Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4036. 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-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_chair_guess_final.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g geom=connectivity -------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41242 0.00002 -0.27758 H 1.80414 0.00007 -1.27959 C 0.97721 -1.20637 0.25665 H 1.30072 -2.1258 -0.19917 H 0.82318 -1.27879 1.31733 C 0.97721 1.20635 0.25673 H 1.30068 2.12583 -0.19902 H 0.82308 1.27867 1.31739 C -1.41242 0.00002 0.27758 H -1.80414 0.00006 1.27959 C -0.97721 -1.20637 -0.25665 H -1.30072 -2.1258 0.19917 H -0.82318 -1.27879 -1.31733 C -0.97721 1.20635 -0.25673 H -1.30068 2.12583 0.19902 H -0.82308 1.27867 -1.31739 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 H 1.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0743 estimate D2E/DX2 ! ! R6 R(3,11) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,14) 2.0207 D2E/DX2 = 1.0 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0743 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1791 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1777 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5288 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0064 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.89 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.847 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8143 estimate D2E/DX2 ! ! A8 A(4,3,11) 100.5554 estimate D2E/DX2 ! ! A9 A(5,3,11) 96.438 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0082 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8901 estimate D2E/DX2 ! ! A12 A(1,6,14) 101.8446 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8161 estimate D2E/DX2 ! ! A14 A(7,6,14) 100.5524 estimate D2E/DX2 ! ! A15 A(8,6,14) 96.4368 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1791 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1777 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5288 estimate D2E/DX2 ! ! A19 A(3,11,9) 101.847 estimate D2E/DX2 ! ! A20 A(3,11,12) 100.5554 estimate D2E/DX2 ! ! A21 A(3,11,13) 96.4379 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0064 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.89 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8143 estimate D2E/DX2 ! ! A25 A(6,14,9) 101.8446 estimate D2E/DX2 ! ! A26 A(6,14,15) 100.5524 estimate D2E/DX2 ! ! A27 A(6,14,16) 96.4369 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0082 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8901 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8161 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0514 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.4864 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -91.2371 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.7443 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -35.8208 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 68.4558 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.05 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.4924 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 91.2339 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.7432 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.8145 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -68.4592 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9441 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.8375 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.4182 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.8375 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.2692 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.4752 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.4182 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.4752 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.2196 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.953 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 177.8464 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -66.4083 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 177.8464 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.2603 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.485 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -66.4083 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.485 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.2303 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -91.2371 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0514 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.4864 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 68.4558 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7443 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8207 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 91.2339 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -18.05 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -164.4923 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -68.4592 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.7432 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.8146 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.412417 0.000019 -0.277576 2 1 0 1.804140 0.000067 -1.279589 3 6 0 0.977214 -1.206365 0.256652 4 1 0 1.300723 -2.125796 -0.199165 5 1 0 0.823179 -1.278788 1.317333 6 6 0 0.977210 1.206351 0.256726 7 1 0 1.300679 2.125831 -0.199018 8 1 0 0.823076 1.278674 1.317393 9 6 0 -1.412417 0.000017 0.277576 10 1 0 -1.804140 0.000065 1.279589 11 6 0 -0.977213 -1.206366 -0.256652 12 1 0 -1.300721 -2.125798 0.199165 13 1 0 -0.823177 -1.278789 -1.317333 14 6 0 -0.977211 1.206350 -0.256726 15 1 0 -1.300681 2.125830 0.199018 16 1 0 -0.823078 1.278673 -1.317394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130191 2.437220 1.076002 0.000000 5 H 2.127506 3.056429 1.074251 1.801454 0.000000 6 C 1.389288 2.121132 2.412716 3.378713 2.706387 7 H 2.130196 2.437208 3.378727 4.251627 3.757493 8 H 2.127489 3.056410 2.706354 3.757461 2.557462 9 C 2.878867 3.573654 2.676963 3.479582 2.777467 10 H 3.573654 4.423695 3.199657 4.043040 2.922276 11 C 2.676963 3.199657 2.020710 2.457163 2.392506 12 H 3.479582 4.043040 2.457163 2.631763 2.545324 13 H 2.777466 2.922275 2.392505 2.545323 3.106758 14 C 2.676937 3.199575 3.147147 4.036768 3.448910 15 H 3.479528 4.042903 4.036788 5.000218 4.165673 16 H 2.777340 2.922078 3.448781 4.165499 4.023997 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801467 0.000000 9 C 2.676937 3.479528 2.777339 0.000000 10 H 3.199575 4.042903 2.922077 1.075862 0.000000 11 C 3.147146 4.036787 3.448780 1.389303 2.121161 12 H 4.036768 5.000218 4.165498 2.130191 2.437220 13 H 3.448909 4.165672 4.023996 2.127506 3.056429 14 C 2.020741 2.457144 2.392513 1.389288 2.121132 15 H 2.457144 2.631636 2.545345 2.130196 2.437208 16 H 2.392513 2.545346 3.106755 2.127489 3.056410 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801454 0.000000 14 C 2.412717 3.378713 2.706387 0.000000 15 H 3.378727 4.251627 3.757493 1.076001 0.000000 16 H 2.706354 3.757461 2.557462 1.074245 1.801467 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 1.412417 -0.000019 0.277576 2 1 0 1.804140 -0.000067 1.279589 3 6 0 0.977214 1.206365 -0.256652 4 1 0 1.300723 2.125796 0.199165 5 1 0 0.823179 1.278788 -1.317333 6 6 0 0.977210 -1.206351 -0.256726 7 1 0 1.300679 -2.125831 0.199018 8 1 0 0.823076 -1.278674 -1.317393 9 6 0 -1.412417 -0.000017 -0.277576 10 1 0 -1.804140 -0.000065 -1.279589 11 6 0 -0.977213 1.206366 0.256652 12 1 0 -1.300721 2.125798 -0.199165 13 1 0 -0.823177 1.278789 1.317333 14 6 0 -0.977211 -1.206350 0.256726 15 1 0 -1.300681 -2.125830 -0.199018 16 1 0 -0.823078 -1.278673 1.317394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895980 4.0334865 2.4711727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453355499 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724635. 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(RHF) = -231.619322328 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438470 -0.044486 -0.049697 0.438494 2 H 0.407693 0.468774 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438470 -0.042396 5.372923 0.387630 0.397061 -0.112723 4 H -0.044486 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112723 0.003382 0.000558 5.372946 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052702 0.000010 -0.055773 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055773 0.000219 0.093361 -0.010549 -0.020980 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 14 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093316 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 16 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052702 0.000010 -0.055773 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000219 -0.000016 3 C 0.003382 0.000558 -0.055773 0.000219 0.093361 -0.010549 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010549 -0.000291 5 H -0.000042 0.001850 -0.006375 0.000397 -0.020980 -0.000563 6 C 0.387631 0.397064 -0.055775 0.000218 -0.018448 0.000187 7 H 0.471778 -0.024085 0.001084 -0.000016 0.000187 0.000000 8 H -0.024085 0.474370 -0.006377 0.000397 0.000460 -0.000011 9 C 0.001084 -0.006377 5.303584 0.407693 0.438470 -0.044486 10 H -0.000016 0.000397 0.407693 0.468774 -0.042396 -0.002380 11 C 0.000187 0.000460 0.438470 -0.042396 5.372923 0.387630 12 H 0.000000 -0.000011 -0.044486 -0.002380 0.387630 0.471788 13 H -0.000011 -0.000005 -0.049697 0.002274 0.397061 -0.024087 14 C -0.010548 -0.020978 0.438494 -0.042400 -0.112723 0.003382 15 H -0.000291 -0.000563 -0.044485 -0.002379 0.003382 -0.000062 16 H -0.000563 0.000957 -0.049699 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006375 -0.055775 0.001084 -0.006377 2 H 0.000397 0.000218 -0.000016 0.000397 3 C -0.020980 -0.018448 0.000187 0.000460 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000957 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093316 -0.010548 -0.020978 7 H -0.000011 -0.010548 -0.000291 -0.000563 8 H -0.000005 -0.020978 -0.000563 0.000957 9 C -0.049697 0.438494 -0.044485 -0.049699 10 H 0.002274 -0.042400 -0.002379 0.002274 11 C 0.397061 -0.112723 0.003382 0.000558 12 H -0.024087 0.003382 -0.000062 -0.000042 13 H 0.474376 0.000558 -0.000042 0.001850 14 C 0.000558 5.372946 0.387631 0.397064 15 H -0.000042 0.387631 0.471778 -0.024085 16 H 0.001850 0.397064 -0.024085 0.474370 Mulliken charges: 1 1 C -0.225048 2 H 0.207327 3 C -0.433384 4 H 0.218415 5 H 0.223825 6 C -0.433384 7 H 0.218421 8 H 0.223828 9 C -0.225048 10 H 0.207327 11 C -0.433384 12 H 0.218415 13 H 0.223825 14 C -0.433384 15 H 0.218421 16 H 0.223828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008856 6 C 0.008865 9 C -0.017721 11 C 0.008857 14 C 0.008864 Electronic spatial extent (au): = 569.9648 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= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6962 YYYY= -308.3047 ZZZZ= -86.4890 XXXY= 0.0000 XXXZ= 13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317453355499D+02 E-N=-1.001830666671D+03 KE= 2.312257321015D+02 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 0.000021620 0.000003846 -0.000017702 2 1 -0.000004743 -0.000002080 -0.000000371 3 6 -0.000038672 0.000046902 -0.000008963 4 1 0.000017890 0.000014873 0.000004180 5 1 -0.000007133 0.000026044 -0.000007403 6 6 -0.000028266 -0.000051179 -0.000011246 7 1 0.000020135 -0.000015457 0.000005044 8 1 -0.000006752 -0.000022945 -0.000004208 9 6 -0.000021626 0.000004071 0.000017708 10 1 0.000004743 -0.000002082 0.000000369 11 6 0.000038801 0.000046845 0.000008962 12 1 -0.000017904 0.000014833 -0.000004176 13 1 0.000007065 0.000026027 0.000007349 14 6 0.000028139 -0.000051240 0.000011229 15 1 -0.000020117 -0.000015494 -0.000005044 16 1 0.000006821 -0.000022964 0.000004272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051240 RMS 0.000021162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071914 RMS 0.000020420 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071752 RMS(Int)= 0.00014007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411790 -0.000022 -0.277677 2 1 0 1.803561 -0.000034 -1.279672 3 6 0 0.976024 -1.206317 0.256334 4 1 0 1.299264 -2.125796 -0.199578 5 1 0 0.821942 -1.278766 1.317006 6 6 0 0.977096 1.206399 0.256801 7 1 0 1.300877 2.125831 -0.198818 8 1 0 0.822908 1.278696 1.317462 9 6 0 -1.411790 -0.000023 0.277677 10 1 0 -1.803561 -0.000036 1.279672 11 6 0 -0.976023 -1.206318 -0.256334 12 1 0 -1.299262 -2.125797 0.199577 13 1 0 -0.821940 -1.278767 -1.317006 14 6 0 -0.977097 1.206398 -0.256801 15 1 0 -1.300879 2.125830 0.198818 16 1 0 -0.822911 1.278695 -1.317462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389319 2.121143 0.000000 4 H 2.130182 2.437167 1.076002 0.000000 5 H 2.127469 3.056381 1.074251 1.801478 0.000000 6 C 1.389272 2.121150 2.412717 3.378698 2.706318 7 H 2.130204 2.437261 3.378743 4.251627 3.757444 8 H 2.127526 3.056458 2.706423 3.757511 2.557462 9 C 2.877676 3.572648 2.675305 3.478002 2.775778 10 H 3.572648 4.422846 3.198191 4.041603 2.920584 11 C 2.675305 3.198192 2.018246 2.454709 2.390256 12 H 3.478002 4.041603 2.454709 2.629005 2.542757 13 H 2.775778 2.920583 2.390256 2.542756 3.104893 14 C 2.676315 3.199031 3.146297 4.035915 3.448108 15 H 3.479205 4.042620 4.036186 4.999579 4.165092 16 H 2.776717 2.921460 3.447940 4.164595 4.023254 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801443 0.000000 9 C 2.676316 3.479205 2.776716 0.000000 10 H 3.199031 4.042620 2.921459 1.075862 0.000000 11 C 3.146297 4.036186 3.447939 1.389319 2.121143 12 H 4.035915 4.999579 4.164594 2.130182 2.437167 13 H 3.448108 4.165091 4.023253 2.127469 3.056381 14 C 2.020558 2.457210 2.392394 1.389273 2.121150 15 H 2.457210 2.631967 2.545481 2.130205 2.437261 16 H 2.392395 2.545482 3.106694 2.127527 3.056458 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801478 0.000000 14 C 2.412717 3.378698 2.706317 0.000000 15 H 3.378743 4.251627 3.757444 1.076001 0.000000 16 H 2.706423 3.757511 2.557462 1.074245 1.801443 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 1.411790 0.000034 0.277677 2 1 0 1.803561 0.000046 1.279672 3 6 0 0.976024 1.206329 -0.256334 4 1 0 1.299264 2.125808 0.199578 5 1 0 0.821942 1.278779 -1.317006 6 6 0 0.977096 -1.206387 -0.256801 7 1 0 1.300877 -2.125819 0.198818 8 1 0 0.822908 -1.278683 -1.317462 9 6 0 -1.411790 0.000035 -0.277677 10 1 0 -1.803561 0.000048 -1.279672 11 6 0 -0.976023 1.206330 0.256334 12 1 0 -1.299262 2.125809 -0.199577 13 1 0 -0.821940 1.278779 1.317006 14 6 0 -0.977097 -1.206386 0.256801 15 1 0 -1.300879 -2.125818 -0.198818 16 1 0 -0.822911 -1.278683 1.317462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896819 4.0374015 2.4726175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7883300246 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_chair_guess_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724635. 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(RHF) = -231.619322008 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 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 0.000193900 0.000298302 -0.000016010 2 1 -0.000007001 0.000007954 -0.000001246 3 6 -0.000211645 -0.000097768 0.000076752 4 1 0.000078101 0.000015797 0.000032565 5 1 0.000102186 0.000009889 0.000018048 6 6 0.000215147 -0.000190819 -0.000040601 7 1 0.000002571 -0.000016342 -0.000010143 8 1 -0.000023087 -0.000027007 -0.000012346 9 6 -0.000193906 0.000298526 0.000016016 10 1 0.000007001 0.000007952 0.000001243 11 6 0.000211774 -0.000097825 -0.000076753 12 1 -0.000078115 0.000015756 -0.000032560 13 1 -0.000102254 0.000009872 -0.000018103 14 6 -0.000215274 -0.000190880 0.000040584 15 1 -0.000002553 -0.000016379 0.000010143 16 1 0.000023155 -0.000027027 0.000012409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298526 RMS 0.000110257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213267 RMS 0.000057271 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 -- first step. ITU= 0 Eigenvalues --- -0.00761 0.00812 0.01629 0.02296 0.02349 Eigenvalues --- 0.03457 0.04456 0.04986 0.05990 0.06167 Eigenvalues --- 0.06200 0.06931 0.07007 0.07092 0.07680 Eigenvalues --- 0.07982 0.07990 0.08009 0.08593 0.09235 Eigenvalues --- 0.09678 0.11491 0.14388 0.14739 0.15110 Eigenvalues --- 0.16959 0.22074 0.36482 0.36482 0.36482 Eigenvalues --- 0.36482 0.36499 0.36499 0.36698 0.36698 Eigenvalues --- 0.36699 0.36701 0.43183 0.46021 0.47441 Eigenvalues --- 0.47523 0.94089 Eigenvectors required to have negative eigenvalues: R6 D36 D5 D32 D1 1 -0.79159 -0.23225 -0.23225 0.14892 0.14892 D33 D2 A21 A9 D12 1 -0.14410 -0.14410 0.12394 0.12394 0.11480 RFO step: Lambda0=1.080822568D-07 Lambda=-2.79436333D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044512 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00044 -0.00044 2.62496 R3 2.62537 -0.00007 0.00000 0.00006 0.00006 2.62543 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R6 3.81859 -0.00002 0.00000 0.00282 0.00282 3.82141 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 3.81865 -0.00001 0.00000 0.00006 0.00006 3.81871 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62540 -0.00007 0.00000 -0.00044 -0.00044 2.62496 R12 2.62537 -0.00007 0.00000 0.00005 0.00005 2.62543 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03004 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 A1 2.06262 0.00001 0.00000 0.00019 0.00019 2.06280 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10362 -0.00003 0.00000 -0.00030 -0.00030 2.10332 A4 2.07705 -0.00003 0.00000 0.00015 0.00015 2.07721 A5 2.07502 0.00001 0.00000 0.00005 0.00005 2.07507 A6 1.77757 0.00001 0.00000 -0.00039 -0.00039 1.77718 A7 1.98643 0.00001 0.00000 0.00031 0.00031 1.98674 A8 1.75502 0.00001 0.00000 0.00003 0.00003 1.75506 A9 1.68316 -0.00001 0.00000 -0.00056 -0.00056 1.68260 A10 2.07708 -0.00003 0.00000 -0.00006 -0.00006 2.07702 A11 2.07502 0.00001 0.00000 -0.00021 -0.00021 2.07482 A12 1.77752 0.00001 0.00000 0.00013 0.00013 1.77765 A13 1.98647 0.00001 0.00000 0.00009 0.00009 1.98655 A14 1.75497 0.00002 0.00000 0.00015 0.00015 1.75512 A15 1.68314 -0.00001 0.00000 0.00005 0.00005 1.68320 A16 2.06262 0.00001 0.00000 0.00019 0.00019 2.06280 A17 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A18 2.10362 -0.00003 0.00000 -0.00030 -0.00030 2.10332 A19 1.77757 0.00001 0.00000 -0.00039 -0.00039 1.77718 A20 1.75502 0.00001 0.00000 0.00003 0.00003 1.75506 A21 1.68316 -0.00001 0.00000 -0.00056 -0.00056 1.68260 A22 2.07705 -0.00003 0.00000 0.00015 0.00015 2.07721 A23 2.07502 0.00001 0.00000 0.00005 0.00005 2.07507 A24 1.98643 0.00001 0.00000 0.00031 0.00031 1.98674 A25 1.77752 0.00001 0.00000 0.00013 0.00013 1.77765 A26 1.75497 0.00002 0.00000 0.00015 0.00015 1.75512 A27 1.68314 -0.00001 0.00000 0.00005 0.00005 1.68320 A28 2.07708 -0.00003 0.00000 -0.00006 -0.00006 2.07702 A29 2.07502 0.00001 0.00000 -0.00021 -0.00021 2.07482 A30 1.98647 0.00001 0.00000 0.00009 0.00009 1.98655 D1 0.31506 0.00001 0.00000 -0.00030 -0.00030 0.31475 D2 2.87083 0.00000 0.00000 0.00074 0.00074 2.87157 D3 -1.59239 -0.00001 0.00000 -0.00015 -0.00015 -1.59254 D4 3.10222 0.00001 0.00000 0.00013 0.00013 3.10235 D5 -0.62519 0.00000 0.00000 0.00117 0.00117 -0.62402 D6 1.19478 -0.00001 0.00000 0.00028 0.00028 1.19506 D7 -0.31503 -0.00001 0.00000 -0.00033 -0.00033 -0.31536 D8 -2.87093 0.00000 0.00000 -0.00002 -0.00002 -2.87095 D9 1.59233 0.00001 0.00000 -0.00009 -0.00009 1.59224 D10 -3.10220 -0.00001 0.00000 -0.00075 -0.00075 -3.10296 D11 0.62508 0.00000 0.00000 -0.00044 -0.00044 0.62464 D12 -1.19484 0.00001 0.00000 -0.00051 -0.00051 -1.19535 D13 -0.95896 -0.00003 0.00000 -0.00052 -0.00052 -0.95947 D14 -3.10385 -0.00001 0.00000 -0.00056 -0.00056 -3.10441 D15 1.15922 -0.00002 0.00000 -0.00074 -0.00074 1.15847 D16 -3.10385 -0.00001 0.00000 -0.00056 -0.00056 -3.10441 D17 1.03444 0.00001 0.00000 -0.00060 -0.00060 1.03384 D18 -0.98568 -0.00001 0.00000 -0.00078 -0.00078 -0.98646 D19 1.15922 -0.00002 0.00000 -0.00074 -0.00074 1.15847 D20 -0.98568 -0.00001 0.00000 -0.00078 -0.00078 -0.98646 D21 -3.00580 -0.00002 0.00000 -0.00097 -0.00097 -3.00677 D22 0.95911 0.00003 0.00000 0.00036 0.00036 0.95947 D23 3.10400 0.00001 0.00000 0.00039 0.00039 3.10440 D24 -1.15904 0.00002 0.00000 0.00053 0.00053 -1.15852 D25 3.10400 0.00001 0.00000 0.00039 0.00039 3.10440 D26 -1.03429 -0.00001 0.00000 0.00042 0.00042 -1.03386 D27 0.98585 0.00001 0.00000 0.00056 0.00056 0.98641 D28 -1.15904 0.00002 0.00000 0.00053 0.00053 -1.15852 D29 0.98585 0.00001 0.00000 0.00056 0.00056 0.98641 D30 3.00599 0.00002 0.00000 0.00070 0.00070 3.00668 D31 -1.59239 -0.00001 0.00000 -0.00015 -0.00015 -1.59254 D32 0.31506 0.00001 0.00000 -0.00030 -0.00030 0.31475 D33 2.87083 0.00000 0.00000 0.00074 0.00074 2.87157 D34 1.19478 -0.00001 0.00000 0.00028 0.00028 1.19506 D35 3.10222 0.00001 0.00000 0.00013 0.00013 3.10235 D36 -0.62519 0.00000 0.00000 0.00117 0.00117 -0.62402 D37 1.59233 0.00001 0.00000 -0.00009 -0.00009 1.59224 D38 -0.31503 -0.00001 0.00000 -0.00033 -0.00033 -0.31536 D39 -2.87093 0.00000 0.00000 -0.00002 -0.00002 -2.87095 D40 -1.19484 0.00001 0.00000 -0.00051 -0.00051 -1.19535 D41 -3.10220 -0.00001 0.00000 -0.00075 -0.00075 -3.10296 D42 0.62508 0.00000 0.00000 -0.00044 -0.00044 0.62464 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-8.570329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1777 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.847 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5554 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.438 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0082 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8901 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8446 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5524 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4368 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1791 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1777 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5288 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.847 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5554 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4379 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0064 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.89 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8143 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8446 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5524 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4369 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0082 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8901 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0514 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4864 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2371 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7443 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8208 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4558 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.05 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4924 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2339 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7432 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8145 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4592 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9441 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8375 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4182 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8375 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2692 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4752 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4182 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4752 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2196 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.953 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.8464 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.4083 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8464 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2603 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.485 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.4083 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.485 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2303 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2371 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0514 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4864 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4558 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7443 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8207 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2339 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.05 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4923 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4592 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7432 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411790 -0.000022 -0.277677 2 1 0 1.803561 -0.000034 -1.279672 3 6 0 0.976024 -1.206317 0.256334 4 1 0 1.299264 -2.125796 -0.199578 5 1 0 0.821942 -1.278766 1.317006 6 6 0 0.977096 1.206399 0.256801 7 1 0 1.300877 2.125831 -0.198818 8 1 0 0.822908 1.278696 1.317462 9 6 0 -1.411790 -0.000023 0.277677 10 1 0 -1.803561 -0.000036 1.279672 11 6 0 -0.976023 -1.206318 -0.256334 12 1 0 -1.299262 -2.125797 0.199577 13 1 0 -0.821940 -1.278767 -1.317006 14 6 0 -0.977097 1.206398 -0.256801 15 1 0 -1.300879 2.125830 0.198818 16 1 0 -0.822911 1.278695 -1.317462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389319 2.121143 0.000000 4 H 2.130182 2.437167 1.076002 0.000000 5 H 2.127469 3.056381 1.074251 1.801478 0.000000 6 C 1.389272 2.121150 2.412717 3.378698 2.706318 7 H 2.130204 2.437261 3.378743 4.251627 3.757444 8 H 2.127526 3.056458 2.706423 3.757511 2.557462 9 C 2.877676 3.572648 2.675305 3.478002 2.775778 10 H 3.572648 4.422846 3.198191 4.041603 2.920584 11 C 2.675305 3.198192 2.018246 2.454709 2.390256 12 H 3.478002 4.041603 2.454709 2.629005 2.542757 13 H 2.775778 2.920583 2.390256 2.542756 3.104893 14 C 2.676315 3.199031 3.146297 4.035915 3.448108 15 H 3.479205 4.042620 4.036186 4.999579 4.165092 16 H 2.776717 2.921460 3.447940 4.164595 4.023254 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801443 0.000000 9 C 2.676316 3.479205 2.776716 0.000000 10 H 3.199031 4.042620 2.921459 1.075862 0.000000 11 C 3.146297 4.036186 3.447939 1.389319 2.121143 12 H 4.035915 4.999579 4.164594 2.130182 2.437167 13 H 3.448108 4.165091 4.023253 2.127469 3.056381 14 C 2.020558 2.457210 2.392394 1.389273 2.121150 15 H 2.457210 2.631967 2.545481 2.130205 2.437261 16 H 2.392395 2.545482 3.106694 2.127527 3.056458 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801478 0.000000 14 C 2.412717 3.378698 2.706317 0.000000 15 H 3.378743 4.251627 3.757444 1.076001 0.000000 16 H 2.706423 3.757511 2.557462 1.074245 1.801443 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 1.411790 0.000034 0.277677 2 1 0 1.803561 0.000046 1.279672 3 6 0 0.976024 1.206329 -0.256334 4 1 0 1.299264 2.125808 0.199578 5 1 0 0.821942 1.278779 -1.317006 6 6 0 0.977096 -1.206387 -0.256801 7 1 0 1.300877 -2.125819 0.198818 8 1 0 0.822908 -1.278683 -1.317462 9 6 0 -1.411790 0.000035 -0.277677 10 1 0 -1.803561 0.000048 -1.279672 11 6 0 -0.976023 1.206330 0.256334 12 1 0 -1.299262 2.125809 -0.199577 13 1 0 -0.821940 1.278779 1.317006 14 6 0 -0.977097 -1.206386 0.256801 15 1 0 -1.300879 -2.125818 -0.198818 16 1 0 -0.822911 -1.278683 1.317462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896819 4.0374015 2.4726175 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10061 -1.03215 -0.95539 -0.87198 Alpha occ. eigenvalues -- -0.76467 -0.74764 -0.65469 -0.63079 -0.60693 Alpha occ. eigenvalues -- -0.57226 -0.52890 -0.50790 -0.50760 -0.50299 Alpha occ. eigenvalues -- -0.47895 -0.33729 -0.28091 Alpha virt. eigenvalues -- 0.14408 0.20704 0.27995 0.28795 0.30960 Alpha virt. eigenvalues -- 0.32791 0.33103 0.34125 0.37750 0.38023 Alpha virt. eigenvalues -- 0.38454 0.38819 0.41873 0.53033 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57361 0.88004 0.88844 0.89385 Alpha virt. eigenvalues -- 0.93607 0.97937 0.98259 1.06950 1.07138 Alpha virt. eigenvalues -- 1.07489 1.09156 1.12137 1.14704 1.20035 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29575 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40636 1.41965 1.43378 Alpha virt. eigenvalues -- 1.45985 1.48826 1.61279 1.62778 1.67685 Alpha virt. eigenvalues -- 1.77747 1.95898 2.00103 2.28265 2.30867 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303986 0.407711 0.438034 -0.044460 -0.049665 0.438930 2 H 0.407711 0.468777 -0.042421 -0.002378 0.002274 -0.042385 3 C 0.438034 -0.042421 5.374169 0.387634 0.397080 -0.112752 4 H -0.044460 -0.002378 0.387634 0.471715 -0.024051 0.003382 5 H -0.049665 0.002274 0.397080 -0.024051 0.474373 0.000566 6 C 0.438930 -0.042385 -0.112752 0.003382 0.000566 5.373149 7 H -0.044482 -0.002380 0.003382 -0.000062 -0.000042 0.387627 8 H -0.049695 0.002273 0.000560 -0.000042 0.001850 0.397095 9 C -0.052912 0.000011 -0.056110 0.001096 -0.006411 -0.055871 10 H 0.000011 0.000004 0.000221 -0.000017 0.000401 0.000218 11 C -0.056110 0.000221 0.093604 -0.010655 -0.021159 -0.018450 12 H 0.001096 -0.000017 -0.010655 -0.000297 -0.000572 0.000188 13 H -0.006411 0.000401 -0.021159 -0.000572 0.000969 0.000462 14 C -0.055871 0.000218 -0.018450 0.000188 0.000462 0.092781 15 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010509 16 H -0.006403 0.000398 0.000460 -0.000011 -0.000005 -0.020990 7 8 9 10 11 12 1 C -0.044482 -0.049695 -0.052912 0.000011 -0.056110 0.001096 2 H -0.002380 0.002273 0.000011 0.000004 0.000221 -0.000017 3 C 0.003382 0.000560 -0.056110 0.000221 0.093604 -0.010655 4 H -0.000062 -0.000042 0.001096 -0.000017 -0.010655 -0.000297 5 H -0.000042 0.001850 -0.006411 0.000401 -0.021159 -0.000572 6 C 0.387627 0.397095 -0.055871 0.000218 -0.018450 0.000188 7 H 0.471724 -0.024093 0.001086 -0.000016 0.000187 0.000000 8 H -0.024093 0.474356 -0.006403 0.000398 0.000460 -0.000011 9 C 0.001086 -0.006403 5.303986 0.407711 0.438034 -0.044460 10 H -0.000016 0.000398 0.407711 0.468777 -0.042421 -0.002378 11 C 0.000187 0.000460 0.438034 -0.042421 5.374169 0.387635 12 H 0.000000 -0.000011 -0.044460 -0.002378 0.387635 0.471715 13 H -0.000011 -0.000005 -0.049665 0.002274 0.397080 -0.024051 14 C -0.010509 -0.020990 0.438930 -0.042385 -0.112752 0.003382 15 H -0.000294 -0.000563 -0.044482 -0.002380 0.003382 -0.000062 16 H -0.000563 0.000957 -0.049695 0.002273 0.000560 -0.000042 13 14 15 16 1 C -0.006411 -0.055871 0.001086 -0.006403 2 H 0.000401 0.000218 -0.000016 0.000398 3 C -0.021159 -0.018450 0.000187 0.000460 4 H -0.000572 0.000188 0.000000 -0.000011 5 H 0.000969 0.000462 -0.000011 -0.000005 6 C 0.000462 0.092781 -0.010509 -0.020990 7 H -0.000011 -0.010509 -0.000294 -0.000563 8 H -0.000005 -0.020990 -0.000563 0.000957 9 C -0.049665 0.438930 -0.044482 -0.049695 10 H 0.002274 -0.042385 -0.002380 0.002273 11 C 0.397080 -0.112752 0.003382 0.000560 12 H -0.024051 0.003382 -0.000062 -0.000042 13 H 0.474373 0.000566 -0.000042 0.001850 14 C 0.000566 5.373149 0.387627 0.397095 15 H -0.000042 0.387627 0.471724 -0.024093 16 H 0.001850 0.397095 -0.024093 0.474356 Mulliken charges: 1 1 C -0.224845 2 H 0.207309 3 C -0.433787 4 H 0.218528 5 H 0.223940 6 C -0.433442 7 H 0.218446 8 H 0.223852 9 C -0.224845 10 H 0.207309 11 C -0.433787 12 H 0.218528 13 H 0.223940 14 C -0.433442 15 H 0.218446 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017537 3 C 0.008680 6 C 0.008856 9 C -0.017537 11 C 0.008681 14 C 0.008856 Electronic spatial extent (au): = 569.7237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6362 ZZ= -36.8771 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4188 YY= 3.3299 ZZ= 2.0890 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0087 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3452 YYYY= -308.2886 ZZZZ= -86.4864 XXXY= 0.0000 XXXZ= 13.1948 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6315 ZZZY= 0.0000 XXYY= -111.4668 XXZZ= -73.4157 YYZZ= -68.8250 XXYZ= 0.0000 YYXZ= 4.0232 ZZXY= 0.0000 N-N= 2.317883300246D+02 E-N=-1.001917945358D+03 KE= 2.312276968363D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RHF|3-21G|C6H10|CEW213|12-Nov-2015| 0||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity||Title Car d Required||0,1|C,1.4117899271,-0.0000216128,-0.2776771221|H,1.8035609 657,-0.0000341952,-1.2796718568|C,0.9760244344,-1.2063170593,0.2563339 785|H,1.2992643723,-2.12579578,-0.1995775948|H,0.8219417946,-1.2787663 297,1.3170059193|C,0.9770955244,1.2063993261,0.2568011152|H,1.30087688 95,2.1258312552,-0.1988179506|H,0.8229084717,1.2786956932,1.3174622585 |C,-1.411789907,-0.0000231822,0.2776771221|H,-1.8035609055,-0.00003621 46,1.2796718769|C,-0.9760232444,-1.2063179981,-0.2563340285|H,-1.29926 22422,-2.1257970886,0.1995773148|H,-0.8219395846,-1.2787668482,-1.3170 057793|C,-0.9770967245,1.2063983962,-0.2568010652|H,-1.3008790695,2.12 5829935,0.1988182306|H,-0.8229107417,1.2786952032,-1.3174624185||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.619322|RMSD=6.302e-009|RMSF=1.10 3e-004|Dipole=0.,-0.0001029,0.|Quadrupole=-4.0287722,2.4756737,1.55309 86,-0.0000034,-1.5062093,-0.0000009|PG=C01 [X(C6H10)]||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 15:12:00 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_chair_guess_final.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4117899271,-0.0000216128,-0.2776771221 H,0,1.8035609657,-0.0000341952,-1.2796718568 C,0,0.9760244344,-1.2063170593,0.2563339785 H,0,1.2992643723,-2.12579578,-0.1995775948 H,0,0.8219417946,-1.2787663297,1.3170059193 C,0,0.9770955244,1.2063993261,0.2568011152 H,0,1.3008768895,2.1258312552,-0.1988179506 H,0,0.8229084717,1.2786956932,1.3174622585 C,0,-1.411789907,-0.0000231822,0.2776771221 H,0,-1.8035609055,-0.0000362146,1.2796718769 C,0,-0.9760232444,-1.2063179981,-0.2563340285 H,0,-1.2992622422,-2.1257970886,0.1995773148 H,0,-0.8219395846,-1.2787668482,-1.3170057793 C,0,-0.9770967245,1.2063983962,-0.2568010652 H,0,-1.3008790695,2.125829935,0.1988182306 H,0,-0.8229107417,1.2786952032,-1.3174624185 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 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(3,11) 2.0182 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(6,14) 2.0206 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) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1762 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1807 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5288 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0043 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8852 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8723 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8166 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5402 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4351 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0103 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8949 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8193 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8138 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5676 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4397 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1762 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1807 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5288 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8723 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5402 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.435 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0043 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8852 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8166 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8193 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5676 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4398 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0103 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8949 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8138 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0581 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4851 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2277 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7515 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8214 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4657 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0434 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4936 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2433 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7359 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8139 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4493 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9424 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8369 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.4204 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8369 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2687 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4741 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.4204 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4741 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2168 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9547 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.8469 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -66.4061 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.8469 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2608 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4861 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -66.4061 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4861 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2331 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2277 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0581 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4852 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4657 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7515 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8213 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2433 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0434 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4935 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4493 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7359 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8139 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 1.411790 -0.000022 -0.277677 2 1 0 1.803561 -0.000034 -1.279672 3 6 0 0.976024 -1.206317 0.256334 4 1 0 1.299264 -2.125796 -0.199578 5 1 0 0.821942 -1.278766 1.317006 6 6 0 0.977096 1.206399 0.256801 7 1 0 1.300877 2.125831 -0.198818 8 1 0 0.822908 1.278696 1.317462 9 6 0 -1.411790 -0.000023 0.277677 10 1 0 -1.803561 -0.000036 1.279672 11 6 0 -0.976023 -1.206318 -0.256334 12 1 0 -1.299262 -2.125797 0.199577 13 1 0 -0.821940 -1.278767 -1.317006 14 6 0 -0.977097 1.206398 -0.256801 15 1 0 -1.300879 2.125830 0.198818 16 1 0 -0.822911 1.278695 -1.317462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389319 2.121143 0.000000 4 H 2.130182 2.437167 1.076002 0.000000 5 H 2.127469 3.056381 1.074251 1.801478 0.000000 6 C 1.389272 2.121150 2.412717 3.378698 2.706318 7 H 2.130204 2.437261 3.378743 4.251627 3.757444 8 H 2.127526 3.056458 2.706423 3.757511 2.557462 9 C 2.877676 3.572648 2.675305 3.478002 2.775778 10 H 3.572648 4.422846 3.198191 4.041603 2.920584 11 C 2.675305 3.198192 2.018246 2.454709 2.390256 12 H 3.478002 4.041603 2.454709 2.629005 2.542757 13 H 2.775778 2.920583 2.390256 2.542756 3.104893 14 C 2.676315 3.199031 3.146297 4.035915 3.448108 15 H 3.479205 4.042620 4.036186 4.999579 4.165092 16 H 2.776717 2.921460 3.447940 4.164595 4.023254 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801443 0.000000 9 C 2.676316 3.479205 2.776716 0.000000 10 H 3.199031 4.042620 2.921459 1.075862 0.000000 11 C 3.146297 4.036186 3.447939 1.389319 2.121143 12 H 4.035915 4.999579 4.164594 2.130182 2.437167 13 H 3.448108 4.165091 4.023253 2.127469 3.056381 14 C 2.020558 2.457210 2.392394 1.389273 2.121150 15 H 2.457210 2.631967 2.545481 2.130205 2.437261 16 H 2.392395 2.545482 3.106694 2.127527 3.056458 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801478 0.000000 14 C 2.412717 3.378698 2.706317 0.000000 15 H 3.378743 4.251627 3.757444 1.076001 0.000000 16 H 2.706423 3.757511 2.557462 1.074245 1.801443 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 1.411790 0.000034 0.277677 2 1 0 1.803561 0.000046 1.279672 3 6 0 0.976024 1.206329 -0.256334 4 1 0 1.299264 2.125808 0.199578 5 1 0 0.821942 1.278779 -1.317006 6 6 0 0.977096 -1.206387 -0.256801 7 1 0 1.300877 -2.125819 0.198818 8 1 0 0.822908 -1.278683 -1.317462 9 6 0 -1.411790 0.000035 -0.277677 10 1 0 -1.803561 0.000048 -1.279672 11 6 0 -0.976023 1.206330 0.256334 12 1 0 -1.299262 2.125809 -0.199577 13 1 0 -0.821940 1.278779 1.317006 14 6 0 -0.977097 -1.206386 0.256801 15 1 0 -1.300879 -2.125818 -0.198818 16 1 0 -0.822911 -1.278683 1.317462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896819 4.0374015 2.4726175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7883300246 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_chair_guess_final.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=4724635. 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(RHF) = -231.619322008 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.65D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-06 8.61D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.55D-08 7.50D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.18D-09 2.76D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.30D-10 4.21D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.39D-12 5.86D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.75D-13 2.06D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-14 4.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.88D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 61.61 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10061 -1.03215 -0.95539 -0.87198 Alpha occ. eigenvalues -- -0.76467 -0.74764 -0.65469 -0.63079 -0.60693 Alpha occ. eigenvalues -- -0.57226 -0.52890 -0.50790 -0.50760 -0.50299 Alpha occ. eigenvalues -- -0.47895 -0.33729 -0.28091 Alpha virt. eigenvalues -- 0.14408 0.20704 0.27995 0.28795 0.30960 Alpha virt. eigenvalues -- 0.32791 0.33103 0.34125 0.37750 0.38023 Alpha virt. eigenvalues -- 0.38454 0.38819 0.41873 0.53033 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57361 0.88004 0.88844 0.89385 Alpha virt. eigenvalues -- 0.93607 0.97937 0.98259 1.06950 1.07138 Alpha virt. eigenvalues -- 1.07489 1.09156 1.12137 1.14704 1.20035 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29575 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40636 1.41965 1.43378 Alpha virt. eigenvalues -- 1.45985 1.48826 1.61279 1.62778 1.67685 Alpha virt. eigenvalues -- 1.77747 1.95898 2.00103 2.28265 2.30867 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303986 0.407711 0.438034 -0.044460 -0.049665 0.438930 2 H 0.407711 0.468777 -0.042421 -0.002378 0.002274 -0.042385 3 C 0.438034 -0.042421 5.374169 0.387634 0.397080 -0.112752 4 H -0.044460 -0.002378 0.387634 0.471715 -0.024051 0.003382 5 H -0.049665 0.002274 0.397080 -0.024051 0.474373 0.000566 6 C 0.438930 -0.042385 -0.112752 0.003382 0.000566 5.373149 7 H -0.044482 -0.002380 0.003382 -0.000062 -0.000042 0.387627 8 H -0.049695 0.002273 0.000560 -0.000042 0.001850 0.397095 9 C -0.052912 0.000011 -0.056110 0.001096 -0.006411 -0.055871 10 H 0.000011 0.000004 0.000221 -0.000017 0.000401 0.000218 11 C -0.056110 0.000221 0.093604 -0.010655 -0.021159 -0.018450 12 H 0.001096 -0.000017 -0.010655 -0.000297 -0.000572 0.000188 13 H -0.006411 0.000401 -0.021159 -0.000572 0.000969 0.000462 14 C -0.055871 0.000218 -0.018450 0.000188 0.000462 0.092781 15 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010509 16 H -0.006403 0.000398 0.000460 -0.000011 -0.000005 -0.020990 7 8 9 10 11 12 1 C -0.044482 -0.049695 -0.052912 0.000011 -0.056110 0.001096 2 H -0.002380 0.002273 0.000011 0.000004 0.000221 -0.000017 3 C 0.003382 0.000560 -0.056110 0.000221 0.093604 -0.010655 4 H -0.000062 -0.000042 0.001096 -0.000017 -0.010655 -0.000297 5 H -0.000042 0.001850 -0.006411 0.000401 -0.021159 -0.000572 6 C 0.387627 0.397095 -0.055871 0.000218 -0.018450 0.000188 7 H 0.471724 -0.024093 0.001086 -0.000016 0.000187 0.000000 8 H -0.024093 0.474356 -0.006403 0.000398 0.000460 -0.000011 9 C 0.001086 -0.006403 5.303986 0.407711 0.438034 -0.044460 10 H -0.000016 0.000398 0.407711 0.468777 -0.042421 -0.002378 11 C 0.000187 0.000460 0.438034 -0.042421 5.374169 0.387635 12 H 0.000000 -0.000011 -0.044460 -0.002378 0.387635 0.471715 13 H -0.000011 -0.000005 -0.049665 0.002274 0.397080 -0.024051 14 C -0.010509 -0.020990 0.438930 -0.042385 -0.112752 0.003382 15 H -0.000294 -0.000563 -0.044482 -0.002380 0.003382 -0.000062 16 H -0.000563 0.000957 -0.049695 0.002273 0.000560 -0.000042 13 14 15 16 1 C -0.006411 -0.055871 0.001086 -0.006403 2 H 0.000401 0.000218 -0.000016 0.000398 3 C -0.021159 -0.018450 0.000187 0.000460 4 H -0.000572 0.000188 0.000000 -0.000011 5 H 0.000969 0.000462 -0.000011 -0.000005 6 C 0.000462 0.092781 -0.010509 -0.020990 7 H -0.000011 -0.010509 -0.000294 -0.000563 8 H -0.000005 -0.020990 -0.000563 0.000957 9 C -0.049665 0.438930 -0.044482 -0.049695 10 H 0.002274 -0.042385 -0.002380 0.002273 11 C 0.397080 -0.112752 0.003382 0.000560 12 H -0.024051 0.003382 -0.000062 -0.000042 13 H 0.474373 0.000566 -0.000042 0.001850 14 C 0.000566 5.373149 0.387627 0.397095 15 H -0.000042 0.387627 0.471724 -0.024093 16 H 0.001850 0.397095 -0.024093 0.474356 Mulliken charges: 1 1 C -0.224845 2 H 0.207309 3 C -0.433787 4 H 0.218528 5 H 0.223940 6 C -0.433442 7 H 0.218446 8 H 0.223852 9 C -0.224845 10 H 0.207309 11 C -0.433787 12 H 0.218528 13 H 0.223940 14 C -0.433442 15 H 0.218446 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017537 3 C 0.008680 6 C 0.008856 9 C -0.017537 11 C 0.008681 14 C 0.008856 APT charges: 1 1 C -0.212769 2 H 0.027400 3 C 0.084260 4 H 0.018048 5 H -0.009726 6 C 0.084293 7 H 0.018206 8 H -0.009712 9 C -0.212769 10 H 0.027399 11 C 0.084260 12 H 0.018048 13 H -0.009726 14 C 0.084293 15 H 0.018206 16 H -0.009712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185370 3 C 0.092583 6 C 0.092787 9 C -0.185370 11 C 0.092583 14 C 0.092787 Electronic spatial extent (au): = 569.7237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6362 ZZ= -36.8771 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4188 YY= 3.3299 ZZ= 2.0890 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0087 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3452 YYYY= -308.2886 ZZZZ= -86.4864 XXXY= 0.0000 XXXZ= 13.1948 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6315 ZZZY= 0.0000 XXYY= -111.4668 XXZZ= -73.4157 YYZZ= -68.8250 XXYZ= 0.0000 YYXZ= 4.0232 ZZXY= 0.0000 N-N= 2.317883300246D+02 E-N=-1.001917945213D+03 KE= 2.312276967901D+02 Exact polarizability: 64.133 0.000 70.934 5.815 0.000 49.760 Approx polarizability: 63.848 0.000 69.177 7.405 0.000 45.876 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 --- -817.9853 -10.0604 -5.4037 -0.0006 0.0002 0.0010 Low frequencies --- 7.3469 209.6314 396.8564 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0654450 2.5545487 0.4537456 Diagonal vibrational hyperpolarizability: -0.0000013 0.1839907 0.0000006 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 -- -817.9853 209.6313 396.8564 Red. masses -- 9.8847 2.2189 6.7750 Frc consts -- 3.8968 0.0575 0.6287 IR Inten -- 5.8757 1.5796 0.0001 Raman Activ -- 0.0046 0.0000 16.8623 Depolar (P) -- 0.3091 0.7025 0.3867 Depolar (U) -- 0.4723 0.8252 0.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.4594 421.9077 496.9795 Red. masses -- 4.3722 1.9991 1.8039 Frc consts -- 0.4532 0.2097 0.2625 IR Inten -- 0.0096 6.3531 0.0000 Raman Activ -- 17.1724 0.0188 3.8833 Depolar (P) -- 0.7500 0.7500 0.5417 Depolar (U) -- 0.8571 0.8571 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.02 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.06 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.24 -0.04 0.19 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.04 -0.03 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.22 0.05 0.17 0.25 -0.09 0.02 -0.36 0.08 9 6 0.00 -0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.02 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.06 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.24 -0.04 0.19 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.04 -0.03 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.22 0.05 0.17 -0.25 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.2081 575.1839 876.4511 Red. masses -- 1.5773 2.6361 1.6041 Frc consts -- 0.2593 0.5138 0.7260 IR Inten -- 1.2987 0.0000 172.5481 Raman Activ -- 0.0000 36.2577 0.0005 Depolar (P) -- 0.7500 0.7496 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 10 11 12 A A A Frequencies -- 876.8186 905.8398 910.0395 Red. masses -- 1.3920 1.1816 1.1451 Frc consts -- 0.6305 0.5713 0.5587 IR Inten -- 0.0016 30.1322 0.0227 Raman Activ -- 9.7339 0.0011 0.7359 Depolar (P) -- 0.7222 0.3709 0.7500 Depolar (U) -- 0.8387 0.5411 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.30 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.28 -0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.30 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.20 -0.11 0.25 16 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.28 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.4757 1087.0794 1097.1740 Red. masses -- 1.2974 1.9486 1.2742 Frc consts -- 0.7944 1.3567 0.9037 IR Inten -- 3.4452 0.0000 38.0814 Raman Activ -- 0.0004 36.5741 0.0003 Depolar (P) -- 0.3780 0.1281 0.7500 Depolar (U) -- 0.5487 0.2271 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 5 1 0.23 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 13 1 -0.23 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5751 1135.2156 1137.7156 Red. masses -- 1.0523 1.7017 1.0262 Frc consts -- 0.7605 1.2921 0.7826 IR Inten -- 0.0009 4.3245 2.7908 Raman Activ -- 3.5636 0.0001 0.0005 Depolar (P) -- 0.7500 0.7500 0.2089 Depolar (U) -- 0.8571 0.8571 0.3456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.09 0.32 -0.27 0.09 -0.24 0.12 -0.05 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.05 8 1 -0.22 -0.25 0.02 -0.04 -0.02 0.04 -0.36 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.09 0.32 0.27 0.09 0.24 0.12 0.05 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 16 1 -0.22 0.25 0.02 -0.04 0.02 0.04 0.36 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0578 1222.3251 1247.7865 Red. masses -- 1.2567 1.1710 1.2330 Frc consts -- 1.0050 1.0308 1.1311 IR Inten -- 0.0001 0.0002 0.0039 Raman Activ -- 21.0232 12.7071 7.6834 Depolar (P) -- 0.6658 0.0875 0.7500 Depolar (U) -- 0.7994 0.1609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.06 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 5 1 -0.16 0.00 0.01 -0.44 -0.03 0.12 -0.32 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.02 0.02 7 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.35 0.06 -0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.34 0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.06 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 13 1 0.16 0.00 -0.01 0.44 -0.03 -0.12 -0.32 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.02 0.02 15 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.35 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.34 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.6214 1367.9795 1391.3886 Red. masses -- 1.3416 1.4594 1.8704 Frc consts -- 1.2702 1.6091 2.1335 IR Inten -- 6.2896 2.9263 0.0001 Raman Activ -- 0.0064 0.0003 23.8813 Depolar (P) -- 0.7500 0.0447 0.2113 Depolar (U) -- 0.8571 0.0855 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.24 0.03 -0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.41 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.22 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.39 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.24 -0.03 -0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.41 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.22 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.39 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.0375 1414.3297 1575.2803 Red. masses -- 1.3664 1.9593 1.4003 Frc consts -- 1.6051 2.3091 2.0474 IR Inten -- 0.0023 1.1681 4.8750 Raman Activ -- 26.0372 0.0538 0.0001 Depolar (P) -- 0.7500 0.7500 0.1625 Depolar (U) -- 0.8571 0.8571 0.2796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 -0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.00 0.12 -0.19 0.21 5 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 7 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.08 0.21 0.04 -0.11 -0.37 -0.04 0.00 -0.14 0.03 9 6 0.00 0.07 -0.01 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 -0.01 0.03 0.03 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.00 -0.12 -0.19 -0.21 13 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.08 -0.21 0.04 -0.11 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9884 1677.7399 1679.4122 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8904 2.3753 2.0324 IR Inten -- 0.0000 0.2010 11.5029 Raman Activ -- 18.2548 0.0031 0.0000 Depolar (P) -- 0.7500 0.7214 0.7500 Depolar (U) -- 0.8571 0.8382 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6889 1731.9907 3299.0891 Red. masses -- 1.2185 2.5169 1.0604 Frc consts -- 2.0279 4.4484 6.8002 IR Inten -- 0.0000 0.0000 18.8368 Raman Activ -- 18.7795 3.2881 0.4983 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 -0.05 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 4 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.12 0.35 0.18 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.29 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.10 -0.29 0.15 8 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.22 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.12 -0.03 -0.01 0.03 0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 0.12 -0.35 0.18 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.29 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.10 0.29 0.15 16 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.22 34 35 36 A A A Frequencies -- 3299.6013 3303.9002 3305.9835 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8393 6.8071 IR Inten -- 0.1899 0.0121 42.1388 Raman Activ -- 48.1579 148.5909 0.0317 Depolar (P) -- 0.7500 0.2701 0.3930 Depolar (U) -- 0.8571 0.4253 0.5642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.10 -0.29 -0.15 -0.10 -0.30 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.29 0.04 -0.01 0.23 -0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.12 -0.35 0.18 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 0.06 0.02 0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.10 0.29 -0.15 0.10 -0.30 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.29 -0.04 -0.01 -0.23 0.05 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.12 0.35 0.18 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.7577 3319.3500 3372.3752 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0500 7.0341 7.4688 IR Inten -- 26.5576 0.0002 6.2078 Raman Activ -- 0.0002 320.4414 0.0099 Depolar (P) -- 0.7499 0.1411 0.5637 Depolar (U) -- 0.8571 0.2473 0.7209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9923 3378.3922 3382.8944 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4884 7.4990 IR Inten -- 0.0004 0.0025 43.2846 Raman Activ -- 124.7010 93.2850 0.0048 Depolar (P) -- 0.6436 0.7500 0.7500 Depolar (U) -- 0.7831 0.8571 0.8571 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 0.16 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 0.09 0.28 0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 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 -0.16 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 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.29 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 ------------------- - 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 -- 393.21706 447.00563 729.89098 X 0.99991 0.00000 0.01368 Y 0.00000 1.00000 0.00000 Z -0.01368 0.00000 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19376 0.11867 Rotational constants (GHZ): 4.58968 4.03740 2.47262 1 imaginary frequencies ignored. Zero-point vibrational energy 400734.5 (Joules/Mol) 95.77784 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 570.99 603.51 607.03 715.04 (Kelvin) 759.97 827.56 1261.02 1261.54 1303.30 1309.34 1466.80 1564.06 1578.59 1593.55 1633.32 1636.92 1676.26 1758.65 1795.28 1823.82 1968.21 2001.90 2031.60 2034.90 2266.47 2310.66 2413.89 2416.30 2418.13 2491.95 4746.65 4747.38 4753.57 4756.57 4772.07 4775.80 4852.09 4860.17 4860.75 4867.22 Zero-point correction= 0.152632 (Hartree/Particle) Thermal correction to Energy= 0.157989 Thermal correction to Enthalpy= 0.158933 Thermal correction to Gibbs Free Energy= 0.124128 Sum of electronic and zero-point Energies= -231.466690 Sum of electronic and thermal Energies= -231.461333 Sum of electronic and thermal Enthalpies= -231.460389 Sum of electronic and thermal Free Energies= -231.495194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.140 20.842 73.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.353 Vibrational 97.362 14.880 7.773 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.477 0.974 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.886 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.804282D-57 -57.094592 -131.465155 Total V=0 0.129112D+14 13.110968 30.189119 Vib (Bot) 0.214616D-69 -69.668337 -160.417274 Vib (Bot) 1 0.947595D+00 -0.023377 -0.053828 Vib (Bot) 2 0.450152D+00 -0.346641 -0.798171 Vib (Bot) 3 0.418782D+00 -0.378012 -0.870405 Vib (Bot) 4 0.415572D+00 -0.381354 -0.878099 Vib (Bot) 5 0.331590D+00 -0.479399 -1.103857 Vib (Bot) 6 0.303282D+00 -0.518154 -1.193094 Vib (Bot) 7 0.266204D+00 -0.574785 -1.323491 Vib (V=0) 0.344526D+01 0.537222 1.237000 Vib (V=0) 1 0.157142D+01 0.196292 0.451978 Vib (V=0) 2 0.117278D+01 0.069218 0.159379 Vib (V=0) 3 0.115221D+01 0.061532 0.141682 Vib (V=0) 4 0.115015D+01 0.060756 0.139896 Vib (V=0) 5 0.109996D+01 0.041377 0.095274 Vib (V=0) 6 0.108479D+01 0.035346 0.081387 Vib (V=0) 7 0.106645D+01 0.027940 0.064335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128218D+06 5.107948 11.761485 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193900 0.000298304 -0.000016010 2 1 -0.000007002 0.000007954 -0.000001245 3 6 -0.000211646 -0.000097769 0.000076751 4 1 0.000078102 0.000015796 0.000032565 5 1 0.000102188 0.000009889 0.000018049 6 6 0.000215149 -0.000190819 -0.000040602 7 1 0.000002571 -0.000016343 -0.000010142 8 1 -0.000023087 -0.000027007 -0.000012346 9 6 -0.000193906 0.000298528 0.000016016 10 1 0.000007001 0.000007952 0.000001242 11 6 0.000211776 -0.000097826 -0.000076751 12 1 -0.000078116 0.000015756 -0.000032560 13 1 -0.000102255 0.000009872 -0.000018103 14 6 -0.000215276 -0.000190880 0.000040585 15 1 -0.000002553 -0.000016380 0.000010142 16 1 0.000023156 -0.000027026 0.000012410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298528 RMS 0.000110258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213267 RMS 0.000057271 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 --- -0.07443 0.00548 0.01088 0.01452 0.01664 Eigenvalues --- 0.02072 0.02897 0.03083 0.04514 0.04669 Eigenvalues --- 0.04990 0.05232 0.06164 0.06301 0.06416 Eigenvalues --- 0.06665 0.06717 0.06837 0.07160 0.08336 Eigenvalues --- 0.08362 0.08702 0.10436 0.12724 0.13935 Eigenvalues --- 0.16267 0.17266 0.18084 0.36658 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39638 0.39715 0.39819 0.39822 0.47149 Eigenvalues --- 0.51473 0.54383 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R11 R12 1 0.55186 -0.55107 0.14755 0.14755 -0.14751 R3 D35 D4 D10 D41 1 -0.14751 0.11301 0.11301 0.11252 0.11252 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077494 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62543 0.00014 0.00000 -0.00010 -0.00010 2.62534 R3 2.62534 -0.00021 0.00000 -0.00001 -0.00001 2.62534 R4 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R6 3.81393 0.00015 0.00000 0.00412 0.00412 3.81805 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 3.81830 0.00020 0.00000 -0.00025 -0.00025 3.81805 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62543 0.00014 0.00000 -0.00010 -0.00010 2.62534 R12 2.62534 -0.00021 0.00000 -0.00001 -0.00001 2.62534 R13 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06256 0.00003 0.00000 0.00026 0.00026 2.06283 A2 2.06264 0.00002 0.00000 0.00019 0.00019 2.06283 A3 2.10362 -0.00006 0.00000 -0.00048 -0.00048 2.10314 A4 2.07702 -0.00004 0.00000 0.00006 0.00006 2.07708 A5 2.07494 -0.00001 0.00000 -0.00019 -0.00019 2.07475 A6 1.77801 0.00001 0.00000 -0.00038 -0.00038 1.77762 A7 1.98647 -0.00001 0.00000 0.00004 0.00004 1.98651 A8 1.75476 0.00005 0.00000 0.00052 0.00052 1.75528 A9 1.68311 0.00006 0.00000 0.00005 0.00005 1.68316 A10 2.07712 -0.00005 0.00000 -0.00005 -0.00005 2.07707 A11 2.07511 0.00002 0.00000 -0.00036 -0.00036 2.07474 A12 1.77708 0.00005 0.00000 0.00054 0.00054 1.77762 A13 1.98643 0.00002 0.00000 0.00009 0.00009 1.98651 A14 1.75524 0.00001 0.00000 0.00005 0.00005 1.75529 A15 1.68319 -0.00006 0.00000 -0.00003 -0.00003 1.68316 A16 2.06256 0.00003 0.00000 0.00026 0.00026 2.06283 A17 2.06264 0.00002 0.00000 0.00019 0.00019 2.06283 A18 2.10362 -0.00006 0.00000 -0.00048 -0.00048 2.10314 A19 1.77801 0.00001 0.00000 -0.00038 -0.00038 1.77762 A20 1.75476 0.00005 0.00000 0.00052 0.00052 1.75528 A21 1.68311 0.00006 0.00000 0.00005 0.00005 1.68316 A22 2.07702 -0.00004 0.00000 0.00006 0.00006 2.07708 A23 2.07494 -0.00001 0.00000 -0.00019 -0.00019 2.07475 A24 1.98647 -0.00001 0.00000 0.00004 0.00004 1.98651 A25 1.77708 0.00005 0.00000 0.00054 0.00054 1.77762 A26 1.75524 0.00001 0.00000 0.00005 0.00005 1.75529 A27 1.68319 -0.00006 0.00000 -0.00003 -0.00003 1.68316 A28 2.07712 -0.00005 0.00000 -0.00005 -0.00005 2.07707 A29 2.07511 0.00002 0.00000 -0.00036 -0.00036 2.07474 A30 1.98643 0.00002 0.00000 0.00009 0.00009 1.98651 D1 0.31517 0.00007 0.00000 0.00039 0.00039 0.31556 D2 2.87081 -0.00005 0.00000 0.00023 0.00023 2.87104 D3 -1.59222 0.00002 0.00000 -0.00002 -0.00002 -1.59224 D4 3.10235 0.00004 0.00000 0.00033 0.00033 3.10268 D5 -0.62520 -0.00008 0.00000 0.00017 0.00017 -0.62503 D6 1.19495 -0.00001 0.00000 -0.00008 -0.00008 1.19487 D7 -0.31492 0.00000 0.00000 -0.00065 -0.00065 -0.31557 D8 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D9 1.59250 0.00003 0.00000 -0.00025 -0.00025 1.59224 D10 -3.10208 0.00002 0.00000 -0.00061 -0.00061 -3.10268 D11 0.62507 0.00002 0.00000 -0.00003 -0.00003 0.62504 D12 -1.19467 0.00005 0.00000 -0.00021 -0.00021 -1.19487 D13 -0.95893 -0.00004 0.00000 -0.00057 -0.00057 -0.95950 D14 -3.10384 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D15 1.15925 -0.00003 0.00000 -0.00086 -0.00086 1.15839 D16 -3.10384 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D17 1.03443 0.00002 0.00000 -0.00082 -0.00082 1.03362 D18 -0.98566 0.00000 0.00000 -0.00098 -0.00098 -0.98664 D19 1.15925 -0.00003 0.00000 -0.00086 -0.00086 1.15839 D20 -0.98566 0.00000 0.00000 -0.00098 -0.00098 -0.98664 D21 -3.00575 -0.00002 0.00000 -0.00115 -0.00115 -3.00690 D22 0.95914 0.00005 0.00000 0.00036 0.00036 0.95950 D23 3.10401 0.00003 0.00000 0.00052 0.00052 3.10453 D24 -1.15901 0.00003 0.00000 0.00061 0.00061 -1.15839 D25 3.10401 0.00003 0.00000 0.00052 0.00052 3.10453 D26 -1.03430 0.00000 0.00000 0.00068 0.00068 -1.03362 D27 0.98587 0.00001 0.00000 0.00077 0.00077 0.98664 D28 -1.15901 0.00003 0.00000 0.00061 0.00061 -1.15839 D29 0.98587 0.00001 0.00000 0.00077 0.00077 0.98664 D30 3.00603 0.00002 0.00000 0.00086 0.00086 3.00690 D31 -1.59222 0.00002 0.00000 -0.00002 -0.00002 -1.59224 D32 0.31517 0.00007 0.00000 0.00039 0.00039 0.31556 D33 2.87081 -0.00005 0.00000 0.00023 0.00023 2.87104 D34 1.19495 -0.00001 0.00000 -0.00008 -0.00008 1.19487 D35 3.10235 0.00004 0.00000 0.00033 0.00033 3.10268 D36 -0.62520 -0.00008 0.00000 0.00017 0.00017 -0.62503 D37 1.59250 0.00003 0.00000 -0.00025 -0.00025 1.59224 D38 -0.31492 0.00000 0.00000 -0.00065 -0.00065 -0.31557 D39 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D40 -1.19467 0.00005 0.00000 -0.00021 -0.00021 -1.19487 D41 -3.10208 0.00002 0.00000 -0.00061 -0.00061 -3.10268 D42 0.62507 0.00002 0.00000 -0.00003 -0.00003 0.62504 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 15:12:12 2015.