Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2015 ****************************************** %chk=H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transit ion structures\11-12\attempt 4 chair frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=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=-5,75=-5,140=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=1,13=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=4,14=-1,18=20,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41241 -0.00002 -0.27758 H 1.80414 -0.00007 -1.27959 C 0.97722 1.20636 0.25665 H 1.30073 2.12579 -0.19917 H 0.82319 1.27879 1.31733 C 0.97721 -1.20636 0.25673 H 1.30068 -2.12583 -0.19902 H 0.82307 -1.27868 1.31739 C -1.41241 -0.00001 0.27758 H -1.80414 -0.00006 1.27959 C -0.97722 -1.20635 -0.25673 H -1.30069 -2.12583 0.19902 H -0.82309 -1.27867 -1.31739 C -0.97721 1.20637 -0.25665 H -1.30072 2.1258 0.19917 H -0.82317 1.27879 -1.31733 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.179 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1777 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5291 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0064 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8467 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5553 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4379 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8902 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8443 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5524 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4366 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1776 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1792 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.529 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8443 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5522 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4369 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0082 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8902 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5555 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4377 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0064 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8901 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0509 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4864 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2373 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7442 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8203 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4561 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0499 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4927 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.234 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7435 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8137 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4596 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.944 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.8373 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.4183 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8372 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.2695 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.475 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4183 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.475 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.2195 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.953 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8461 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.4085 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8463 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.2605 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.4849 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.4083 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.4848 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.2302 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.234 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0496 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4923 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4596 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7432 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8141 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2372 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0512 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4867 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4561 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7446 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.82 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 1.412414 -0.000023 -0.277577 2 1 0 1.804137 -0.000072 -1.279591 3 6 0 0.977222 1.206364 0.256652 4 1 0 1.300731 2.125792 -0.199169 5 1 0 0.823187 1.278789 1.317333 6 6 0 0.977209 -1.206355 0.256726 7 1 0 1.300676 -2.125835 -0.199018 8 1 0 0.823071 -1.278677 1.317393 9 6 0 -1.412414 -0.000013 0.277577 10 1 0 -1.804137 -0.000061 1.279591 11 6 0 -0.977217 -1.206348 -0.256727 12 1 0 -1.300688 -2.125826 0.199021 13 1 0 -0.823085 -1.278673 -1.317393 14 6 0 -0.977213 1.206370 -0.256652 15 1 0 -1.300720 2.125801 0.199167 16 1 0 -0.823173 1.278793 -1.317332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130190 2.437217 1.076001 0.000000 5 H 2.127507 3.056430 1.074252 1.801455 0.000000 6 C 1.389288 2.121131 2.412719 3.378714 2.706391 7 H 2.130196 2.437207 3.378729 4.251627 3.757497 8 H 2.127489 3.056411 2.706356 3.757463 2.557466 9 C 2.878862 3.573650 2.676965 3.479582 2.777470 10 H 3.573650 4.423692 3.199660 4.043042 2.922279 11 C 2.676937 3.199575 3.147153 4.036771 3.448917 12 H 3.479527 4.042903 4.036791 5.000219 4.165678 13 H 2.777340 2.922079 3.448787 4.165501 4.024004 14 C 2.676965 3.199658 2.020717 2.457167 2.392512 15 H 3.479585 4.043043 2.457171 2.631771 2.545330 16 H 2.777465 2.922273 2.392508 2.545322 3.106761 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074246 1.801468 0.000000 9 C 2.676937 3.479529 2.777335 0.000000 10 H 3.199576 4.042903 2.922073 1.075862 0.000000 11 C 2.020746 2.457149 2.392514 1.389288 2.121131 12 H 2.457147 2.631640 2.545343 2.130196 2.437205 13 H 2.392517 2.545350 3.106755 2.127489 3.056409 14 C 3.147152 4.036792 3.448782 1.389302 2.121160 15 H 4.036773 5.000222 4.165500 2.130190 2.437218 16 H 3.448912 4.165676 4.023997 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074244 1.801467 0.000000 14 C 2.412718 3.378728 2.706357 0.000000 15 H 3.378714 4.251627 3.757464 1.076002 0.000000 16 H 2.706388 3.757496 2.557466 1.074251 1.801456 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 1.412414 -0.000022 -0.277577 2 1 0 1.804137 -0.000070 -1.279591 3 6 0 0.977221 1.206365 0.256652 4 1 0 1.300729 2.125793 -0.199169 5 1 0 0.823186 1.278790 1.317333 6 6 0 0.977210 -1.206354 0.256726 7 1 0 1.300678 -2.125834 -0.199018 8 1 0 0.823072 -1.278676 1.317393 9 6 0 -1.412414 -0.000014 0.277577 10 1 0 -1.804137 -0.000063 1.279591 11 6 0 -0.977216 -1.206349 -0.256727 12 1 0 -1.300686 -2.125827 0.199021 13 1 0 -0.823084 -1.278674 -1.317393 14 6 0 -0.977214 1.206369 -0.256652 15 1 0 -1.300722 2.125800 0.199167 16 1 0 -0.823174 1.278792 -1.317332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895915 4.0334808 2.4711691 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452286430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554424938 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 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-15 1.96D-09 XBig12= 2.31D-02 5.89D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-14 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -10.18065 -10.18064 -10.18063 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80942 -0.75410 -0.69866 -0.63360 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47455 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36274 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19863 Alpha virt. eigenvalues -- 0.00319 0.05032 0.11103 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31509 0.32008 Alpha virt. eigenvalues -- 0.36218 0.36527 0.50416 0.50724 0.51350 Alpha virt. eigenvalues -- 0.52532 0.57455 0.57516 0.60772 0.63212 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67287 0.73330 0.75330 Alpha virt. eigenvalues -- 0.80028 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96016 0.97167 0.99105 1.07676 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22739 1.23554 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41913 1.54310 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74792 1.79717 1.81752 1.90168 Alpha virt. eigenvalues -- 1.99367 2.02580 2.04819 2.07405 2.08751 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33065 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60511 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89769 4.17396 4.27044 4.28232 4.41840 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786099 0.379934 0.566673 -0.028259 -0.033447 0.566697 2 H 0.379934 0.617873 -0.054913 -0.007562 0.005997 -0.054914 3 C 0.566673 -0.054913 5.088360 0.362203 0.377034 -0.046237 4 H -0.028259 -0.007562 0.362203 0.574612 -0.042449 0.005821 5 H -0.033447 0.005997 0.377034 -0.042449 0.571767 -0.009258 6 C 0.566697 -0.054914 -0.046237 0.005821 -0.009258 5.088364 7 H -0.028258 -0.007562 0.005821 -0.000231 -0.000096 0.362202 8 H -0.033449 0.005998 -0.009259 -0.000096 0.005311 0.377035 9 C -0.052428 -0.000374 -0.038324 0.001938 -0.006972 -0.038325 10 H -0.000374 0.000027 -0.001118 -0.000045 0.001549 -0.001119 11 C -0.038325 -0.001119 -0.023382 0.000595 -0.000202 0.137285 12 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008702 13 H -0.006973 0.001550 -0.000202 -0.000044 0.000080 -0.020604 14 C -0.038324 -0.001118 0.137316 -0.008703 -0.020605 -0.023382 15 H 0.001938 -0.000045 -0.008703 -0.000769 -0.002029 0.000595 16 H -0.006972 0.001549 -0.020605 -0.002029 0.002257 -0.000202 7 8 9 10 11 12 1 C -0.028258 -0.033449 -0.052428 -0.000374 -0.038325 0.001938 2 H -0.007562 0.005998 -0.000374 0.000027 -0.001119 -0.000045 3 C 0.005821 -0.009259 -0.038324 -0.001118 -0.023382 0.000595 4 H -0.000231 -0.000096 0.001938 -0.000045 0.000595 -0.000002 5 H -0.000096 0.005311 -0.006972 0.001549 -0.000202 -0.000044 6 C 0.362202 0.377035 -0.038325 -0.001119 0.137285 -0.008702 7 H 0.574608 -0.042448 0.001938 -0.000045 -0.008702 -0.000770 8 H -0.042448 0.571767 -0.006973 0.001550 -0.020604 -0.002028 9 C 0.001938 -0.006973 4.786099 0.379934 0.566696 -0.028258 10 H -0.000045 0.001550 0.379934 0.617873 -0.054914 -0.007562 11 C -0.008702 -0.020604 0.566696 -0.054914 5.088365 0.362202 12 H -0.000770 -0.002028 -0.028258 -0.007562 0.362202 0.574608 13 H -0.002028 0.002257 -0.033449 0.005998 0.377035 -0.042448 14 C 0.000595 -0.000202 0.566673 -0.054913 -0.046237 0.005821 15 H -0.000002 -0.000044 -0.028259 -0.007562 0.005821 -0.000231 16 H -0.000044 0.000080 -0.033447 0.005997 -0.009258 -0.000096 13 14 15 16 1 C -0.006973 -0.038324 0.001938 -0.006972 2 H 0.001550 -0.001118 -0.000045 0.001549 3 C -0.000202 0.137316 -0.008703 -0.020605 4 H -0.000044 -0.008703 -0.000769 -0.002029 5 H 0.000080 -0.020605 -0.002029 0.002257 6 C -0.020604 -0.023382 0.000595 -0.000202 7 H -0.002028 0.000595 -0.000002 -0.000044 8 H 0.002257 -0.000202 -0.000044 0.000080 9 C -0.033449 0.566673 -0.028259 -0.033447 10 H 0.005998 -0.054913 -0.007562 0.005997 11 C 0.377035 -0.046237 0.005821 -0.009258 12 H -0.042448 0.005821 -0.000231 -0.000096 13 H 0.571766 -0.009259 -0.000096 0.005311 14 C -0.009259 5.088359 0.362203 0.377034 15 H -0.000096 0.362203 0.574612 -0.042448 16 H 0.005311 0.377034 -0.042448 0.571767 Mulliken charges: 1 1 C -0.036468 2 H 0.114723 3 C -0.335258 4 H 0.145021 5 H 0.151107 6 C -0.335255 7 H 0.145023 8 H 0.151107 9 C -0.036468 10 H 0.114723 11 C -0.335255 12 H 0.145023 13 H 0.151108 14 C -0.335258 15 H 0.145020 16 H 0.151107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078255 3 C -0.039131 6 C -0.039125 9 C 0.078255 11 C -0.039125 14 C -0.039130 APT charges: 1 1 C -0.409707 2 H 0.421592 3 C -0.870143 4 H 0.496841 5 H 0.367348 6 C -0.870091 7 H 0.496842 8 H 0.367319 9 C -0.409707 10 H 0.421592 11 C -0.870093 12 H 0.496840 13 H 0.367321 14 C -0.870143 15 H 0.496842 16 H 0.367347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011884 3 C -0.005953 6 C -0.005931 9 C 0.011885 11 C -0.005932 14 C -0.005954 Electronic spatial extent (au): = 567.6677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2028 YY= -35.4620 ZZ= -36.1370 XY= 0.0000 XZ= -1.7054 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2689 YY= 2.4720 ZZ= 1.7969 XY= 0.0000 XZ= -1.7054 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7590 YYYY= -312.5118 ZZZZ= -90.7456 XXXY= 0.0000 XXXZ= -10.3606 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5127 ZZZY= 0.0000 XXYY= -110.9575 XXZZ= -72.9776 YYZZ= -69.1477 XXYZ= 0.0000 YYXZ= -3.5262 ZZXY= 0.0000 N-N= 2.317452286430D+02 E-N=-1.005885344180D+03 KE= 2.325120790532D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.958 0.000 121.008 -11.592 0.000 77.544 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 0.009036213 0.000001334 0.004060329 2 1 0.002576714 0.000001213 -0.009814470 3 6 -0.005756929 0.002007707 -0.004188009 4 1 0.003761370 0.008012469 -0.002737341 5 1 -0.000690549 0.001059969 0.009243352 6 6 -0.005751571 -0.002008375 -0.004189460 7 1 0.003763043 -0.008012346 -0.002735830 8 1 -0.000690567 -0.001061877 0.009247000 9 6 -0.009036061 0.000000438 -0.004060511 10 1 -0.002576702 0.000001405 0.009814438 11 6 0.005750868 -0.002009095 0.004191319 12 1 -0.003762974 -0.008011654 0.002735361 13 1 0.000690976 -0.001061904 -0.009248133 14 6 0.005756658 0.002008841 0.004188592 15 1 -0.003760853 0.008011913 0.002737014 16 1 0.000690364 0.001059960 -0.009243649 ------------------------------------------------------------------- Cartesian Forces: Max 0.009814470 RMS 0.005229413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012549480 RMS 0.004205428 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03920 0.00491 0.00799 0.00991 0.01202 Eigenvalues --- 0.01534 0.02483 0.02619 0.03859 0.03980 Eigenvalues --- 0.04154 0.04303 0.05337 0.05420 0.05423 Eigenvalues --- 0.05600 0.05683 0.05839 0.06149 0.06785 Eigenvalues --- 0.06970 0.07252 0.08257 0.10873 0.11934 Eigenvalues --- 0.13736 0.14585 0.15208 0.37508 0.37917 Eigenvalues --- 0.38037 0.38157 0.38182 0.38291 0.38300 Eigenvalues --- 0.38592 0.38662 0.38725 0.38930 0.45514 Eigenvalues --- 0.49229 0.51937 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D35 D4 1 0.56609 -0.56607 0.11282 0.11282 0.11282 D41 D7 D32 D38 D1 1 0.11282 0.10995 0.10995 0.10994 0.10994 RFO step: Lambda0=3.742701080D-10 Lambda=-4.47628740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622138 RMS(Int)= 0.00045731 Iteration 2 RMS(Cart)= 0.00033320 RMS(Int)= 0.00027564 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01008 0.00000 0.02604 0.02604 2.05913 R2 2.62540 0.01255 0.00000 0.02823 0.02823 2.65363 R3 2.62537 0.01255 0.00000 0.02826 0.02826 2.65363 R4 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R5 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 R6 3.81860 0.00287 0.00000 -0.04374 -0.04374 3.77486 R7 2.03335 0.00914 0.00000 0.02416 0.02416 2.05750 R8 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R9 3.81866 0.00288 0.00000 -0.04381 -0.04381 3.77485 R10 2.03308 0.01008 0.00000 0.02604 0.02604 2.05913 R11 2.62537 0.01255 0.00000 0.02826 0.02826 2.65363 R12 2.62540 0.01255 0.00000 0.02823 0.02823 2.65363 R13 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R14 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R15 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R16 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 A1 2.06261 -0.00022 0.00000 -0.00606 -0.00643 2.05619 A2 2.06259 -0.00022 0.00000 -0.00604 -0.00641 2.05618 A3 2.10363 0.00012 0.00000 -0.00489 -0.00553 2.09810 A4 2.07705 0.00002 0.00000 -0.00680 -0.00750 2.06955 A5 2.07502 -0.00029 0.00000 -0.01058 -0.01110 2.06392 A6 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A7 1.98644 -0.00042 0.00000 -0.01493 -0.01547 1.97097 A8 1.75502 0.00088 0.00000 0.02446 0.02443 1.77945 A9 1.68316 -0.00028 0.00000 0.01146 0.01158 1.69474 A10 2.07709 0.00002 0.00000 -0.00682 -0.00753 2.06956 A11 2.07502 -0.00029 0.00000 -0.01058 -0.01111 2.06391 A12 1.77752 0.00060 0.00000 0.02128 0.02128 1.79880 A13 1.98647 -0.00042 0.00000 -0.01496 -0.01549 1.97097 A14 1.75497 0.00088 0.00000 0.02450 0.02448 1.77945 A15 1.68314 -0.00028 0.00000 0.01149 0.01161 1.69475 A16 2.06259 -0.00022 0.00000 -0.00604 -0.00641 2.05618 A17 2.06262 -0.00022 0.00000 -0.00606 -0.00643 2.05619 A18 2.10363 0.00012 0.00000 -0.00489 -0.00553 2.09810 A19 1.77752 0.00060 0.00000 0.02128 0.02128 1.79879 A20 1.75497 0.00088 0.00000 0.02451 0.02448 1.77945 A21 1.68314 -0.00028 0.00000 0.01148 0.01161 1.69475 A22 2.07708 0.00002 0.00000 -0.00682 -0.00752 2.06956 A23 2.07503 -0.00029 0.00000 -0.01058 -0.01111 2.06391 A24 1.98647 -0.00042 0.00000 -0.01496 -0.01549 1.97097 A25 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A26 1.75502 0.00088 0.00000 0.02445 0.02443 1.77945 A27 1.68315 -0.00028 0.00000 0.01146 0.01159 1.69474 A28 2.07705 0.00002 0.00000 -0.00680 -0.00750 2.06955 A29 2.07502 -0.00029 0.00000 -0.01058 -0.01110 2.06392 A30 1.98644 -0.00042 0.00000 -0.01493 -0.01547 1.97097 D1 -0.31505 -0.00131 0.00000 -0.05606 -0.05585 -0.37090 D2 -2.87083 0.00010 0.00000 0.00808 0.00791 -2.86292 D3 1.59239 0.00017 0.00000 -0.01509 -0.01506 1.57734 D4 -3.10222 -0.00024 0.00000 -0.00145 -0.00131 -3.10354 D5 0.62518 0.00117 0.00000 0.06269 0.06245 0.68763 D6 -1.19478 0.00123 0.00000 0.03952 0.03948 -1.15530 D7 0.31503 0.00131 0.00000 0.05610 0.05590 0.37093 D8 2.87094 -0.00011 0.00000 -0.00815 -0.00798 2.86296 D9 -1.59233 -0.00017 0.00000 0.01506 0.01503 -1.57730 D10 3.10221 0.00024 0.00000 0.00149 0.00135 3.10356 D11 -0.62507 -0.00117 0.00000 -0.06277 -0.06252 -0.68759 D12 1.19484 -0.00123 0.00000 -0.03955 -0.03951 1.15533 D13 0.95895 -0.00061 0.00000 -0.01174 -0.01201 0.94694 D14 3.10385 -0.00005 0.00000 -0.00244 -0.00247 3.10138 D15 -1.15922 -0.00037 0.00000 -0.00971 -0.00988 -1.16910 D16 3.10385 -0.00005 0.00000 -0.00244 -0.00247 3.10137 D17 -1.03445 0.00051 0.00000 0.00685 0.00707 -1.02738 D18 0.98567 0.00019 0.00000 -0.00042 -0.00034 0.98534 D19 -1.15922 -0.00037 0.00000 -0.00971 -0.00988 -1.16910 D20 0.98567 0.00019 0.00000 -0.00042 -0.00034 0.98534 D21 3.00580 -0.00014 0.00000 -0.00769 -0.00775 2.99805 D22 -0.95911 0.00061 0.00000 0.01182 0.01209 -0.94702 D23 -3.10400 0.00005 0.00000 0.00252 0.00255 -3.10145 D24 1.15905 0.00038 0.00000 0.00980 0.00997 1.16901 D25 -3.10400 0.00005 0.00000 0.00252 0.00255 -3.10145 D26 1.03429 -0.00051 0.00000 -0.00678 -0.00700 1.02729 D27 -0.98585 -0.00018 0.00000 0.00051 0.00042 -0.98542 D28 1.15904 0.00038 0.00000 0.00980 0.00997 1.16901 D29 -0.98585 -0.00018 0.00000 0.00050 0.00042 -0.98542 D30 -3.00598 0.00014 0.00000 0.00779 0.00784 -2.99814 D31 -1.59233 -0.00017 0.00000 0.01506 0.01503 -1.57730 D32 0.31502 0.00131 0.00000 0.05611 0.05590 0.37093 D33 2.87093 -0.00010 0.00000 -0.00815 -0.00797 2.86296 D34 1.19484 -0.00123 0.00000 -0.03955 -0.03951 1.15533 D35 3.10220 0.00024 0.00000 0.00149 0.00136 3.10356 D36 -0.62507 -0.00117 0.00000 -0.06276 -0.06252 -0.68759 D37 1.59239 0.00017 0.00000 -0.01509 -0.01505 1.57734 D38 -0.31505 -0.00131 0.00000 -0.05606 -0.05585 -0.37090 D39 -2.87083 0.00011 0.00000 0.00808 0.00791 -2.86292 D40 -1.19478 0.00123 0.00000 0.03952 0.03949 -1.15530 D41 -3.10223 -0.00024 0.00000 -0.00144 -0.00131 -3.10354 D42 0.62518 0.00117 0.00000 0.06270 0.06245 0.68763 Item Value Threshold Converged? Maximum Force 0.012549 0.000450 NO RMS Force 0.004205 0.000300 NO Maximum Displacement 0.036489 0.001800 NO RMS Displacement 0.016083 0.001200 NO Predicted change in Energy=-2.364030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430402 -0.000012 -0.274556 2 1 0 1.818563 -0.000031 -1.292718 3 6 0 0.967018 1.217406 0.249911 4 1 0 1.316350 2.145101 -0.200424 5 1 0 0.827881 1.294782 1.325551 6 6 0 0.966998 -1.217406 0.249945 7 1 0 1.316329 -2.145126 -0.200340 8 1 0 0.827828 -1.294732 1.325584 9 6 0 -1.430402 -0.000003 0.274556 10 1 0 -1.818563 -0.000019 1.292718 11 6 0 -0.967007 -1.217400 -0.249945 12 1 0 -1.316343 -2.145117 0.200341 13 1 0 -0.827838 -1.294727 -1.325584 14 6 0 -0.967009 1.217412 -0.249911 15 1 0 -1.316336 2.145110 0.200422 16 1 0 -0.827871 1.294787 -1.325551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089643 0.000000 3 C 1.404243 2.141725 0.000000 4 H 2.149422 2.459048 1.088785 0.000000 5 H 2.144730 3.084367 1.087358 1.813903 0.000000 6 C 1.404241 2.141722 2.434812 3.410475 2.736306 7 H 2.149426 2.459057 3.410479 4.290227 3.794719 8 H 2.144724 3.084365 2.736290 3.794707 2.589514 9 C 2.913027 3.607232 2.688924 3.517346 2.807294 10 H 3.607232 4.462417 3.213881 4.081506 2.946396 11 C 2.688905 3.213839 3.149379 4.064798 3.466247 12 H 3.517330 4.081453 4.064819 5.049521 4.206744 13 H 2.807240 2.946312 3.466194 4.206655 4.059000 14 C 2.688924 3.213880 1.997569 2.465114 2.389497 15 H 3.517347 4.081506 2.465114 2.663027 2.566445 16 H 2.807293 2.946395 2.389497 2.566444 3.125677 6 7 8 9 10 6 C 0.000000 7 H 1.088785 0.000000 8 H 1.087358 1.813904 0.000000 9 C 2.688905 3.517331 2.807239 0.000000 10 H 3.213839 4.081453 2.946311 1.089643 0.000000 11 C 1.997565 2.465108 2.389499 1.404241 2.141722 12 H 2.465108 2.662989 2.566476 2.149426 2.459056 13 H 2.389500 2.566477 3.125688 2.144725 3.084365 14 C 3.149378 4.064819 3.466193 1.404243 2.141725 15 H 4.064799 5.049521 4.206655 2.149422 2.459048 16 H 3.466246 4.206744 4.058998 2.144730 3.084367 11 12 13 14 15 11 C 0.000000 12 H 1.088785 0.000000 13 H 1.087357 1.813904 0.000000 14 C 2.434812 3.410479 2.736290 0.000000 15 H 3.410475 4.290227 3.794708 1.088785 0.000000 16 H 2.736306 3.794719 2.589514 1.087358 1.813903 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 1.431905 -0.000010 -0.266606 2 1 0 1.825716 -0.000028 -1.282596 3 6 0 0.965613 1.217407 0.255279 4 1 0 1.317440 2.145103 -0.193108 5 1 0 0.820503 1.294783 1.330129 6 6 0 0.965597 -1.217405 0.255313 7 1 0 1.317425 -2.145124 -0.193025 8 1 0 0.820454 -1.294731 1.330162 9 6 0 -1.431905 -0.000005 0.266606 10 1 0 -1.825716 -0.000022 1.282596 11 6 0 -0.965602 -1.217402 -0.255313 12 1 0 -1.317433 -2.145119 0.193026 13 1 0 -0.820460 -1.294728 -1.330162 14 6 0 -0.965608 1.217411 -0.255279 15 1 0 -1.317432 2.145108 0.193108 16 1 0 -0.820497 1.294785 -1.330129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178643 4.0165042 2.4431092 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1811272738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 4 chair frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002862 0.000000 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556849901 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.001421337 0.000000935 0.000803989 2 1 -0.000121872 0.000000056 -0.000608127 3 6 -0.001304381 0.000202861 -0.000741998 4 1 0.000275905 0.000418322 -0.000031062 5 1 0.000135179 0.000151936 0.000504169 6 6 -0.001304742 -0.000203216 -0.000742224 7 1 0.000276060 -0.000418193 -0.000031412 8 1 0.000135405 -0.000152700 0.000504596 9 6 -0.001421363 0.000000868 -0.000804005 10 1 0.000121869 0.000000077 0.000608136 11 6 0.001304714 -0.000203308 0.000742412 12 1 -0.000276059 -0.000418140 0.000031358 13 1 -0.000135365 -0.000152683 -0.000504688 14 6 0.001304383 0.000202968 0.000741990 15 1 -0.000275866 0.000418269 0.000031060 16 1 -0.000135202 0.000151945 -0.000504193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421363 RMS 0.000603293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848924 RMS 0.000267572 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03919 0.00491 0.00851 0.01029 0.01202 Eigenvalues --- 0.01537 0.02482 0.02618 0.03857 0.03979 Eigenvalues --- 0.04151 0.04308 0.05336 0.05420 0.05426 Eigenvalues --- 0.05598 0.05681 0.05838 0.06152 0.06781 Eigenvalues --- 0.06967 0.07249 0.08281 0.10865 0.11914 Eigenvalues --- 0.13723 0.14585 0.15197 0.37505 0.37917 Eigenvalues --- 0.37954 0.38157 0.38182 0.38282 0.38300 Eigenvalues --- 0.38510 0.38592 0.38662 0.38929 0.45511 Eigenvalues --- 0.49229 0.51510 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D35 D4 1 -0.56770 0.56767 -0.11084 -0.11084 -0.11084 D41 D7 D32 D38 D1 1 -0.11084 -0.10767 -0.10767 -0.10766 -0.10766 RFO step: Lambda0=7.695823145D-13 Lambda=-1.36397436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00599118 RMS(Int)= 0.00007373 Iteration 2 RMS(Cart)= 0.00005326 RMS(Int)= 0.00005275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00052 0.00000 0.00181 0.00181 2.06093 R2 2.65363 0.00085 0.00000 0.00518 0.00518 2.65882 R3 2.65363 0.00085 0.00000 0.00519 0.00519 2.65882 R4 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R5 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R6 3.77486 -0.00028 0.00000 -0.04761 -0.04761 3.72725 R7 2.05750 0.00046 0.00000 0.00206 0.00206 2.05957 R8 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R9 3.77485 -0.00028 0.00000 -0.04761 -0.04761 3.72724 R10 2.05913 0.00052 0.00000 0.00181 0.00181 2.06093 R11 2.65363 0.00085 0.00000 0.00519 0.00519 2.65882 R12 2.65363 0.00085 0.00000 0.00518 0.00518 2.65882 R13 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R14 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R15 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R16 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 A1 2.05619 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A2 2.05618 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A3 2.09810 0.00004 0.00000 -0.00414 -0.00429 2.09381 A4 2.06955 0.00002 0.00000 -0.00463 -0.00472 2.06483 A5 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A6 1.79881 0.00008 0.00000 0.00891 0.00893 1.80774 A7 1.97097 -0.00009 0.00000 -0.00653 -0.00663 1.96434 A8 1.77945 0.00009 0.00000 0.00658 0.00658 1.78604 A9 1.69474 0.00005 0.00000 0.00935 0.00936 1.70410 A10 2.06956 0.00002 0.00000 -0.00464 -0.00473 2.06483 A11 2.06391 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A12 1.79880 0.00008 0.00000 0.00892 0.00894 1.80774 A13 1.97097 -0.00009 0.00000 -0.00653 -0.00664 1.96434 A14 1.77945 0.00009 0.00000 0.00658 0.00659 1.78604 A15 1.69475 0.00005 0.00000 0.00934 0.00935 1.70410 A16 2.05618 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A17 2.05619 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A18 2.09810 0.00004 0.00000 -0.00414 -0.00429 2.09381 A19 1.79879 0.00008 0.00000 0.00892 0.00894 1.80774 A20 1.77945 0.00009 0.00000 0.00658 0.00659 1.78604 A21 1.69475 0.00005 0.00000 0.00934 0.00935 1.70410 A22 2.06956 0.00002 0.00000 -0.00464 -0.00473 2.06483 A23 2.06391 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A24 1.97097 -0.00009 0.00000 -0.00653 -0.00664 1.96434 A25 1.79881 0.00008 0.00000 0.00891 0.00893 1.80774 A26 1.77945 0.00009 0.00000 0.00658 0.00658 1.78604 A27 1.69474 0.00005 0.00000 0.00935 0.00936 1.70410 A28 2.06955 0.00002 0.00000 -0.00463 -0.00472 2.06483 A29 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A30 1.97097 -0.00009 0.00000 -0.00653 -0.00663 1.96434 D1 -0.37090 -0.00024 0.00000 -0.02066 -0.02062 -0.39152 D2 -2.86292 0.00002 0.00000 0.00643 0.00640 -2.85652 D3 1.57734 -0.00007 0.00000 -0.00868 -0.00868 1.56866 D4 -3.10354 0.00001 0.00000 0.00375 0.00377 -3.09976 D5 0.68763 0.00027 0.00000 0.03085 0.03080 0.71842 D6 -1.15530 0.00019 0.00000 0.01573 0.01571 -1.13958 D7 0.37093 0.00024 0.00000 0.02064 0.02060 0.39153 D8 2.86296 -0.00002 0.00000 -0.00646 -0.00643 2.85653 D9 -1.57730 0.00007 0.00000 0.00866 0.00865 -1.56865 D10 3.10356 -0.00001 0.00000 -0.00377 -0.00379 3.09977 D11 -0.68759 -0.00027 0.00000 -0.03088 -0.03083 -0.71842 D12 1.15533 -0.00019 0.00000 -0.01576 -0.01574 1.13959 D13 0.94694 -0.00012 0.00000 -0.00339 -0.00341 0.94353 D14 3.10138 -0.00003 0.00000 -0.00213 -0.00213 3.09924 D15 -1.16910 -0.00008 0.00000 -0.00468 -0.00470 -1.17380 D16 3.10137 -0.00003 0.00000 -0.00213 -0.00213 3.09924 D17 -1.02738 0.00006 0.00000 -0.00087 -0.00086 -1.02823 D18 0.98534 0.00001 0.00000 -0.00342 -0.00343 0.98191 D19 -1.16910 -0.00008 0.00000 -0.00468 -0.00470 -1.17380 D20 0.98534 0.00001 0.00000 -0.00342 -0.00343 0.98191 D21 2.99805 -0.00005 0.00000 -0.00596 -0.00599 2.99206 D22 -0.94702 0.00012 0.00000 0.00345 0.00347 -0.94354 D23 -3.10145 0.00003 0.00000 0.00220 0.00220 -3.09926 D24 1.16901 0.00008 0.00000 0.00475 0.00477 1.17378 D25 -3.10145 0.00003 0.00000 0.00220 0.00220 -3.09926 D26 1.02729 -0.00006 0.00000 0.00094 0.00092 1.02822 D27 -0.98542 -0.00001 0.00000 0.00349 0.00350 -0.98193 D28 1.16901 0.00008 0.00000 0.00475 0.00477 1.17378 D29 -0.98542 -0.00001 0.00000 0.00349 0.00350 -0.98193 D30 -2.99814 0.00005 0.00000 0.00604 0.00607 -2.99207 D31 -1.57730 0.00007 0.00000 0.00866 0.00865 -1.56865 D32 0.37093 0.00024 0.00000 0.02064 0.02060 0.39153 D33 2.86296 -0.00002 0.00000 -0.00646 -0.00643 2.85653 D34 1.15533 -0.00019 0.00000 -0.01576 -0.01574 1.13959 D35 3.10356 -0.00001 0.00000 -0.00377 -0.00379 3.09977 D36 -0.68759 -0.00027 0.00000 -0.03088 -0.03083 -0.71842 D37 1.57734 -0.00007 0.00000 -0.00868 -0.00868 1.56866 D38 -0.37090 -0.00024 0.00000 -0.02066 -0.02062 -0.39152 D39 -2.86292 0.00002 0.00000 0.00643 0.00640 -2.85652 D40 -1.15530 0.00019 0.00000 0.01573 0.01571 -1.13958 D41 -3.10354 0.00001 0.00000 0.00375 0.00377 -3.09976 D42 0.68763 0.00027 0.00000 0.03085 0.03080 0.71843 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.023172 0.001800 NO RMS Displacement 0.005984 0.001200 NO Predicted change in Energy=-6.911048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430171 -0.000005 -0.272007 2 1 0 1.814906 -0.000009 -1.292491 3 6 0 0.954756 1.218277 0.247010 4 1 0 1.311261 2.145364 -0.201593 5 1 0 0.825351 1.298869 1.324830 6 6 0 0.954745 -1.218280 0.247017 7 1 0 1.311246 -2.145373 -0.201576 8 1 0 0.825334 -1.298861 1.324837 9 6 0 -1.430171 0.000005 0.272007 10 1 0 -1.814906 0.000003 1.292491 11 6 0 -0.954753 -1.218274 -0.247017 12 1 0 -1.311260 -2.145364 0.201577 13 1 0 -0.825342 -1.298856 -1.324837 14 6 0 -0.954747 1.218283 -0.247011 15 1 0 -1.311246 2.145373 0.201592 16 1 0 -0.825342 1.298873 -1.324831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090599 0.000000 3 C 1.406986 2.143395 0.000000 4 H 2.149815 2.458931 1.089876 0.000000 5 H 2.145407 3.084910 1.088548 1.811803 0.000000 6 C 1.406986 2.143395 2.436557 3.412104 2.741251 7 H 2.149816 2.458933 3.412104 4.290737 3.798527 8 H 2.145406 3.084910 2.741248 3.798525 2.597729 9 C 2.911616 3.602523 2.678187 3.513162 2.807643 10 H 3.602523 4.456193 3.201288 4.075264 2.942627 11 C 2.678183 3.201280 3.134815 4.055976 3.460560 12 H 3.513160 4.075254 4.055980 5.044850 4.205894 13 H 2.807633 2.942611 3.460551 4.205877 4.061243 14 C 2.678187 3.201288 1.972374 2.448741 2.376116 15 H 3.513162 4.075263 2.448742 2.653319 2.557984 16 H 2.807643 2.942626 2.376116 2.557984 3.121777 6 7 8 9 10 6 C 0.000000 7 H 1.089876 0.000000 8 H 1.088548 1.811803 0.000000 9 C 2.678183 3.513160 2.807633 0.000000 10 H 3.201280 4.075254 2.942611 1.090599 0.000000 11 C 1.972373 2.448741 2.376116 1.406986 2.143395 12 H 2.448741 2.653314 2.557991 2.149816 2.458933 13 H 2.376116 2.557991 3.121779 2.145406 3.084910 14 C 3.134815 4.055980 3.460550 1.406986 2.143395 15 H 4.055976 5.044850 4.205877 2.149815 2.458931 16 H 3.460560 4.205894 4.061243 2.145407 3.084910 11 12 13 14 15 11 C 0.000000 12 H 1.089876 0.000000 13 H 1.088548 1.811803 0.000000 14 C 2.436557 3.412104 2.741249 0.000000 15 H 3.412104 4.290737 3.798526 1.089876 0.000000 16 H 2.741251 3.798527 2.597729 1.088548 1.811803 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 1.432224 -0.000002 -0.260982 2 1 0 1.824808 -0.000005 -1.278471 3 6 0 0.952821 1.218278 0.254358 4 1 0 1.312769 2.145366 -0.191485 5 1 0 0.815117 1.298869 1.331149 6 6 0 0.952817 -1.218279 0.254365 7 1 0 1.312766 -2.145370 -0.191469 8 1 0 0.815107 -1.298860 1.331156 9 6 0 -1.432224 -0.000001 0.260982 10 1 0 -1.824809 -0.000004 1.278471 11 6 0 -0.952819 -1.218278 -0.254365 12 1 0 -1.312768 -2.145369 0.191469 13 1 0 -0.815108 -1.298859 -1.331156 14 6 0 -0.952820 1.218279 -0.254358 15 1 0 -1.312767 2.145367 0.191485 16 1 0 -0.815116 1.298870 -1.331149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161606 4.0601963 2.4561408 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5380381007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 4 chair frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001343 -0.000001 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556928718 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000200489 -0.000000033 -0.000057144 2 1 -0.000061439 0.000000000 0.000036536 3 6 -0.000205542 0.000174531 -0.000015618 4 1 -0.000007242 -0.000022874 0.000029967 5 1 0.000031765 0.000027243 -0.000021312 6 6 -0.000205726 -0.000174416 -0.000015655 7 1 -0.000007261 0.000022913 0.000029893 8 1 0.000031888 -0.000027365 -0.000021324 9 6 -0.000200534 -0.000000029 0.000057143 10 1 0.000061434 0.000000003 -0.000036520 11 6 0.000205760 -0.000174451 0.000015633 12 1 0.000007256 0.000022902 -0.000029887 13 1 -0.000031892 -0.000027358 0.000021337 14 6 0.000205577 0.000174557 0.000015593 15 1 0.000007236 -0.000022866 -0.000029957 16 1 -0.000031771 0.000027242 0.000021316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205760 RMS 0.000091723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182016 RMS 0.000046348 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03918 0.00491 0.00744 0.00994 0.01201 Eigenvalues --- 0.01536 0.02482 0.02618 0.03855 0.03977 Eigenvalues --- 0.04149 0.04305 0.05335 0.05417 0.05427 Eigenvalues --- 0.05594 0.05678 0.05836 0.06153 0.06777 Eigenvalues --- 0.06964 0.07247 0.08283 0.10856 0.11891 Eigenvalues --- 0.13708 0.14576 0.15185 0.37501 0.37917 Eigenvalues --- 0.37955 0.38157 0.38182 0.38283 0.38300 Eigenvalues --- 0.38515 0.38592 0.38662 0.38928 0.45508 Eigenvalues --- 0.49228 0.51379 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D35 D4 1 -0.56806 0.56805 -0.11013 -0.11013 -0.11012 D41 D7 D32 D38 D1 1 -0.11012 -0.10681 -0.10681 -0.10679 -0.10679 RFO step: Lambda0=2.554657874D-13 Lambda=-4.70556882D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149105 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R2 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R3 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R4 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R5 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R6 3.72725 -0.00011 0.00000 -0.01073 -0.01073 3.71651 R7 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R8 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R9 3.72724 -0.00011 0.00000 -0.01073 -0.01073 3.71651 R10 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R11 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R12 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R13 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R14 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R15 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R16 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 A1 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A2 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A3 2.09381 0.00003 0.00000 -0.00070 -0.00071 2.09310 A4 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A5 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A6 1.80774 -0.00001 0.00000 0.00160 0.00160 1.80934 A7 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 A8 1.78604 0.00000 0.00000 0.00110 0.00110 1.78713 A9 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A10 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A11 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A12 1.80774 -0.00001 0.00000 0.00160 0.00160 1.80934 A13 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 A14 1.78604 0.00000 0.00000 0.00110 0.00110 1.78713 A15 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A16 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A17 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A18 2.09381 0.00003 0.00000 -0.00070 -0.00071 2.09310 A19 1.80774 -0.00001 0.00000 0.00160 0.00160 1.80934 A20 1.78604 0.00000 0.00000 0.00110 0.00110 1.78714 A21 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A22 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A23 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A24 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 A25 1.80774 -0.00001 0.00000 0.00160 0.00160 1.80934 A26 1.78604 0.00000 0.00000 0.00110 0.00110 1.78714 A27 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A28 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A29 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A30 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 D1 -0.39152 -0.00002 0.00000 -0.00356 -0.00356 -0.39509 D2 -2.85652 0.00000 0.00000 0.00162 0.00162 -2.85490 D3 1.56866 -0.00002 0.00000 -0.00163 -0.00163 1.56702 D4 -3.09976 0.00000 0.00000 0.00091 0.00091 -3.09885 D5 0.71842 0.00002 0.00000 0.00609 0.00609 0.72452 D6 -1.13958 0.00000 0.00000 0.00284 0.00284 -1.13674 D7 0.39153 0.00002 0.00000 0.00356 0.00356 0.39509 D8 2.85653 0.00000 0.00000 -0.00163 -0.00163 2.85490 D9 -1.56865 0.00002 0.00000 0.00162 0.00162 -1.56702 D10 3.09977 0.00000 0.00000 -0.00092 -0.00092 3.09885 D11 -0.71842 -0.00002 0.00000 -0.00610 -0.00610 -0.72452 D12 1.13959 0.00000 0.00000 -0.00285 -0.00285 1.13674 D13 0.94353 -0.00003 0.00000 -0.00071 -0.00071 0.94282 D14 3.09924 -0.00001 0.00000 -0.00074 -0.00074 3.09851 D15 -1.17380 -0.00002 0.00000 -0.00121 -0.00121 -1.17501 D16 3.09924 -0.00001 0.00000 -0.00074 -0.00074 3.09851 D17 -1.02823 0.00001 0.00000 -0.00076 -0.00076 -1.02899 D18 0.98191 -0.00001 0.00000 -0.00124 -0.00124 0.98067 D19 -1.17380 -0.00002 0.00000 -0.00121 -0.00121 -1.17501 D20 0.98191 -0.00001 0.00000 -0.00124 -0.00124 0.98067 D21 2.99206 -0.00002 0.00000 -0.00172 -0.00172 2.99034 D22 -0.94354 0.00003 0.00000 0.00072 0.00072 -0.94282 D23 -3.09926 0.00001 0.00000 0.00075 0.00075 -3.09851 D24 1.17378 0.00002 0.00000 0.00123 0.00123 1.17501 D25 -3.09926 0.00001 0.00000 0.00075 0.00075 -3.09851 D26 1.02822 -0.00001 0.00000 0.00078 0.00078 1.02899 D27 -0.98193 0.00001 0.00000 0.00126 0.00126 -0.98067 D28 1.17378 0.00002 0.00000 0.00123 0.00123 1.17501 D29 -0.98193 0.00001 0.00000 0.00126 0.00126 -0.98067 D30 -2.99207 0.00002 0.00000 0.00174 0.00174 -2.99034 D31 -1.56865 0.00002 0.00000 0.00162 0.00162 -1.56702 D32 0.39153 0.00002 0.00000 0.00356 0.00356 0.39509 D33 2.85653 0.00000 0.00000 -0.00163 -0.00163 2.85490 D34 1.13959 0.00000 0.00000 -0.00285 -0.00285 1.13674 D35 3.09977 0.00000 0.00000 -0.00092 -0.00092 3.09885 D36 -0.71842 -0.00002 0.00000 -0.00610 -0.00610 -0.72452 D37 1.56866 -0.00002 0.00000 -0.00163 -0.00163 1.56702 D38 -0.39152 -0.00002 0.00000 -0.00356 -0.00356 -0.39509 D39 -2.85652 0.00000 0.00000 0.00162 0.00162 -2.85490 D40 -1.13958 0.00000 0.00000 0.00284 0.00284 -1.13674 D41 -3.09976 0.00000 0.00000 0.00091 0.00091 -3.09885 D42 0.71843 0.00002 0.00000 0.00609 0.00609 0.72452 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005289 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-2.352741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429628 -0.000003 -0.271457 2 1 0 1.813735 -0.000005 -1.292116 3 6 0 0.951957 1.218556 0.246491 4 1 0 1.309755 2.145251 -0.201981 5 1 0 0.824622 1.300054 1.324553 6 6 0 0.951949 -1.218559 0.246492 7 1 0 1.309740 -2.145257 -0.201980 8 1 0 0.824613 -1.300056 1.324554 9 6 0 -1.429628 0.000007 0.271457 10 1 0 -1.813735 0.000008 1.292116 11 6 0 -0.951957 -1.218553 -0.246491 12 1 0 -1.309755 -2.145248 0.201982 13 1 0 -0.824622 -1.300051 -1.324553 14 6 0 -0.951949 1.218562 -0.246492 15 1 0 -1.309740 2.145260 0.201980 16 1 0 -0.824613 1.300059 -1.324554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143563 0.000000 4 H 2.149724 2.458559 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143563 2.437115 3.412385 2.742597 7 H 2.149724 2.458559 3.412385 4.290508 3.799448 8 H 2.145561 3.084713 2.742598 3.799449 2.600110 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073153 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459450 12 H 3.511472 4.073154 4.053702 5.043153 4.205453 13 H 2.807272 2.941445 3.459450 4.205453 4.061812 14 C 2.675338 3.198005 1.966695 2.444593 2.372978 15 H 3.511472 4.073153 2.444593 2.650460 2.555395 16 H 2.807272 2.941445 2.372978 2.555395 3.120536 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811082 0.000000 9 C 2.675338 3.511472 2.807272 0.000000 10 H 3.198006 4.073154 2.941445 1.090542 0.000000 11 C 1.966695 2.444593 2.372978 1.407596 2.143563 12 H 2.444593 2.650460 2.555395 2.149724 2.458559 13 H 2.372978 2.555395 3.120536 2.145561 3.084713 14 C 3.131680 4.053702 3.459450 1.407596 2.143563 15 H 4.053702 5.043153 4.205453 2.149724 2.458559 16 H 3.459450 4.205453 4.061812 2.145561 3.084713 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742598 0.000000 15 H 3.412385 4.290508 3.799449 1.089913 0.000000 16 H 2.742598 3.799449 2.600110 1.088611 1.811082 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 1.431780 0.000000 -0.259864 2 1 0 1.824145 0.000000 -1.277377 3 6 0 0.949924 1.218558 0.254197 4 1 0 1.311341 2.145254 -0.191361 5 1 0 0.813858 1.300055 1.331192 6 6 0 0.949924 -1.218558 0.254197 7 1 0 1.311341 -2.145254 -0.191361 8 1 0 0.813858 -1.300055 1.331192 9 6 0 -1.431781 0.000000 0.259864 10 1 0 -1.824145 0.000000 1.277377 11 6 0 -0.949924 -1.218558 -0.254197 12 1 0 -1.311341 -2.145254 0.191362 13 1 0 -0.813858 -1.300055 -1.331192 14 6 0 -0.949924 1.218558 -0.254197 15 1 0 -1.311341 2.145254 0.191361 16 1 0 -0.813858 1.300055 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153651 4.0715291 2.4594864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6364908611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 4 chair frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000268 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. SCF Done: E(RB3LYP) = -234.556931036 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 0.000018341 -0.000000039 -0.000036560 2 1 -0.000003518 -0.000000002 0.000010638 3 6 -0.000001831 0.000029248 0.000018034 4 1 -0.000002134 -0.000006654 0.000000744 5 1 0.000002557 -0.000000528 -0.000006942 6 6 -0.000001832 -0.000029217 0.000018026 7 1 -0.000002137 0.000006660 0.000000749 8 1 0.000002563 0.000000533 -0.000006955 9 6 -0.000018240 -0.000000038 0.000036557 10 1 0.000003528 -0.000000002 -0.000010670 11 6 0.000001759 -0.000029147 -0.000018002 12 1 0.000002144 0.000006660 -0.000000758 13 1 -0.000002553 0.000000527 0.000006956 14 6 0.000001759 0.000029176 -0.000018005 15 1 0.000002141 -0.000006655 -0.000000754 16 1 -0.000002547 -0.000000522 0.000006940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036560 RMS 0.000013489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026108 RMS 0.000006285 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03918 0.00491 0.00758 0.00999 0.01201 Eigenvalues --- 0.01536 0.02482 0.02618 0.03854 0.03977 Eigenvalues --- 0.04148 0.04305 0.05334 0.05416 0.05424 Eigenvalues --- 0.05594 0.05678 0.05836 0.06149 0.06776 Eigenvalues --- 0.06964 0.07247 0.08274 0.10853 0.11887 Eigenvalues --- 0.13704 0.14573 0.15182 0.37501 0.37917 Eigenvalues --- 0.37940 0.38157 0.38182 0.38282 0.38300 Eigenvalues --- 0.38505 0.38592 0.38662 0.38928 0.45507 Eigenvalues --- 0.49228 0.51395 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D35 D4 1 0.56813 -0.56812 0.10999 0.10999 0.10998 D41 D7 D32 D38 D1 1 0.10998 0.10664 0.10664 0.10663 0.10663 RFO step: Lambda0=2.081668171D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003209 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 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R3 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R12 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 A1 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A2 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A3 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A12 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A15 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A16 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A17 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A18 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A20 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A26 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A27 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A28 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A29 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D5 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D8 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D11 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D15 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D16 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D17 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D18 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D20 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D21 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D25 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D26 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D27 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D28 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D29 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D30 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D39 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D42 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.628867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6399 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6399 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9257 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4721 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2454 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9632 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4721 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7586 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6399 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9257 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6674 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4721 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6674 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3953 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7587 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2454 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9632 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4721 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6368 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5738 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7839 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5118 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1305 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6368 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5738 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7839 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5512 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5118 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1305 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0196 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.5313 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3233 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5313 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.957 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3233 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3338 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0196 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5313 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3233 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5313 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.957 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.1884 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3233 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1883 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3337 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7839 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6368 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5738 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5118 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6368 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.5738 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.5512 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.5118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429628 -0.000003 -0.271457 2 1 0 1.813735 -0.000005 -1.292116 3 6 0 0.951957 1.218556 0.246491 4 1 0 1.309755 2.145251 -0.201981 5 1 0 0.824622 1.300054 1.324553 6 6 0 0.951949 -1.218559 0.246492 7 1 0 1.309740 -2.145257 -0.201980 8 1 0 0.824613 -1.300056 1.324554 9 6 0 -1.429628 0.000007 0.271457 10 1 0 -1.813735 0.000008 1.292116 11 6 0 -0.951957 -1.218553 -0.246491 12 1 0 -1.309755 -2.145248 0.201982 13 1 0 -0.824622 -1.300051 -1.324553 14 6 0 -0.951949 1.218562 -0.246492 15 1 0 -1.309740 2.145260 0.201980 16 1 0 -0.824613 1.300059 -1.324554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143563 0.000000 4 H 2.149724 2.458559 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143563 2.437115 3.412385 2.742597 7 H 2.149724 2.458559 3.412385 4.290508 3.799448 8 H 2.145561 3.084713 2.742598 3.799449 2.600110 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073153 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459450 12 H 3.511472 4.073154 4.053702 5.043153 4.205453 13 H 2.807272 2.941445 3.459450 4.205453 4.061812 14 C 2.675338 3.198005 1.966695 2.444593 2.372978 15 H 3.511472 4.073153 2.444593 2.650460 2.555395 16 H 2.807272 2.941445 2.372978 2.555395 3.120536 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811082 0.000000 9 C 2.675338 3.511472 2.807272 0.000000 10 H 3.198006 4.073154 2.941445 1.090542 0.000000 11 C 1.966695 2.444593 2.372978 1.407596 2.143563 12 H 2.444593 2.650460 2.555395 2.149724 2.458559 13 H 2.372978 2.555395 3.120536 2.145561 3.084713 14 C 3.131680 4.053702 3.459450 1.407596 2.143563 15 H 4.053702 5.043153 4.205453 2.149724 2.458559 16 H 3.459450 4.205453 4.061812 2.145561 3.084713 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742598 0.000000 15 H 3.412385 4.290508 3.799449 1.089913 0.000000 16 H 2.742598 3.799449 2.600110 1.088611 1.811082 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 1.431780 0.000000 -0.259864 2 1 0 1.824145 0.000000 -1.277377 3 6 0 0.949924 1.218558 0.254197 4 1 0 1.311341 2.145254 -0.191361 5 1 0 0.813858 1.300055 1.331192 6 6 0 0.949924 -1.218558 0.254197 7 1 0 1.311341 -2.145254 -0.191361 8 1 0 0.813858 -1.300055 1.331192 9 6 0 -1.431781 0.000000 0.259864 10 1 0 -1.824145 0.000000 1.277377 11 6 0 -0.949924 -1.218558 -0.254197 12 1 0 -1.311341 -2.145254 0.191362 13 1 0 -0.813858 -1.300055 -1.331192 14 6 0 -0.949924 1.218558 -0.254197 15 1 0 -1.311341 2.145254 0.191361 16 1 0 -0.813858 1.300055 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153651 4.0715291 2.4594864 ********************************************************************** 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15210 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35271 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40521 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616896 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 8 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 9 C -0.055242 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 16 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 7 8 9 10 11 12 1 C -0.028106 -0.033073 -0.055242 -0.000547 -0.040094 0.002177 2 H -0.007270 0.005616 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005481 -0.008042 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000204 -0.000122 0.002177 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004802 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.359541 0.375414 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.577452 -0.041733 0.002177 -0.000048 -0.009421 -0.000788 8 H -0.041733 0.575646 -0.007680 0.001523 -0.023464 -0.002095 9 C 0.002177 -0.007680 4.832003 0.377864 0.552735 -0.028106 10 H -0.000048 0.001523 0.377864 0.616896 -0.053261 -0.007270 11 C -0.009421 -0.023464 0.552735 -0.053261 5.092119 0.359541 12 H -0.000788 -0.002095 -0.028106 -0.007270 0.359541 0.577452 13 H -0.002095 0.002416 -0.033073 0.005616 0.375414 -0.041733 14 C 0.000565 -0.000150 0.552735 -0.053261 -0.047645 0.005481 15 H -0.000002 -0.000044 -0.028106 -0.007270 0.005481 -0.000204 16 H -0.000044 0.000066 -0.033073 0.005616 -0.008042 -0.000122 13 14 15 16 1 C -0.007680 -0.040094 0.002177 -0.007680 2 H 0.001523 -0.001121 -0.000048 0.001523 3 C -0.000150 0.148981 -0.009421 -0.023464 4 H -0.000044 -0.009421 -0.000788 -0.002095 5 H 0.000066 -0.023464 -0.002095 0.002416 6 C -0.023464 -0.021664 0.000565 -0.000150 7 H -0.002095 0.000565 -0.000002 -0.000044 8 H 0.002416 -0.000150 -0.000044 0.000066 9 C -0.033073 0.552735 -0.028106 -0.033073 10 H 0.005616 -0.053261 -0.007270 0.005616 11 C 0.375414 -0.047645 0.005481 -0.008042 12 H -0.041733 0.005481 -0.000204 -0.000122 13 H 0.575646 -0.008042 -0.000122 0.004802 14 C -0.008042 5.092119 0.359541 0.375414 15 H -0.000122 0.359541 0.577452 -0.041733 16 H 0.004802 0.375414 -0.041733 0.575646 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.144616 8 H 0.150918 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.144616 16 H 0.150918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068884 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 Electronic spatial extent (au): = 571.0176 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 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= -385.9707 YYYY= -319.8213 ZZZZ= -91.2778 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306364908611D+02 E-N=-1.003407736262D+03 KE= 2.321954823247D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d)|C6H10|RW1813|12-Dec -2015|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine||Title Card Required||0,1|C,1.4296278426,-0.0000031 696,-0.2714573332|H,1.8137345794,-0.0000046373,-1.2921158233|C,0.95195 68441,1.2185560878,0.2464910173|H,1.3097546913,2.1452510086,-0.2019810 243|H,0.8246218598,1.3000539427,1.3245531317|C,0.9519487441,-1.2185591 177,0.246491509|H,1.3097403956,-2.1452565614,-0.2019802854|H,0.8246133 399,-1.3000557872,1.3245536822|C,-1.4296280655,0.0000065539,0.27145728 7|H,-1.8137349292,0.0000082064,1.2921157879|C,-0.9519567579,-1.2185529 565,-0.2464907138|H,-1.3097547047,-2.1452476951,0.2019816855|H,-0.8246 219671,-1.3000511357,-1.3245528451|C,-0.9519485351,1.2185624217,-0.246 4915285|H,-1.3097402586,2.1452599073,0.2019801373|H,-0.8246130786,1.30 00589321,-1.3245536844||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556 931|RMSD=6.573e-009|RMSF=1.349e-005|Dipole=0.0000005,0.,0.|Quadrupole= -3.2149945,1.9217772,1.2932173,0.0000169,-1.2070125,0.0000039|PG=C01 [ X(C6H10)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 19:47:16 2015. 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=4,29=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=-5,75=-5,116=1,140=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 4 chair frequency.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4296278426,-0.0000031696,-0.2714573332 H,0,1.8137345794,-0.0000046373,-1.2921158233 C,0,0.9519568441,1.2185560878,0.2464910173 H,0,1.3097546913,2.1452510086,-0.2019810243 H,0,0.8246218598,1.3000539427,1.3245531317 C,0,0.9519487441,-1.2185591177,0.246491509 H,0,1.3097403956,-2.1452565614,-0.2019802854 H,0,0.8246133399,-1.3000557872,1.3245536822 C,0,-1.4296280655,0.0000065539,0.271457287 H,0,-1.8137349292,0.0000082064,1.2921157879 C,0,-0.9519567579,-1.2185529565,-0.2464907138 H,0,-1.3097547047,-2.1452476951,0.2019816855 H,0,-0.8246219671,-1.3000511357,-1.3245528451 C,0,-0.9519485351,1.2185624217,-0.2464915285 H,0,-1.3097402586,2.1452599073,0.2019801373 H,0,-0.8246130786,1.3000589321,-1.3245536844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9667 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9667 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6399 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6399 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9257 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2454 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9632 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6673 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4721 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3953 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7587 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2454 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9632 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6673 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4721 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.3953 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7586 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6399 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6399 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9257 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6674 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3953 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7587 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2454 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9632 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4721 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6674 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.3953 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7587 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2454 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9632 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4721 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6368 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.5738 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7839 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.5512 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.5118 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.1305 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 22.6368 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 163.5738 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7839 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.5512 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -41.5118 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.1305 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0196 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.5313 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -67.3233 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5313 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -58.957 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.1884 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3233 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.1884 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 171.3338 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0196 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5313 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.3233 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.5313 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 58.957 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.1884 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 67.3233 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.1883 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -171.3337 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7839 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6368 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.5738 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.1305 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5512 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.5118 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7839 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -22.6368 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -163.5738 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.1305 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.5512 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 41.5118 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 1.429628 -0.000003 -0.271457 2 1 0 1.813735 -0.000005 -1.292116 3 6 0 0.951957 1.218556 0.246491 4 1 0 1.309755 2.145251 -0.201981 5 1 0 0.824622 1.300054 1.324553 6 6 0 0.951949 -1.218559 0.246492 7 1 0 1.309740 -2.145257 -0.201980 8 1 0 0.824613 -1.300056 1.324554 9 6 0 -1.429628 0.000007 0.271457 10 1 0 -1.813735 0.000008 1.292116 11 6 0 -0.951957 -1.218553 -0.246491 12 1 0 -1.309755 -2.145248 0.201982 13 1 0 -0.824622 -1.300051 -1.324553 14 6 0 -0.951949 1.218562 -0.246492 15 1 0 -1.309740 2.145260 0.201980 16 1 0 -0.824613 1.300059 -1.324554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143563 0.000000 4 H 2.149724 2.458559 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143563 2.437115 3.412385 2.742597 7 H 2.149724 2.458559 3.412385 4.290508 3.799448 8 H 2.145561 3.084713 2.742598 3.799449 2.600110 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073153 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459450 12 H 3.511472 4.073154 4.053702 5.043153 4.205453 13 H 2.807272 2.941445 3.459450 4.205453 4.061812 14 C 2.675338 3.198005 1.966695 2.444593 2.372978 15 H 3.511472 4.073153 2.444593 2.650460 2.555395 16 H 2.807272 2.941445 2.372978 2.555395 3.120536 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811082 0.000000 9 C 2.675338 3.511472 2.807272 0.000000 10 H 3.198006 4.073154 2.941445 1.090542 0.000000 11 C 1.966695 2.444593 2.372978 1.407596 2.143563 12 H 2.444593 2.650460 2.555395 2.149724 2.458559 13 H 2.372978 2.555395 3.120536 2.145561 3.084713 14 C 3.131680 4.053702 3.459450 1.407596 2.143563 15 H 4.053702 5.043153 4.205453 2.149724 2.458559 16 H 3.459450 4.205453 4.061812 2.145561 3.084713 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742598 0.000000 15 H 3.412385 4.290508 3.799449 1.089913 0.000000 16 H 2.742598 3.799449 2.600110 1.088611 1.811082 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 1.431780 0.000000 -0.259864 2 1 0 1.824145 0.000000 -1.277377 3 6 0 0.949924 1.218558 0.254197 4 1 0 1.311341 2.145254 -0.191361 5 1 0 0.813858 1.300055 1.331192 6 6 0 0.949924 -1.218558 0.254197 7 1 0 1.311341 -2.145254 -0.191361 8 1 0 0.813858 -1.300055 1.331192 9 6 0 -1.431781 0.000000 0.259864 10 1 0 -1.824145 0.000000 1.277377 11 6 0 -0.949924 -1.218558 -0.254197 12 1 0 -1.311341 -2.145254 0.191362 13 1 0 -0.813858 -1.300055 -1.331192 14 6 0 -0.949924 1.218558 -0.254197 15 1 0 -1.311341 2.145254 0.191361 16 1 0 -0.813858 1.300055 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153651 4.0715291 2.4594864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6364908611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 4 chair frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. SCF Done: E(RB3LYP) = -234.556931036 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.88D+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= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.11D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15210 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35271 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40521 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616896 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 8 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 9 C -0.055242 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 16 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 7 8 9 10 11 12 1 C -0.028106 -0.033073 -0.055242 -0.000547 -0.040094 0.002177 2 H -0.007270 0.005616 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005481 -0.008042 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000204 -0.000122 0.002177 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004802 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.359541 0.375414 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.577452 -0.041733 0.002177 -0.000048 -0.009421 -0.000788 8 H -0.041733 0.575646 -0.007680 0.001523 -0.023464 -0.002095 9 C 0.002177 -0.007680 4.832003 0.377864 0.552735 -0.028106 10 H -0.000048 0.001523 0.377864 0.616896 -0.053261 -0.007270 11 C -0.009421 -0.023464 0.552735 -0.053261 5.092119 0.359541 12 H -0.000788 -0.002095 -0.028106 -0.007270 0.359541 0.577452 13 H -0.002095 0.002416 -0.033073 0.005616 0.375414 -0.041733 14 C 0.000565 -0.000150 0.552735 -0.053261 -0.047645 0.005481 15 H -0.000002 -0.000044 -0.028106 -0.007270 0.005481 -0.000204 16 H -0.000044 0.000066 -0.033073 0.005616 -0.008042 -0.000122 13 14 15 16 1 C -0.007680 -0.040094 0.002177 -0.007680 2 H 0.001523 -0.001121 -0.000048 0.001523 3 C -0.000150 0.148981 -0.009421 -0.023464 4 H -0.000044 -0.009421 -0.000788 -0.002095 5 H 0.000066 -0.023464 -0.002095 0.002416 6 C -0.023464 -0.021664 0.000565 -0.000150 7 H -0.002095 0.000565 -0.000002 -0.000044 8 H 0.002416 -0.000150 -0.000044 0.000066 9 C -0.033073 0.552735 -0.028106 -0.033073 10 H 0.005616 -0.053261 -0.007270 0.005616 11 C 0.375414 -0.047645 0.005481 -0.008042 12 H -0.041733 0.005481 -0.000204 -0.000122 13 H 0.575646 -0.008042 -0.000122 0.004802 14 C -0.008042 5.092119 0.359541 0.375414 15 H -0.000122 0.359541 0.577452 -0.041733 16 H 0.004802 0.375414 -0.041733 0.575646 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.144616 8 H 0.150918 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.144616 16 H 0.150918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068883 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 APT charges: 1 1 C -0.199982 2 H 0.009314 3 C 0.126481 4 H -0.001811 5 H -0.029337 6 C 0.126481 7 H -0.001811 8 H -0.029336 9 C -0.199982 10 H 0.009314 11 C 0.126482 12 H -0.001811 13 H -0.029337 14 C 0.126482 15 H -0.001811 16 H -0.029337 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190668 3 C 0.095334 6 C 0.095334 9 C -0.190668 11 C 0.095334 14 C 0.095334 Electronic spatial extent (au): = 571.0176 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 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= -385.9707 YYYY= -319.8213 ZZZZ= -91.2778 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306364908611D+02 E-N=-1.003407736389D+03 KE= 2.321954823559D+02 Exact polarizability: 72.899 0.000 75.881 -6.025 0.000 53.220 Approx polarizability: 136.798 0.000 119.500 -14.540 0.000 78.957 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 --- -569.3086 -0.0008 -0.0004 0.0004 4.1602 11.2722 Low frequencies --- 13.4258 195.9237 262.6112 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6116226 1.9339155 0.4009302 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 -- -569.3086 195.9237 262.6105 Red. masses -- 10.4825 2.1498 7.9846 Frc consts -- 2.0017 0.0486 0.3244 IR Inten -- 0.0849 0.8715 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.15 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 0.04 5 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.04 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.15 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 -0.04 13 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 14 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 15 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -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 -- 372.8026 387.6424 439.2917 Red. masses -- 1.9660 4.3098 1.7849 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4678 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.34 0.00 0.25 0.00 0.11 0.00 0.15 0.00 0.16 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 -0.16 0.27 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.27 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.34 0.00 0.25 0.00 -0.11 0.00 -0.15 0.00 -0.16 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 -0.16 0.27 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 16 1 -0.16 -0.27 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 7 8 9 A A A Frequencies -- 488.7469 516.0924 781.1003 Red. masses -- 1.5417 2.7716 1.3907 Frc consts -- 0.2170 0.4349 0.4999 IR Inten -- 1.4018 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.09 0.58 0.00 0.12 0.47 0.00 0.17 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 0.02 0.16 5 1 -0.20 -0.25 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.02 0.16 8 1 -0.20 0.25 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.09 -0.58 0.00 -0.12 -0.47 0.00 -0.17 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 -0.02 -0.16 13 1 -0.20 -0.25 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 14 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.02 -0.16 16 1 -0.20 0.25 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.2766 829.0620 884.0821 Red. masses -- 1.7370 1.1711 1.1203 Frc consts -- 0.6408 0.4743 0.5159 IR Inten -- 168.5333 0.0000 30.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 0.07 0.00 0.00 0.17 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 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 6 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 0.17 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 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 15 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 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 -- 940.8976 988.9359 989.7992 Red. masses -- 1.2564 1.6924 1.1751 Frc consts -- 0.6553 0.9752 0.6783 IR Inten -- 1.0596 0.0000 18.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 0.32 0.00 0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 0.02 -0.10 0.03 -0.01 -0.04 0.03 4 1 0.19 -0.19 -0.16 -0.25 -0.15 -0.27 -0.19 -0.07 -0.18 5 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 6 6 0.01 0.00 -0.07 0.02 0.10 0.03 -0.01 0.04 0.03 7 1 -0.19 -0.19 0.16 -0.25 0.15 -0.27 -0.19 0.07 -0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 9 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 -0.32 0.00 -0.16 0.43 0.00 0.14 11 6 -0.01 0.00 0.07 -0.02 0.10 -0.03 -0.01 -0.04 0.03 12 1 0.19 -0.19 -0.16 0.25 0.15 0.27 -0.19 -0.07 -0.18 13 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 14 6 0.01 0.00 -0.07 -0.02 -0.10 -0.03 -0.01 0.04 0.03 15 1 -0.19 -0.19 0.16 0.25 -0.15 0.27 -0.19 0.07 -0.18 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 -- 1001.5306 1036.5878 1053.6394 Red. masses -- 1.0381 1.6607 1.2768 Frc consts -- 0.6135 1.0513 0.8351 IR Inten -- 0.0000 0.2614 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 2 1 0.00 0.28 0.00 0.16 0.00 0.00 0.10 0.00 0.00 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 -0.08 -0.33 0.30 0.12 -0.38 0.24 0.05 5 1 -0.24 0.23 -0.03 -0.07 -0.04 0.02 -0.19 -0.01 -0.02 6 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 7 1 -0.26 -0.16 0.08 -0.33 -0.30 0.12 -0.38 -0.24 0.05 8 1 0.24 0.23 0.03 -0.07 0.04 0.02 -0.19 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 1 0.00 -0.28 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 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 0.08 -0.33 0.30 0.12 0.38 -0.24 -0.05 13 1 0.24 -0.23 0.03 -0.07 -0.04 0.02 0.19 0.01 0.02 14 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 15 1 0.26 0.16 -0.08 -0.33 -0.30 0.12 0.38 0.24 -0.05 16 1 -0.24 -0.23 -0.03 -0.07 0.04 0.02 0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1055.9717 1127.5044 1127.8249 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6882 0.9213 0.9050 IR Inten -- 1.5430 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 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 0.08 -0.04 -0.01 5 1 -0.40 0.12 -0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 6 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.05 7 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.08 0.04 -0.01 8 1 0.40 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 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 -0.08 0.04 0.01 13 1 -0.40 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 14 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 15 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.08 -0.04 0.01 16 1 0.40 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 22 23 24 A A A Frequencies -- 1160.0842 1259.5250 1271.6727 Red. masses -- 1.3772 1.4138 1.8658 Frc consts -- 1.0920 1.3215 1.7778 IR Inten -- 0.5210 1.4957 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 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 -0.07 -0.03 -0.13 0.08 0.03 5 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 -0.13 -0.08 0.03 8 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 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 -0.07 -0.03 0.13 -0.08 -0.03 13 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 14 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 0.13 0.08 -0.03 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 -- 1296.7240 1301.5666 1439.4394 Red. masses -- 1.2903 2.0195 1.4151 Frc consts -- 1.2783 2.0157 1.7276 IR Inten -- 0.0000 1.6796 0.5764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.61 0.00 -0.05 0.00 0.17 0.00 -0.46 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 0.07 -0.04 0.10 -0.20 -0.24 5 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 6 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 -0.05 0.02 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 8 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.61 0.00 -0.05 0.00 0.17 0.00 -0.46 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 0.07 -0.04 0.10 -0.20 -0.24 13 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 14 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 0.05 -0.02 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 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 -- 1472.9624 1549.9102 1550.8854 Red. masses -- 1.2319 1.2584 1.2355 Frc consts -- 1.5748 1.7811 1.7509 IR Inten -- 0.0000 7.3429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 2 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 3 6 -0.01 0.00 -0.02 0.01 -0.06 -0.03 -0.01 0.06 0.03 4 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 5 1 0.10 0.26 -0.01 0.09 0.32 -0.05 -0.09 -0.32 0.05 6 6 0.01 0.00 0.02 0.01 0.06 -0.03 -0.01 -0.06 0.03 7 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 8 1 -0.10 0.26 0.01 0.09 -0.32 -0.05 -0.09 0.32 0.05 9 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 11 6 0.01 0.00 0.02 0.01 -0.06 -0.03 0.01 -0.06 -0.03 12 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 13 1 -0.10 -0.26 0.01 0.09 0.32 -0.05 0.09 0.32 -0.05 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.03 0.01 0.06 -0.03 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.10 -0.26 -0.01 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.6130 1609.3511 3127.1819 Red. masses -- 1.6035 2.9032 1.0584 Frc consts -- 2.2891 4.4302 6.0984 IR Inten -- 0.0016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.21 0.00 0.00 0.32 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 0.11 0.34 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 6 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 7 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 8 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.00 0.00 -0.32 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 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 14 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 15 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 16 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 34 35 36 A A A Frequencies -- 3128.1296 3131.4038 3131.8532 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1037 6.1087 6.1283 IR Inten -- 25.3241 53.0084 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.29 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 -0.05 0.01 0.29 0.05 -0.02 -0.35 0.05 -0.01 -0.28 6 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 7 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.29 -0.05 -0.02 0.35 0.05 0.01 -0.28 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.29 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 -0.05 0.01 0.29 0.05 -0.02 -0.35 -0.05 0.01 0.28 14 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 16 1 -0.05 -0.01 0.29 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3142.6824 3143.9557 3195.4574 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3335 6.3234 6.7067 IR Inten -- 21.8139 0.0000 11.1934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 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 -0.04 0.02 -0.03 -0.08 0.04 0.12 0.30 -0.14 5 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 0.05 -0.03 -0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.01 0.04 0.02 -0.03 0.08 0.04 -0.12 0.30 0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.23 -0.05 -0.03 0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 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 -0.04 0.02 0.03 0.08 -0.04 0.12 0.30 -0.14 13 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 0.05 -0.03 -0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 -0.12 0.30 0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 -0.05 -0.03 0.34 40 41 42 A A A Frequencies -- 3198.7576 3199.6258 3201.8156 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7178 6.7186 6.7165 IR Inten -- 0.0000 0.0000 62.0966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 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 0.05 -0.03 -0.34 -0.05 0.03 0.36 -0.05 0.03 0.35 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.11 -0.30 -0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 8 1 0.05 0.03 -0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 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 -0.05 0.03 0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.11 0.30 0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 16 1 -0.05 -0.03 0.34 -0.05 -0.03 0.36 -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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68888 443.25882 733.78783 X 0.99990 0.00000 -0.01411 Y 0.00000 1.00000 0.00000 Z 0.01411 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11804 Rotational constants (GHZ): 4.51537 4.07153 2.45949 1 imaginary frequencies ignored. Zero-point vibrational energy 372881.5 (Joules/Mol) 89.12082 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.89 377.84 536.38 557.73 632.04 (Kelvin) 703.20 742.54 1123.83 1138.47 1192.83 1272.00 1353.74 1422.86 1424.10 1440.98 1491.42 1515.95 1519.31 1622.23 1622.69 1669.10 1812.17 1829.65 1865.69 1872.66 2071.03 2119.26 2229.97 2231.38 2239.62 2315.49 4499.31 4500.68 4505.39 4506.03 4521.61 4523.45 4597.54 4602.29 4603.54 4606.69 Zero-point correction= 0.142023 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148896 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408035 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.841 23.290 75.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.064 17.329 9.779 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.644 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.919905D-52 -52.036257 -119.817909 Total V=0 0.194840D+14 13.289679 30.600616 Vib (Bot) 0.243851D-64 -64.612876 -148.776644 Vib (Bot) 1 0.101929D+01 0.008298 0.019107 Vib (Bot) 2 0.738666D+00 -0.131552 -0.302910 Vib (Bot) 3 0.487416D+00 -0.312100 -0.718637 Vib (Bot) 4 0.463916D+00 -0.333561 -0.768052 Vib (Bot) 5 0.393744D+00 -0.404786 -0.932054 Vib (Bot) 6 0.339618D+00 -0.469009 -1.079934 Vib (Bot) 7 0.313881D+00 -0.503235 -1.158742 Vib (V=0) 0.516488D+01 0.713060 1.641881 Vib (V=0) 1 0.163532D+01 0.213603 0.491839 Vib (V=0) 2 0.139198D+01 0.143633 0.330727 Vib (V=0) 3 0.119827D+01 0.078553 0.180875 Vib (V=0) 4 0.118207D+01 0.072643 0.167266 Vib (V=0) 5 0.113642D+01 0.055540 0.127886 Vib (V=0) 6 0.110443D+01 0.043140 0.099333 Vib (V=0) 7 0.109036D+01 0.037569 0.086505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129069D+06 5.110821 11.768101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018356 -0.000000034 -0.000036562 2 1 -0.000003516 -0.000000002 0.000010635 3 6 -0.000001843 0.000029267 0.000018030 4 1 -0.000002135 -0.000006660 0.000000747 5 1 0.000002558 -0.000000531 -0.000006939 6 6 -0.000001844 -0.000029237 0.000018022 7 1 -0.000002137 0.000006663 0.000000751 8 1 0.000002563 0.000000535 -0.000006950 9 6 -0.000018230 -0.000000033 0.000036559 10 1 0.000003529 -0.000000002 -0.000010675 11 6 0.000001753 -0.000029149 -0.000017989 12 1 0.000002146 0.000006665 -0.000000763 13 1 -0.000002551 0.000000526 0.000006951 14 6 0.000001752 0.000029177 -0.000017993 15 1 0.000002144 -0.000006662 -0.000000759 16 1 -0.000002545 -0.000000522 0.000006937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036562 RMS 0.000013490 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026120 RMS 0.000006286 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04060 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04041 Eigenvalues --- 0.04292 0.04575 0.05224 0.05369 0.05469 Eigenvalues --- 0.05721 0.05798 0.05827 0.06036 0.07169 Eigenvalues --- 0.07335 0.07571 0.08818 0.10552 0.11477 Eigenvalues --- 0.13857 0.15115 0.15280 0.34218 0.34784 Eigenvalues --- 0.34927 0.35038 0.35121 0.35210 0.35257 Eigenvalues --- 0.35511 0.35565 0.35667 0.35865 0.41648 Eigenvalues --- 0.45010 0.47019 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R12 R3 1 -0.56569 0.56569 0.11366 -0.11366 0.11366 R2 D4 D10 D41 D35 1 -0.11366 0.10804 0.10804 0.10804 0.10804 Angle between quadratic step and forces= 64.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003208 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 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R3 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R12 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 A1 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A2 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A3 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A12 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A15 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A16 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A18 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A20 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A26 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A27 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A28 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A29 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39501 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D5 0.72452 0.00000 0.00000 -0.00008 -0.00008 0.72444 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39501 D8 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D11 -0.72452 0.00000 0.00000 0.00008 0.00008 -0.72444 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 3.09851 0.00000 0.00000 0.00000 0.00000 3.09850 D15 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D16 3.09851 0.00000 0.00000 0.00000 0.00000 3.09850 D17 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D18 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D20 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D21 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D25 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09850 D26 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D27 -0.98067 0.00000 0.00000 0.00000 0.00000 -0.98067 D28 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D29 -0.98067 0.00000 0.00000 0.00000 0.00000 -0.98067 D30 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D36 -0.72452 0.00000 0.00000 0.00008 0.00008 -0.72444 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D39 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D42 0.72452 0.00000 0.00000 -0.00008 -0.00008 0.72444 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-5.056699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6399 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6399 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9257 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4721 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2454 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9632 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4721 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7586 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6399 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9257 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6674 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4721 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6674 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3953 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7587 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2454 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9632 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4721 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6368 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5738 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7839 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5118 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1305 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6368 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5738 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7839 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5512 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5118 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1305 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0196 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.5313 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3233 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5313 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.957 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3233 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3338 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0196 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5313 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3233 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5313 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.957 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.1884 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3233 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1883 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3337 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7839 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6368 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5738 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5118 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6368 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.5738 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.5512 -DE/DX = 0.0 ! ! 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SEVERN'S DESK Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 19:50:17 2015.