Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4840. 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 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=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=1,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Chair Further OPT ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41242 -0.00001 -0.27758 H 1.80415 -0.00003 -1.27959 C 0.97721 1.20636 0.25668 H 1.30072 2.12581 -0.1991 H 0.82315 1.27875 1.31736 C 0.97722 -1.20635 0.2567 H 0.82309 -1.27871 1.31736 H 1.30068 -2.12582 -0.19908 C -1.41242 -0.00001 0.27758 H -1.80413 -0.00003 1.27959 C -0.97721 1.20636 -0.25668 H -1.30073 2.12581 0.1991 H -0.82316 1.27874 -1.31736 C -0.97722 -1.20636 -0.2567 H -0.8231 -1.27871 -1.31737 H -1.30067 -2.12582 0.19908 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 D 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) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,14) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! 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) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.179 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1779 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5289 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0068 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8895 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.8462 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8144 estimate D2E/DX2 ! ! A8 A(4,3,11) 100.5558 estimate D2E/DX2 ! ! A9 A(5,3,11) 96.4384 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8907 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0078 estimate D2E/DX2 ! ! A12 A(1,6,14) 101.8453 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8162 estimate D2E/DX2 ! ! A14 A(7,6,14) 96.4357 estimate D2E/DX2 ! ! A15 A(8,6,14) 100.5522 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.179 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1779 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5288 estimate D2E/DX2 ! ! A19 A(3,11,9) 101.846 estimate D2E/DX2 ! ! A20 A(3,11,12) 100.5554 estimate D2E/DX2 ! ! A21 A(3,11,13) 96.4389 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0069 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8895 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8143 estimate D2E/DX2 ! ! A25 A(6,14,9) 101.8452 estimate D2E/DX2 ! ! A26 A(6,14,15) 96.4362 estimate D2E/DX2 ! ! A27 A(6,14,16) 100.5519 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.8905 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0079 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8162 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -18.0523 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -164.4872 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 91.2363 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.7457 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 35.8193 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -68.4571 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 164.4911 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 18.0482 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -91.2359 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -35.8153 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.7419 estimate D2E/DX2 ! ! D12 D(3,1,6,14) 68.4578 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 54.9473 estimate D2E/DX2 ! ! D14 D(1,3,11,12) 177.841 estimate D2E/DX2 ! ! D15 D(1,3,11,13) -66.4144 estimate D2E/DX2 ! ! D16 D(4,3,11,9) 177.841 estimate D2E/DX2 ! ! D17 D(4,3,11,12) -59.2654 estimate D2E/DX2 ! ! D18 D(4,3,11,13) 56.4793 estimate D2E/DX2 ! ! D19 D(5,3,11,9) -66.4144 estimate D2E/DX2 ! ! D20 D(5,3,11,12) 56.4793 estimate D2E/DX2 ! ! D21 D(5,3,11,13) 172.2239 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -54.9499 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 66.4119 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -177.843 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 66.4119 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -172.2263 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.4812 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -177.843 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.4813 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 59.2639 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 91.2354 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -18.0527 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -164.4877 estimate D2E/DX2 ! ! D34 D(14,9,11,3) -68.4575 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -177.7457 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 35.8194 estimate D2E/DX2 ! ! D37 D(10,9,14,6) -91.235 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 164.4915 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 18.0487 estimate D2E/DX2 ! ! D40 D(11,9,14,6) 68.4582 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -35.8153 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 177.7418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412417 -0.000005 -0.277575 2 1 0 1.804150 -0.000025 -1.279585 3 6 0 0.977206 1.206364 0.256679 4 1 0 1.300724 2.125811 -0.199098 5 1 0 0.823149 1.278747 1.317359 6 6 0 0.977219 -1.206352 0.256699 7 1 0 0.823094 -1.278714 1.317364 8 1 0 1.300682 -2.125815 -0.199083 9 6 0 -1.412415 -0.000010 0.277578 10 1 0 -1.804133 -0.000032 1.279594 11 6 0 -0.977212 1.206360 -0.256680 12 1 0 -1.300727 2.125808 0.199098 13 1 0 -0.823164 1.278742 -1.317362 14 6 0 -0.977216 -1.206355 -0.256700 15 1 0 -0.823100 -1.278713 -1.317367 16 1 0 -1.300670 -2.125820 0.199083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130194 2.437226 1.076002 0.000000 5 H 2.127500 3.056426 1.074251 1.801454 0.000000 6 C 1.389287 2.121134 2.412716 3.378715 2.706373 7 H 2.127494 3.056413 2.706366 3.757470 2.557461 8 H 2.130191 2.437201 3.378724 4.251626 3.757483 9 C 2.878866 3.573660 2.676950 3.479577 2.777429 10 H 3.573649 4.423698 3.199624 4.043003 2.922210 11 C 2.676953 3.199637 2.020715 2.457173 2.392517 12 H 3.479576 4.043010 2.457167 2.631750 2.545362 13 H 2.777440 2.922234 2.392525 2.545376 3.106783 14 C 2.676950 3.199613 3.147147 4.036788 3.448871 15 H 2.777372 2.922142 3.448816 4.165566 4.023993 16 H 3.479531 4.042941 4.036767 5.000216 4.165600 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676947 2.777362 3.479533 0.000000 10 H 3.199600 2.922118 4.042934 1.075862 0.000000 11 C 3.147148 3.448813 4.036770 1.389303 2.121160 12 H 4.036787 4.165562 5.000217 2.130196 2.437229 13 H 3.448875 4.023994 4.165607 2.127500 3.056427 14 C 2.020741 2.392494 2.457142 1.389287 2.121133 15 H 2.392503 3.106729 2.545308 2.127492 3.056412 16 H 2.457136 2.545293 2.631647 2.130192 2.437202 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 2.412715 3.378716 2.706371 0.000000 15 H 2.706362 3.757467 2.557455 1.074245 0.000000 16 H 3.378723 4.251628 3.757481 1.076000 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 -0.000006 -0.277575 2 1 0 1.804150 -0.000026 -1.279585 3 6 0 0.977206 1.206364 0.256679 4 1 0 1.300725 2.125811 -0.199098 5 1 0 0.823149 1.278747 1.317359 6 6 0 0.977219 -1.206352 0.256699 7 1 0 0.823094 -1.278714 1.317364 8 1 0 1.300681 -2.125815 -0.199083 9 6 0 -1.412415 -0.000010 0.277578 10 1 0 -1.804133 -0.000031 1.279594 11 6 0 -0.977212 1.206360 -0.256680 12 1 0 -1.300726 2.125808 0.199098 13 1 0 -0.823164 1.278742 -1.317362 14 6 0 -0.977216 -1.206355 -0.256700 15 1 0 -0.823100 -1.278713 -1.317367 16 1 0 -1.300671 -2.125820 0.199083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896010 4.0334832 2.4711725 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453518506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554473104 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47456 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36275 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05032 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36217 0.36527 0.50416 0.50724 0.51349 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57515 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67287 0.73326 0.75330 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96016 0.97166 0.99105 1.07675 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22737 1.23553 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54309 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74791 1.79717 1.81753 1.90168 Alpha virt. eigenvalues -- 1.99367 2.02580 2.04819 2.07405 2.08751 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60511 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89768 4.17395 4.27044 4.28231 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786221 0.379939 0.566689 -0.028260 -0.033446 0.566714 2 H 0.379939 0.617857 -0.054916 -0.007563 0.005998 -0.054917 3 C 0.566689 -0.054916 5.088267 0.362200 0.377029 -0.046245 4 H -0.028260 -0.007563 0.362200 0.574624 -0.042453 0.005822 5 H -0.033446 0.005998 0.377029 -0.042453 0.571782 -0.009260 6 C 0.566714 -0.054917 -0.046245 0.005822 -0.009260 5.088273 7 H -0.033446 0.005998 -0.009261 -0.000096 0.005312 0.377031 8 H -0.028261 -0.007563 0.005822 -0.000231 -0.000096 0.362200 9 C -0.052455 -0.000375 -0.038311 0.001938 -0.006973 -0.038312 10 H -0.000375 0.000027 -0.001118 -0.000045 0.001549 -0.001118 11 C -0.038310 -0.001118 0.137321 -0.008701 -0.020608 -0.023382 12 H 0.001938 -0.000045 -0.008701 -0.000770 -0.002028 0.000595 13 H -0.006973 0.001549 -0.020607 -0.002028 0.002257 -0.000202 14 C -0.038311 -0.001118 -0.023382 0.000595 -0.000202 0.137289 15 H -0.006974 0.001549 -0.000202 -0.000044 0.000080 -0.020607 16 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008700 7 8 9 10 11 12 1 C -0.033446 -0.028261 -0.052455 -0.000375 -0.038310 0.001938 2 H 0.005998 -0.007563 -0.000375 0.000027 -0.001118 -0.000045 3 C -0.009261 0.005822 -0.038311 -0.001118 0.137321 -0.008701 4 H -0.000096 -0.000231 0.001938 -0.000045 -0.008701 -0.000770 5 H 0.005312 -0.000096 -0.006973 0.001549 -0.020608 -0.002028 6 C 0.377031 0.362200 -0.038312 -0.001118 -0.023382 0.000595 7 H 0.571778 -0.042453 -0.006974 0.001549 -0.000202 -0.000044 8 H -0.042453 0.574623 0.001938 -0.000045 0.000595 -0.000002 9 C -0.006974 0.001938 4.786222 0.379939 0.566689 -0.028260 10 H 0.001549 -0.000045 0.379939 0.617857 -0.054916 -0.007563 11 C -0.000202 0.000595 0.566689 -0.054916 5.088267 0.362200 12 H -0.000044 -0.000002 -0.028260 -0.007563 0.362200 0.574624 13 H 0.000080 -0.000044 -0.033446 0.005998 0.377029 -0.042453 14 C -0.020607 -0.008700 0.566714 -0.054917 -0.046246 0.005822 15 H 0.002257 -0.002028 -0.033446 0.005998 -0.009261 -0.000096 16 H -0.002028 -0.000771 -0.028261 -0.007563 0.005822 -0.000231 13 14 15 16 1 C -0.006973 -0.038311 -0.006974 0.001938 2 H 0.001549 -0.001118 0.001549 -0.000045 3 C -0.020607 -0.023382 -0.000202 0.000595 4 H -0.002028 0.000595 -0.000044 -0.000002 5 H 0.002257 -0.000202 0.000080 -0.000044 6 C -0.000202 0.137289 -0.020607 -0.008700 7 H 0.000080 -0.020607 0.002257 -0.002028 8 H -0.000044 -0.008700 -0.002028 -0.000771 9 C -0.033446 0.566714 -0.033446 -0.028261 10 H 0.005998 -0.054917 0.005998 -0.007563 11 C 0.377029 -0.046246 -0.009261 0.005822 12 H -0.042453 0.005822 -0.000096 -0.000231 13 H 0.571781 -0.009261 0.005312 -0.000096 14 C -0.009261 5.088273 0.377030 0.362200 15 H 0.005312 0.377030 0.571778 -0.042453 16 H -0.000096 0.362200 -0.042453 0.574622 Mulliken charges: 1 1 C -0.036629 2 H 0.114743 3 C -0.335179 4 H 0.145015 5 H 0.151105 6 C -0.335180 7 H 0.151107 8 H 0.145017 9 C -0.036629 10 H 0.114743 11 C -0.335178 12 H 0.145015 13 H 0.151105 14 C -0.335180 15 H 0.151107 16 H 0.145017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078114 3 C -0.039058 6 C -0.039056 9 C 0.078114 11 C -0.039058 14 C -0.039056 Electronic spatial extent (au): = 567.6667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2026 YY= -35.4616 ZZ= -36.1371 XY= 0.0000 XZ= -1.7052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2688 YY= 2.4722 ZZ= 1.7967 XY= 0.0000 XZ= -1.7052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7598 YYYY= -312.5110 ZZZZ= -90.7457 XXXY= 0.0000 XXXZ= -10.3601 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5127 ZZZY= 0.0000 XXYY= -110.9570 XXZZ= -72.9771 YYZZ= -69.1476 XXYZ= 0.0000 YYXZ= -3.5261 ZZXY= 0.0000 N-N= 2.317453518506D+02 E-N=-1.005885433694D+03 KE= 2.325119837564D+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 0.009041101 0.000001556 0.004127645 2 1 0.002577156 0.000001204 -0.009829245 3 6 -0.005849259 0.002108234 -0.004193459 4 1 0.003751610 0.008005144 -0.002747292 5 1 -0.000708620 0.001026909 0.009235945 6 6 -0.005843910 -0.002109652 -0.004194677 7 1 -0.000707392 -0.001028112 0.009239873 8 1 0.003753868 -0.008005280 -0.002745336 9 6 -0.009041112 0.000001362 -0.004127475 10 1 -0.002577266 0.000001266 0.009829141 11 6 0.005849295 0.002108679 0.004193133 12 1 -0.003751749 0.008004770 0.002747237 13 1 0.000708779 0.001026836 -0.009235548 14 6 0.005843968 -0.002109096 0.004194206 15 1 0.000707615 -0.001028242 -0.009239593 16 1 -0.003754084 -0.008005577 0.002745445 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829245 RMS 0.005242755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012595182 RMS 0.004209297 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071752 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413044 -0.000045 -0.277474 2 1 0 1.804729 -0.000126 -1.279502 3 6 0 0.978396 1.206412 0.256997 4 1 0 1.302182 2.125811 -0.198686 5 1 0 0.824386 1.278769 1.317686 6 6 0 0.977333 -1.206304 0.256624 7 1 0 0.823261 -1.278692 1.317295 8 1 0 1.300484 -2.125814 -0.199282 9 6 0 -1.413042 -0.000050 0.277477 10 1 0 -1.804712 -0.000133 1.279511 11 6 0 -0.978402 1.206408 -0.256998 12 1 0 -1.302185 2.125808 0.198686 13 1 0 -0.824401 1.278764 -1.317689 14 6 0 -0.977330 -1.206307 -0.256625 15 1 0 -0.823267 -1.278691 -1.317298 16 1 0 -1.300472 -2.125819 0.199282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389287 2.121177 0.000000 4 H 2.130203 2.437279 1.076002 0.000000 5 H 2.127538 3.056474 1.074251 1.801431 0.000000 6 C 1.389303 2.121116 2.412716 3.378731 2.706442 7 H 2.127456 3.056365 2.706297 3.757420 2.557461 8 H 2.130183 2.437148 3.378708 4.251626 3.757532 9 C 2.880057 3.574665 2.678609 3.481158 2.779118 10 H 3.574655 4.424547 3.201090 4.044441 2.923902 11 C 2.678612 3.201103 2.023178 2.459627 2.394767 12 H 3.481157 4.044448 2.459622 2.634509 2.547929 13 H 2.779129 2.923926 2.394775 2.547943 3.108649 14 C 2.677571 3.200157 3.147997 4.037641 3.449672 15 H 2.777995 2.922759 3.449657 4.166469 4.024736 16 H 3.479853 4.043223 4.037368 5.000855 4.166182 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076001 1.801490 0.000000 9 C 2.677568 2.777985 3.479856 0.000000 10 H 3.200144 2.922736 4.043216 1.075862 0.000000 11 C 3.147997 3.449654 4.037371 1.389287 2.121177 12 H 4.037639 4.166465 5.000856 2.130205 2.437282 13 H 3.449676 4.024738 4.166188 2.127538 3.056475 14 C 2.020924 2.392613 2.457076 1.389303 2.121116 15 H 2.392621 3.106789 2.545172 2.127455 3.056365 16 H 2.457070 2.545157 2.631317 2.130183 2.437149 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801431 0.000000 14 C 2.412715 3.378732 2.706440 0.000000 15 H 2.706293 3.757417 2.557455 1.074245 0.000000 16 H 3.378707 4.251628 3.757530 1.076000 1.801490 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 1.413044 -0.000058 -0.277474 2 1 0 1.804729 -0.000139 -1.279503 3 6 0 0.978396 1.206400 0.256997 4 1 0 1.302183 2.125799 -0.198686 5 1 0 0.824386 1.278756 1.317686 6 6 0 0.977333 -1.206316 0.256624 7 1 0 0.823261 -1.278705 1.317295 8 1 0 1.300483 -2.125827 -0.199283 9 6 0 -1.413042 -0.000062 0.277477 10 1 0 -1.804712 -0.000145 1.279511 11 6 0 -0.978401 1.206396 -0.256998 12 1 0 -1.302185 2.125797 0.198686 13 1 0 -0.824400 1.278752 -1.317689 14 6 0 -0.977331 -1.206318 -0.256625 15 1 0 -0.823268 -1.278703 -1.317298 16 1 0 -1.300473 -2.125831 0.199282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895176 4.0295724 2.4697283 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7024040008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554486567 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0088 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 0.008883707 0.000193029 0.004130856 2 1 0.002579795 0.000009299 -0.009829877 3 6 -0.005705264 0.002014163 -0.004249264 4 1 0.003707888 0.008004531 -0.002771518 5 1 -0.000797067 0.001010879 0.009218025 6 6 -0.005976520 -0.002193637 -0.004167306 7 1 -0.000700863 -0.001030990 0.009243809 8 1 0.003758980 -0.008007272 -0.002736771 9 6 -0.008883729 0.000192836 -0.004130684 10 1 -0.002579908 0.000009361 0.009829776 11 6 0.005705308 0.002014617 0.004248934 12 1 -0.003708027 0.008004158 0.002771465 13 1 0.000797223 0.001010806 -0.009217628 14 6 0.005976588 -0.002193092 0.004166830 15 1 0.000701084 -0.001031120 -0.009243529 16 1 -0.003759197 -0.008007570 0.002736882 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829877 RMS 0.005231015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012678711 RMS 0.004201373 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071752 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413044 0.000035 -0.277474 2 1 0 1.804729 0.000076 -1.279502 3 6 0 0.977320 1.206316 0.256604 4 1 0 1.300526 2.125810 -0.199297 5 1 0 0.823316 1.278725 1.317290 6 6 0 0.978409 -1.206400 0.257017 7 1 0 0.824331 -1.278736 1.317691 8 1 0 1.302140 -2.125815 -0.198671 9 6 0 -1.413042 0.000030 0.277477 10 1 0 -1.804712 0.000069 1.279511 11 6 0 -0.977326 1.206312 -0.256605 12 1 0 -1.300529 2.125807 0.199297 13 1 0 -0.823331 1.278720 -1.317293 14 6 0 -0.978406 -1.206403 -0.257018 15 1 0 -0.824337 -1.278735 -1.317694 16 1 0 -1.302128 -2.125820 0.198671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389319 2.121142 0.000000 4 H 2.130186 2.437172 1.076002 0.000000 5 H 2.127463 3.056378 1.074251 1.801478 0.000000 6 C 1.389271 2.121151 2.412716 3.378700 2.706304 7 H 2.127531 3.056461 2.706435 3.757519 2.557461 8 H 2.130200 2.437254 3.378739 4.251626 3.757433 9 C 2.880057 3.574665 2.677571 3.479900 2.778051 10 H 3.574655 4.424547 3.200168 4.043285 2.922828 11 C 2.677574 3.200180 2.020897 2.457107 2.392635 12 H 3.479899 4.043292 2.457101 2.631419 2.545226 13 H 2.778063 2.922851 2.392643 2.545240 3.106844 14 C 2.678608 3.201079 3.147997 4.037389 3.449712 15 H 2.779061 2.923834 3.449617 4.166147 4.024736 16 H 3.481111 4.044378 4.037620 5.000855 4.166504 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076001 1.801443 0.000000 9 C 2.678606 2.779051 3.481113 0.000000 10 H 3.201066 2.923810 4.044371 1.075862 0.000000 11 C 3.147997 3.449614 4.037622 1.389319 2.121142 12 H 4.037388 4.166143 5.000856 2.130188 2.437176 13 H 3.449717 4.024738 4.166510 2.127463 3.056379 14 C 2.023204 2.394744 2.459596 1.389272 2.121151 15 H 2.394752 3.108594 2.547874 2.127530 3.056460 16 H 2.459591 2.547859 2.634406 2.130200 2.437255 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 2.412715 3.378700 2.706302 0.000000 15 H 2.706431 3.757517 2.557455 1.074245 0.000000 16 H 3.378739 4.251628 3.757431 1.076000 1.801444 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 1.413044 0.000047 -0.277474 2 1 0 1.804729 0.000088 -1.279503 3 6 0 0.977321 1.206327 0.256604 4 1 0 1.300527 2.125822 -0.199298 5 1 0 0.823317 1.278737 1.317290 6 6 0 0.978408 -1.206388 0.257017 7 1 0 0.824330 -1.278724 1.317691 8 1 0 1.302140 -2.125804 -0.198671 9 6 0 -1.413042 0.000043 0.277477 10 1 0 -1.804712 0.000082 1.279511 11 6 0 -0.977326 1.206324 -0.256605 12 1 0 -1.300528 2.125820 0.199297 13 1 0 -0.823331 1.278733 -1.317293 14 6 0 -0.978406 -1.206391 -0.257018 15 1 0 -0.824337 -1.278722 -1.317694 16 1 0 -1.302129 -2.125808 0.198671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895176 4.0295724 2.4697283 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7024040168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554486619 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 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 0.008883674 -0.000190083 0.004130906 2 1 0.002579796 -0.000006867 -0.009829888 3 6 -0.005981855 0.002192199 -0.004166096 4 1 0.003756733 0.008007177 -0.002738740 5 1 -0.000702092 0.001029801 0.009239892 6 6 -0.005699912 -0.002015506 -0.004250496 7 1 -0.000795832 -0.001012078 0.009221917 8 1 0.003710135 -0.008004641 -0.002769549 9 6 -0.008883696 -0.000190278 -0.004130734 10 1 -0.002579909 -0.000006806 0.009829787 11 6 0.005981901 0.002192657 0.004165764 12 1 -0.003756873 0.008006804 0.002738686 13 1 0.000702249 0.001029727 -0.009239495 14 6 0.005699980 -0.002014962 0.004250022 15 1 0.000796051 -0.001012207 -0.009221638 16 1 -0.003710351 -0.008004938 0.002769660 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829888 RMS 0.005231016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012675427 RMS 0.004201360 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 --- -0.02505 0.00811 0.01312 0.01745 0.02296 Eigenvalues --- 0.02360 0.03457 0.04456 0.05990 0.06145 Eigenvalues --- 0.06167 0.06282 0.07007 0.07074 0.07254 Eigenvalues --- 0.07732 0.07983 0.07990 0.08446 0.08701 Eigenvalues --- 0.09235 0.09672 0.11491 0.14542 0.14739 Eigenvalues --- 0.15104 0.16959 0.22074 0.36482 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36499 0.36698 Eigenvalues --- 0.36699 0.36699 0.36700 0.43190 0.45852 Eigenvalues --- 0.47442 0.47538 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 0.61117 -0.60463 0.11262 0.11262 -0.10950 A25 D32 D1 D42 D11 1 -0.10950 -0.09451 -0.09451 -0.09317 -0.09317 RFO step: Lambda0=4.452550885D-07 Lambda=-4.20707622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669991 RMS(Int)= 0.00012913 Iteration 2 RMS(Cart)= 0.00008183 RMS(Int)= 0.00005246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02737 0.02737 2.06045 R2 2.62540 0.01259 0.00000 0.02583 0.02582 2.65123 R3 2.62537 0.01260 0.00000 0.02660 0.02660 2.65197 R4 2.03335 0.00914 0.00000 0.02475 0.02475 2.05809 R5 2.03004 0.00928 0.00000 0.02498 0.02498 2.05502 R6 3.81860 0.00276 0.00000 0.00640 0.00640 3.82500 R7 2.03003 0.00929 0.00000 0.02503 0.02503 2.05506 R8 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 R9 3.81865 0.00277 0.00000 0.00015 0.00014 3.81878 R10 2.03308 0.01010 0.00000 0.02737 0.02737 2.06045 R11 2.62540 0.01259 0.00000 0.02583 0.02582 2.65123 R12 2.62537 0.01260 0.00000 0.02660 0.02660 2.65197 R13 2.03335 0.00914 0.00000 0.02474 0.02474 2.05809 R14 2.03004 0.00928 0.00000 0.02498 0.02498 2.05502 R15 2.03003 0.00929 0.00000 0.02503 0.02503 2.05506 R16 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 A1 2.06261 -0.00024 0.00000 -0.00578 -0.00588 2.05673 A2 2.06259 -0.00023 0.00000 -0.00576 -0.00585 2.05674 A3 2.10363 0.00014 0.00000 0.00279 0.00263 2.10625 A4 2.07706 0.00003 0.00000 0.00109 0.00098 2.07804 A5 2.07501 -0.00031 0.00000 -0.00455 -0.00459 2.07043 A6 1.77755 0.00060 0.00000 0.01000 0.00994 1.78750 A7 1.98644 -0.00041 0.00000 -0.00759 -0.00762 1.97881 A8 1.75503 0.00087 0.00000 0.01007 0.01004 1.76507 A9 1.68317 -0.00028 0.00000 -0.00099 -0.00096 1.68221 A10 2.07503 -0.00031 0.00000 -0.00502 -0.00507 2.06997 A11 2.07708 0.00003 0.00000 0.00075 0.00060 2.07768 A12 1.77754 0.00059 0.00000 0.01114 0.01107 1.78861 A13 1.98647 -0.00041 0.00000 -0.00794 -0.00799 1.97848 A14 1.68312 -0.00028 0.00000 0.00002 0.00005 1.68317 A15 1.75497 0.00087 0.00000 0.00999 0.00997 1.76494 A16 2.06261 -0.00024 0.00000 -0.00578 -0.00588 2.05673 A17 2.06259 -0.00023 0.00000 -0.00576 -0.00585 2.05674 A18 2.10362 0.00014 0.00000 0.00279 0.00263 2.10625 A19 1.77755 0.00060 0.00000 0.01000 0.00995 1.78750 A20 1.75502 0.00087 0.00000 0.01007 0.01004 1.76506 A21 1.68318 -0.00028 0.00000 -0.00100 -0.00096 1.68222 A22 2.07706 0.00003 0.00000 0.00109 0.00097 2.07804 A23 2.07501 -0.00031 0.00000 -0.00455 -0.00459 2.07042 A24 1.98643 -0.00041 0.00000 -0.00759 -0.00762 1.97881 A25 1.77753 0.00059 0.00000 0.01114 0.01108 1.78861 A26 1.68313 -0.00028 0.00000 0.00001 0.00005 1.68318 A27 1.75496 0.00087 0.00000 0.00999 0.00998 1.76494 A28 2.07503 -0.00031 0.00000 -0.00502 -0.00506 2.06997 A29 2.07708 0.00003 0.00000 0.00075 0.00060 2.07768 A30 1.98647 -0.00041 0.00000 -0.00794 -0.00799 1.97848 D1 -0.31507 -0.00130 0.00000 -0.02566 -0.02565 -0.34072 D2 -2.87084 0.00009 0.00000 -0.00293 -0.00295 -2.87380 D3 1.59237 0.00016 0.00000 -0.00634 -0.00633 1.58605 D4 -3.10225 -0.00023 0.00000 0.00306 0.00306 -3.09919 D5 0.62517 0.00116 0.00000 0.02579 0.02576 0.65092 D6 -1.19480 0.00123 0.00000 0.02238 0.02238 -1.17242 D7 2.87091 -0.00009 0.00000 0.00184 0.00186 2.87277 D8 0.31500 0.00130 0.00000 0.02683 0.02681 0.34181 D9 -1.59237 -0.00016 0.00000 0.00700 0.00697 -1.58540 D10 -0.62509 -0.00116 0.00000 -0.02688 -0.02685 -0.65195 D11 3.10218 0.00023 0.00000 -0.00189 -0.00191 3.10027 D12 1.19481 -0.00124 0.00000 -0.02172 -0.02175 1.17307 D13 0.95901 -0.00064 0.00000 -0.01160 -0.01168 0.94733 D14 3.10391 -0.00007 0.00000 -0.00311 -0.00312 3.10079 D15 -1.15915 -0.00038 0.00000 -0.00910 -0.00914 -1.16829 D16 3.10391 -0.00007 0.00000 -0.00311 -0.00312 3.10079 D17 -1.03438 0.00050 0.00000 0.00538 0.00544 -1.02893 D18 0.98575 0.00019 0.00000 -0.00060 -0.00058 0.98517 D19 -1.15915 -0.00038 0.00000 -0.00910 -0.00914 -1.16829 D20 0.98575 0.00019 0.00000 -0.00060 -0.00058 0.98517 D21 3.00587 -0.00012 0.00000 -0.00659 -0.00660 2.99928 D22 -0.95906 0.00064 0.00000 0.01158 0.01165 -0.94741 D23 1.15911 0.00038 0.00000 0.00919 0.00923 1.16833 D24 -3.10395 0.00007 0.00000 0.00309 0.00309 -3.10086 D25 1.15911 0.00038 0.00000 0.00919 0.00922 1.16833 D26 -3.00592 0.00012 0.00000 0.00679 0.00680 -2.99911 D27 -0.98578 -0.00019 0.00000 0.00070 0.00067 -0.98512 D28 -3.10395 0.00007 0.00000 0.00309 0.00309 -3.10086 D29 -0.98578 -0.00019 0.00000 0.00070 0.00067 -0.98512 D30 1.03435 -0.00050 0.00000 -0.00540 -0.00547 1.02888 D31 1.59236 0.00016 0.00000 -0.00633 -0.00632 1.58604 D32 -0.31508 -0.00130 0.00000 -0.02566 -0.02565 -0.34073 D33 -2.87085 0.00009 0.00000 -0.00292 -0.00295 -2.87380 D34 -1.19481 0.00124 0.00000 0.02238 0.02239 -1.17242 D35 -3.10225 -0.00023 0.00000 0.00306 0.00306 -3.09919 D36 0.62517 0.00116 0.00000 0.02579 0.02576 0.65092 D37 -1.59235 -0.00016 0.00000 0.00700 0.00696 -1.58539 D38 2.87092 -0.00009 0.00000 0.00183 0.00186 2.87278 D39 0.31501 0.00130 0.00000 0.02683 0.02680 0.34181 D40 1.19482 -0.00124 0.00000 -0.02172 -0.02175 1.17307 D41 -0.62509 -0.00116 0.00000 -0.02688 -0.02685 -0.65195 D42 3.10218 0.00023 0.00000 -0.00189 -0.00191 3.10027 Item Value Threshold Converged? Maximum Force 0.012595 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.044986 0.001800 NO RMS Displacement 0.016669 0.001200 NO Predicted change in Energy=-2.143836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428439 0.000027 -0.275672 2 1 0 1.819927 0.000005 -1.293311 3 6 0 0.979726 1.219332 0.253735 4 1 0 1.315094 2.149616 -0.202588 5 1 0 0.826508 1.296169 1.327614 6 6 0 0.978123 -1.219298 0.253376 7 1 0 0.825879 -1.296218 1.327404 8 1 0 1.313386 -2.149621 -0.202953 9 6 0 -1.428437 0.000022 0.275674 10 1 0 -1.819916 -0.000002 1.293316 11 6 0 -0.979731 1.219328 -0.253735 12 1 0 -1.315099 2.149612 0.202588 13 1 0 -0.826518 1.296164 -1.327615 14 6 0 -0.978120 -1.219301 -0.253377 15 1 0 -0.825880 -1.296218 -1.327406 16 1 0 -1.313376 -2.149626 0.202953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090345 0.000000 3 C 1.402968 2.141505 0.000000 4 H 2.153816 2.462795 1.089096 0.000000 5 H 2.147750 3.088069 1.087472 1.818957 0.000000 6 C 1.403363 2.141862 2.438630 3.416289 2.739443 7 H 2.147832 3.088118 2.739421 3.801839 2.592387 8 H 2.153952 2.462997 3.416099 4.299237 3.801730 9 C 2.909591 3.607434 2.699342 3.518019 2.805593 10 H 3.607427 4.465321 3.225756 4.084957 2.946997 11 C 2.699344 3.225763 2.024104 2.476747 2.401888 12 H 3.518017 4.084961 2.476743 2.661218 2.565254 13 H 2.805599 2.947011 2.401892 2.565262 3.127736 14 C 2.697921 3.224474 3.168162 4.075660 3.476176 15 H 2.805058 2.946464 3.476811 4.209841 4.062017 16 H 3.516765 4.083786 4.075631 5.055373 4.209212 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.089100 1.818778 0.000000 9 C 2.697920 2.805052 3.516766 0.000000 10 H 3.224466 2.946450 4.083781 1.090345 0.000000 11 C 3.168162 3.476809 4.075633 1.402968 2.141505 12 H 4.075659 4.209838 5.055373 2.153816 2.462796 13 H 3.476178 4.062018 4.209215 2.147749 3.088069 14 C 2.020813 2.399832 2.473669 1.403363 2.141861 15 H 2.399837 3.126711 2.563035 2.147831 3.088118 16 H 2.473666 2.563027 2.657939 2.153952 2.462998 11 12 13 14 15 11 C 0.000000 12 H 1.089096 0.000000 13 H 1.087472 1.818957 0.000000 14 C 2.438629 3.416289 2.739441 0.000000 15 H 2.739418 3.801837 2.592383 1.087489 0.000000 16 H 3.416099 4.299238 3.801728 1.089100 1.818778 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 1.429272 0.000013 -0.271319 2 1 0 1.823858 -0.000010 -1.287760 3 6 0 0.978950 1.219319 0.256718 4 1 0 1.315709 2.149602 -0.198581 5 1 0 0.822461 1.296156 1.330125 6 6 0 0.977345 -1.219311 0.256355 7 1 0 0.821829 -1.296231 1.329914 8 1 0 1.313995 -2.149635 -0.198951 9 6 0 -1.429271 0.000012 0.271320 10 1 0 -1.823848 -0.000010 1.287766 11 6 0 -0.978951 1.219318 -0.256719 12 1 0 -1.315707 2.149602 0.198581 13 1 0 -0.822468 1.296154 -1.330127 14 6 0 -0.977345 -1.219311 -0.256355 15 1 0 -0.821834 -1.296229 -1.329916 16 1 0 -1.313992 -2.149635 0.198950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5001155 3.9821609 2.4281273 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6732607957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001517 0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556660191 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003311288 0.000161740 0.001510473 2 1 -0.000602108 -0.000005114 -0.000253064 3 6 -0.002440128 -0.000590784 -0.001486897 4 1 0.000799711 -0.000248837 0.000392289 5 1 0.000655643 0.000134037 0.000151444 6 6 -0.002869362 0.000440360 -0.001493175 7 1 0.000728678 -0.000137038 0.000176296 8 1 0.000850783 0.000245631 0.000411154 9 6 -0.003311214 0.000161633 -0.001510340 10 1 0.000601926 -0.000005105 0.000252966 11 6 0.002440182 -0.000590617 0.001486788 12 1 -0.000799836 -0.000248878 -0.000392272 13 1 -0.000655496 0.000134045 -0.000151381 14 6 0.002869362 0.000440424 0.001493124 15 1 -0.000728534 -0.000137118 -0.000176230 16 1 -0.000850895 0.000245621 -0.000411176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311288 RMS 0.001220129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913335 RMS 0.000367505 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02492 0.00177 0.00811 0.01690 0.02305 Eigenvalues --- 0.02363 0.03453 0.04396 0.05911 0.06032 Eigenvalues --- 0.06198 0.06328 0.06886 0.06978 0.07165 Eigenvalues --- 0.07703 0.08015 0.08026 0.08184 0.08768 Eigenvalues --- 0.09319 0.09530 0.11577 0.14573 0.14619 Eigenvalues --- 0.14980 0.17047 0.22082 0.36482 0.36482 Eigenvalues --- 0.36482 0.36486 0.36499 0.36616 0.36698 Eigenvalues --- 0.36699 0.36700 0.37124 0.43269 0.45921 Eigenvalues --- 0.47442 0.48157 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 A6 1 0.62214 -0.59653 -0.11251 -0.11251 0.10813 A19 D39 D8 D35 D4 1 0.10813 -0.09763 -0.09762 -0.09106 -0.09106 RFO step: Lambda0=2.662363654D-06 Lambda=-1.65539628D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.02187503 RMS(Int)= 0.00152942 Iteration 2 RMS(Cart)= 0.00113476 RMS(Int)= 0.00117262 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00117262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06045 0.00003 0.00000 0.00213 0.00213 2.06258 R2 2.65123 -0.00044 0.00000 0.00539 0.00541 2.65664 R3 2.65197 -0.00026 0.00000 0.00433 0.00431 2.65628 R4 2.05809 -0.00013 0.00000 0.00142 0.00142 2.05952 R5 2.05502 0.00006 0.00000 0.00289 0.00289 2.05791 R6 3.82500 0.00023 0.00000 -0.19261 -0.19260 3.63240 R7 2.05506 0.00008 0.00000 0.00292 0.00292 2.05798 R8 2.05810 -0.00012 0.00000 0.00149 0.00149 2.05959 R9 3.81878 0.00004 0.00000 -0.16329 -0.16330 3.65548 R10 2.06045 0.00003 0.00000 0.00212 0.00212 2.06258 R11 2.65123 -0.00044 0.00000 0.00539 0.00541 2.65664 R12 2.65197 -0.00026 0.00000 0.00433 0.00431 2.65628 R13 2.05809 -0.00013 0.00000 0.00142 0.00142 2.05952 R14 2.05502 0.00006 0.00000 0.00289 0.00289 2.05791 R15 2.05506 0.00008 0.00000 0.00292 0.00292 2.05798 R16 2.05810 -0.00012 0.00000 0.00149 0.00149 2.05959 A1 2.05673 0.00011 0.00000 -0.00864 -0.01040 2.04634 A2 2.05674 0.00009 0.00000 -0.00869 -0.01047 2.04627 A3 2.10625 -0.00042 0.00000 -0.02318 -0.02657 2.07968 A4 2.07804 -0.00044 0.00000 -0.02396 -0.02610 2.05194 A5 2.07043 -0.00007 0.00000 -0.01776 -0.02067 2.04976 A6 1.78750 0.00037 0.00000 0.04823 0.04886 1.83636 A7 1.97881 -0.00009 0.00000 -0.02469 -0.02677 1.95204 A8 1.76507 0.00059 0.00000 0.03260 0.03263 1.79770 A9 1.68221 0.00010 0.00000 0.03299 0.03324 1.71545 A10 2.06997 -0.00011 0.00000 -0.01724 -0.01992 2.05005 A11 2.07768 -0.00045 0.00000 -0.02316 -0.02512 2.05256 A12 1.78861 0.00038 0.00000 0.04300 0.04357 1.83218 A13 1.97848 -0.00010 0.00000 -0.02440 -0.02647 1.95201 A14 1.68317 0.00016 0.00000 0.03251 0.03279 1.71596 A15 1.76494 0.00059 0.00000 0.03539 0.03536 1.80030 A16 2.05673 0.00011 0.00000 -0.00864 -0.01039 2.04634 A17 2.05674 0.00009 0.00000 -0.00868 -0.01047 2.04627 A18 2.10625 -0.00042 0.00000 -0.02317 -0.02657 2.07968 A19 1.78750 0.00037 0.00000 0.04824 0.04886 1.83636 A20 1.76506 0.00059 0.00000 0.03260 0.03263 1.79770 A21 1.68222 0.00010 0.00000 0.03299 0.03323 1.71544 A22 2.07804 -0.00044 0.00000 -0.02396 -0.02610 2.05194 A23 2.07042 -0.00007 0.00000 -0.01776 -0.02067 2.04976 A24 1.97881 -0.00009 0.00000 -0.02468 -0.02677 1.95204 A25 1.78861 0.00038 0.00000 0.04301 0.04357 1.83218 A26 1.68318 0.00016 0.00000 0.03250 0.03278 1.71596 A27 1.76494 0.00059 0.00000 0.03539 0.03537 1.80030 A28 2.06997 -0.00010 0.00000 -0.01724 -0.01992 2.05005 A29 2.07768 -0.00045 0.00000 -0.02316 -0.02512 2.05256 A30 1.97848 -0.00010 0.00000 -0.02440 -0.02647 1.95201 D1 -0.34072 -0.00083 0.00000 -0.10285 -0.10184 -0.44256 D2 -2.87380 0.00027 0.00000 0.02198 0.02134 -2.85245 D3 1.58605 -0.00005 0.00000 -0.04091 -0.04085 1.54520 D4 -3.09919 -0.00022 0.00000 0.01605 0.01647 -3.08272 D5 0.65092 0.00088 0.00000 0.14088 0.13965 0.79057 D6 -1.17242 0.00056 0.00000 0.07799 0.07746 -1.09496 D7 2.87277 -0.00031 0.00000 -0.02197 -0.02136 2.85141 D8 0.34181 0.00087 0.00000 0.09945 0.09850 0.44031 D9 -1.58540 0.00009 0.00000 0.03728 0.03726 -1.54814 D10 -0.65195 -0.00091 0.00000 -0.14086 -0.13965 -0.79160 D11 3.10027 0.00026 0.00000 -0.01944 -0.01979 3.08049 D12 1.17307 -0.00052 0.00000 -0.08162 -0.08102 1.09204 D13 0.94733 0.00015 0.00000 -0.01237 -0.01311 0.93422 D14 3.10079 0.00004 0.00000 -0.00736 -0.00740 3.09339 D15 -1.16829 0.00010 0.00000 -0.01706 -0.01779 -1.18608 D16 3.10079 0.00004 0.00000 -0.00736 -0.00740 3.09339 D17 -1.02893 -0.00007 0.00000 -0.00234 -0.00168 -1.03062 D18 0.98517 -0.00001 0.00000 -0.01205 -0.01208 0.97310 D19 -1.16829 0.00010 0.00000 -0.01706 -0.01779 -1.18608 D20 0.98517 -0.00001 0.00000 -0.01205 -0.01208 0.97310 D21 2.99928 0.00005 0.00000 -0.02175 -0.02247 2.97681 D22 -0.94741 -0.00014 0.00000 0.01472 0.01560 -0.93181 D23 1.16833 -0.00010 0.00000 0.01856 0.01927 1.18760 D24 -3.10086 -0.00003 0.00000 0.00967 0.00983 -3.09103 D25 1.16833 -0.00010 0.00000 0.01856 0.01927 1.18760 D26 -2.99911 -0.00006 0.00000 0.02239 0.02295 -2.97617 D27 -0.98512 0.00001 0.00000 0.01350 0.01350 -0.97161 D28 -3.10086 -0.00003 0.00000 0.00967 0.00983 -3.09103 D29 -0.98512 0.00001 0.00000 0.01350 0.01351 -0.97161 D30 1.02888 0.00009 0.00000 0.00461 0.00406 1.03294 D31 1.58604 -0.00005 0.00000 -0.04089 -0.04083 1.54520 D32 -0.34073 -0.00083 0.00000 -0.10284 -0.10183 -0.44255 D33 -2.87380 0.00027 0.00000 0.02199 0.02135 -2.85245 D34 -1.17242 0.00056 0.00000 0.07800 0.07746 -1.09496 D35 -3.09919 -0.00022 0.00000 0.01605 0.01647 -3.08272 D36 0.65092 0.00088 0.00000 0.14088 0.13964 0.79057 D37 -1.58539 0.00008 0.00000 0.03726 0.03725 -1.54814 D38 2.87278 -0.00031 0.00000 -0.02198 -0.02137 2.85141 D39 0.34181 0.00087 0.00000 0.09944 0.09849 0.44030 D40 1.17307 -0.00052 0.00000 -0.08162 -0.08103 1.09204 D41 -0.65195 -0.00091 0.00000 -0.14086 -0.13965 -0.79159 D42 3.10027 0.00026 0.00000 -0.01944 -0.01978 3.08049 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.091927 0.001800 NO RMS Displacement 0.022180 0.001200 NO Predicted change in Energy=-8.475253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439982 0.000570 -0.262024 2 1 0 1.813119 0.001042 -1.287731 3 6 0 0.931082 1.211799 0.238287 4 1 0 1.298342 2.135815 -0.207903 5 1 0 0.816885 1.300485 1.317646 6 6 0 0.937156 -1.212597 0.239202 7 1 0 0.824207 -1.301626 1.318699 8 1 0 1.307016 -2.135477 -0.207287 9 6 0 -1.439981 0.000565 0.262025 10 1 0 -1.813123 0.001036 1.287730 11 6 0 -0.931085 1.211795 -0.238285 12 1 0 -1.298350 2.135810 0.207903 13 1 0 -0.816885 1.300482 -1.317645 14 6 0 -0.937151 -1.212600 -0.239201 15 1 0 -0.824198 -1.301628 -1.318698 16 1 0 -1.307010 -2.135481 0.207286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091470 0.000000 3 C 1.405833 2.138377 0.000000 4 H 2.140622 2.447097 1.089849 0.000000 5 H 2.138549 3.077179 1.089001 1.804682 0.000000 6 C 1.405644 2.138167 2.424404 3.397385 2.737351 7 H 2.138593 3.077072 2.737886 3.790952 2.602122 8 H 2.140882 2.447083 3.397664 4.271301 3.790975 9 C 2.927254 3.603388 2.662628 3.504074 2.810262 10 H 3.603392 4.447767 3.177725 4.058992 2.933668 11 C 2.662629 3.177722 1.922183 2.413520 2.341834 12 H 3.504076 4.058990 2.413521 2.629772 2.530517 13 H 2.810258 2.933660 2.341831 2.530512 3.100639 14 C 2.668907 3.183761 3.097741 4.026200 3.437443 15 H 2.817586 2.941658 3.438390 4.189875 4.051476 16 H 3.511258 4.066327 4.026699 5.020380 4.189236 6 7 8 9 10 6 C 0.000000 7 H 1.089036 0.000000 8 H 1.089888 1.804729 0.000000 9 C 2.668907 2.817589 3.511257 0.000000 10 H 3.183764 2.941666 4.066329 1.091469 0.000000 11 C 3.097741 3.438392 4.026697 1.405832 2.138376 12 H 4.026201 4.189878 5.020379 2.140621 2.447096 13 H 3.437440 4.051475 4.189232 2.138548 3.077178 14 C 1.934398 2.353160 2.426728 1.405643 2.138166 15 H 2.353157 3.110162 2.544133 2.138593 3.077072 16 H 2.426729 2.544138 2.646697 2.140881 2.447083 11 12 13 14 15 11 C 0.000000 12 H 1.089849 0.000000 13 H 1.089001 1.804682 0.000000 14 C 2.424403 3.397383 2.737349 0.000000 15 H 2.737885 3.790951 2.602120 1.089036 0.000000 16 H 3.397663 4.271300 3.790973 1.089888 1.804729 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 1.443068 0.000616 -0.244460 2 1 0 1.828674 0.001086 -1.265545 3 6 0 0.928113 1.211847 0.249613 4 1 0 1.300786 2.135861 -0.192069 5 1 0 0.800774 1.300534 1.327501 6 6 0 0.934167 -1.212550 0.250602 7 1 0 0.808074 -1.301577 1.328643 8 1 0 1.309437 -2.135431 -0.191347 9 6 0 -1.443067 0.000621 0.244460 10 1 0 -1.828679 0.001094 1.265542 11 6 0 -0.928109 1.211850 -0.249613 12 1 0 -1.300780 2.135866 0.192067 13 1 0 -0.800765 1.300535 -1.327500 14 6 0 -0.934172 -1.212545 -0.250602 15 1 0 -0.808075 -1.301574 -1.328643 16 1 0 -1.309447 -2.135426 0.191346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674851 4.1176264 2.4825270 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6440390585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.005653 0.000001 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556475990 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0099 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 -0.003371851 -0.001081940 -0.006129319 2 1 0.000924055 0.000009836 0.000578550 3 6 0.000500823 0.005345916 0.004076468 4 1 -0.000318891 0.000774943 -0.000111856 5 1 -0.000020149 0.000055267 0.000401077 6 6 0.001917581 -0.004342340 0.003669712 7 1 -0.000607170 -0.000018434 0.000247122 8 1 -0.000605422 -0.000743250 -0.000271615 9 6 0.003371143 -0.001081824 0.006129377 10 1 -0.000924012 0.000009815 -0.000578277 11 6 -0.000500418 0.005346387 -0.004076710 12 1 0.000318934 0.000775063 0.000111914 13 1 0.000019975 0.000055277 -0.000401072 14 6 -0.001917015 -0.004343127 -0.003669949 15 1 0.000606978 -0.000018319 -0.000247136 16 1 0.000605440 -0.000743270 0.000271714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006129377 RMS 0.002372150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006014685 RMS 0.001365516 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02407 0.00796 0.00815 0.01686 0.02342 Eigenvalues --- 0.02485 0.03509 0.04180 0.05681 0.05696 Eigenvalues --- 0.06281 0.06377 0.06812 0.07019 0.07485 Eigenvalues --- 0.07588 0.08200 0.08218 0.08246 0.09113 Eigenvalues --- 0.09550 0.09619 0.11994 0.13984 0.14339 Eigenvalues --- 0.15293 0.17178 0.22126 0.36482 0.36482 Eigenvalues --- 0.36482 0.36492 0.36499 0.36616 0.36698 Eigenvalues --- 0.36699 0.36700 0.37095 0.43388 0.45870 Eigenvalues --- 0.47442 0.48077 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 0.61430 -0.61189 0.11067 0.11067 -0.11027 A25 D39 D8 D42 D11 1 -0.11027 -0.08617 -0.08617 -0.08559 -0.08559 RFO step: Lambda0=4.998746529D-06 Lambda=-1.02394113D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01115084 RMS(Int)= 0.00032798 Iteration 2 RMS(Cart)= 0.00025762 RMS(Int)= 0.00026884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 -0.00024 0.00000 -0.00137 -0.00137 2.06121 R2 2.65664 0.00601 0.00000 0.00374 0.00376 2.66040 R3 2.65628 0.00480 0.00000 0.00399 0.00398 2.66027 R4 2.05952 0.00059 0.00000 0.00003 0.00003 2.05955 R5 2.05791 0.00041 0.00000 -0.00069 -0.00069 2.05722 R6 3.63240 -0.00040 0.00000 0.08239 0.08239 3.71479 R7 2.05798 0.00032 0.00000 -0.00078 -0.00078 2.05720 R8 2.05959 0.00053 0.00000 -0.00006 -0.00006 2.05953 R9 3.65548 -0.00051 0.00000 0.06193 0.06192 3.71740 R10 2.06258 -0.00024 0.00000 -0.00137 -0.00137 2.06121 R11 2.65664 0.00601 0.00000 0.00375 0.00376 2.66040 R12 2.65628 0.00481 0.00000 0.00399 0.00398 2.66026 R13 2.05952 0.00059 0.00000 0.00003 0.00003 2.05955 R14 2.05791 0.00041 0.00000 -0.00069 -0.00069 2.05722 R15 2.05798 0.00032 0.00000 -0.00078 -0.00078 2.05720 R16 2.05959 0.00053 0.00000 -0.00006 -0.00006 2.05953 A1 2.04634 -0.00041 0.00000 0.00567 0.00520 2.05154 A2 2.04627 -0.00039 0.00000 0.00570 0.00523 2.05150 A3 2.07968 0.00160 0.00000 0.01648 0.01553 2.09521 A4 2.05194 0.00100 0.00000 0.01331 0.01288 2.06481 A5 2.04976 -0.00021 0.00000 0.01013 0.00953 2.05928 A6 1.83636 -0.00131 0.00000 -0.02659 -0.02636 1.81000 A7 1.95204 -0.00025 0.00000 0.01084 0.01051 1.96255 A8 1.79770 -0.00041 0.00000 -0.01218 -0.01219 1.78550 A9 1.71545 0.00098 0.00000 -0.01004 -0.00998 1.70547 A10 2.05005 -0.00002 0.00000 0.01007 0.00950 2.05955 A11 2.05256 0.00099 0.00000 0.01275 0.01236 2.06492 A12 1.83218 -0.00106 0.00000 -0.02270 -0.02251 1.80967 A13 1.95201 -0.00011 0.00000 0.01100 0.01064 1.96266 A14 1.71596 0.00045 0.00000 -0.01102 -0.01093 1.70503 A15 1.80030 -0.00061 0.00000 -0.01475 -0.01478 1.78553 A16 2.04634 -0.00041 0.00000 0.00567 0.00520 2.05154 A17 2.04627 -0.00039 0.00000 0.00570 0.00522 2.05150 A18 2.07968 0.00160 0.00000 0.01648 0.01553 2.09521 A19 1.83636 -0.00131 0.00000 -0.02659 -0.02636 1.81000 A20 1.79770 -0.00041 0.00000 -0.01218 -0.01220 1.78550 A21 1.71544 0.00098 0.00000 -0.01004 -0.00998 1.70547 A22 2.05194 0.00100 0.00000 0.01331 0.01288 2.06481 A23 2.04976 -0.00021 0.00000 0.01013 0.00953 2.05928 A24 1.95204 -0.00025 0.00000 0.01084 0.01051 1.96255 A25 1.83218 -0.00106 0.00000 -0.02270 -0.02251 1.80967 A26 1.71596 0.00045 0.00000 -0.01102 -0.01093 1.70503 A27 1.80030 -0.00061 0.00000 -0.01475 -0.01478 1.78552 A28 2.05005 -0.00002 0.00000 0.01006 0.00950 2.05955 A29 2.05256 0.00099 0.00000 0.01275 0.01236 2.06492 A30 1.95201 -0.00011 0.00000 0.01100 0.01065 1.96266 D1 -0.44256 0.00087 0.00000 0.04665 0.04684 -0.39572 D2 -2.85245 0.00024 0.00000 -0.00435 -0.00444 -2.85689 D3 1.54520 -0.00001 0.00000 0.02012 0.02013 1.56533 D4 -3.08272 -0.00067 0.00000 -0.01326 -0.01323 -3.09595 D5 0.79057 -0.00130 0.00000 -0.06426 -0.06450 0.72607 D6 -1.09496 -0.00155 0.00000 -0.03978 -0.03993 -1.13489 D7 2.85141 0.00004 0.00000 0.00540 0.00550 2.85691 D8 0.44031 -0.00107 0.00000 -0.04516 -0.04534 0.39497 D9 -1.54814 -0.00009 0.00000 -0.01781 -0.01780 -1.56594 D10 -0.79160 0.00158 0.00000 0.06530 0.06556 -0.72603 D11 3.08049 0.00046 0.00000 0.01474 0.01472 3.09521 D12 1.09204 0.00144 0.00000 0.04209 0.04225 1.13430 D13 0.93422 -0.00063 0.00000 0.00638 0.00614 0.94036 D14 3.09339 -0.00030 0.00000 0.00340 0.00338 3.09677 D15 -1.18608 -0.00035 0.00000 0.00841 0.00820 -1.17788 D16 3.09339 -0.00030 0.00000 0.00340 0.00338 3.09677 D17 -1.03062 0.00004 0.00000 0.00042 0.00061 -1.03001 D18 0.97310 -0.00002 0.00000 0.00543 0.00544 0.97853 D19 -1.18608 -0.00035 0.00000 0.00841 0.00820 -1.17788 D20 0.97310 -0.00002 0.00000 0.00543 0.00544 0.97854 D21 2.97681 -0.00008 0.00000 0.01044 0.01026 2.98708 D22 -0.93181 0.00056 0.00000 -0.00799 -0.00771 -0.93952 D23 1.18760 0.00036 0.00000 -0.00908 -0.00887 1.17873 D24 -3.09103 0.00022 0.00000 -0.00496 -0.00490 -3.09593 D25 1.18760 0.00036 0.00000 -0.00908 -0.00887 1.17873 D26 -2.97617 0.00016 0.00000 -0.01017 -0.01004 -2.98620 D27 -0.97161 0.00003 0.00000 -0.00605 -0.00606 -0.97768 D28 -3.09103 0.00022 0.00000 -0.00496 -0.00490 -3.09593 D29 -0.97161 0.00003 0.00000 -0.00605 -0.00606 -0.97768 D30 1.03294 -0.00011 0.00000 -0.00193 -0.00209 1.03085 D31 1.54520 -0.00001 0.00000 0.02012 0.02013 1.56533 D32 -0.44255 0.00087 0.00000 0.04664 0.04683 -0.39572 D33 -2.85245 0.00024 0.00000 -0.00435 -0.00444 -2.85689 D34 -1.09496 -0.00155 0.00000 -0.03978 -0.03993 -1.13490 D35 -3.08272 -0.00067 0.00000 -0.01326 -0.01323 -3.09595 D36 0.79057 -0.00130 0.00000 -0.06425 -0.06450 0.72606 D37 -1.54814 -0.00009 0.00000 -0.01780 -0.01780 -1.56594 D38 2.85141 0.00004 0.00000 0.00541 0.00551 2.85692 D39 0.44030 -0.00107 0.00000 -0.04515 -0.04533 0.39497 D40 1.09204 0.00144 0.00000 0.04209 0.04225 1.13430 D41 -0.79159 0.00158 0.00000 0.06530 0.06556 -0.72603 D42 3.08049 0.00046 0.00000 0.01474 0.01472 3.09521 Item Value Threshold Converged? Maximum Force 0.006015 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.038562 0.001800 NO RMS Displacement 0.011076 0.001200 NO Predicted change in Energy=-5.381174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429764 0.000122 -0.269745 2 1 0 1.812483 0.000281 -1.291142 3 6 0 0.951487 1.219441 0.246465 4 1 0 1.307788 2.146164 -0.203026 5 1 0 0.823282 1.302703 1.324314 6 6 0 0.952252 -1.219493 0.246284 7 1 0 0.823979 -1.303229 1.324074 8 1 0 1.308506 -2.145979 -0.203705 9 6 0 -1.429763 0.000117 0.269746 10 1 0 -1.812482 0.000275 1.291144 11 6 0 -0.951491 1.219438 -0.246465 12 1 0 -1.307794 2.146160 0.203026 13 1 0 -0.823286 1.302700 -1.324314 14 6 0 -0.952248 -1.219496 -0.246284 15 1 0 -0.823974 -1.303231 -1.324074 16 1 0 -1.308498 -2.145983 0.203705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090746 0.000000 3 C 1.407821 2.142872 0.000000 4 H 2.150541 2.458359 1.089866 0.000000 5 H 2.146057 3.084710 1.088636 1.810785 0.000000 6 C 1.407752 2.142785 2.438934 3.414079 2.745952 7 H 2.146150 3.084743 2.746154 3.803211 2.605932 8 H 2.150538 2.458240 3.414113 4.292143 3.803116 9 C 2.909973 3.598407 2.675377 3.510443 2.808034 10 H 3.598407 4.450683 3.196442 4.071052 2.940182 11 C 2.675378 3.196443 1.965784 2.442345 2.371518 12 H 3.510444 4.071053 2.442345 2.646913 2.551508 13 H 2.808034 2.940183 2.371518 2.551508 3.118720 14 C 2.676191 3.197393 3.132957 4.054294 3.461325 15 H 2.808856 2.941281 3.461608 4.207075 4.064271 16 H 3.511125 4.072045 4.054065 5.043105 4.206386 6 7 8 9 10 6 C 0.000000 7 H 1.088621 0.000000 8 H 1.089855 1.810830 0.000000 9 C 2.676190 2.808856 3.511125 0.000000 10 H 3.197392 2.941280 4.072044 1.090746 0.000000 11 C 3.132957 3.461608 4.054065 1.407821 2.142872 12 H 4.054294 4.207076 5.043105 2.150541 2.458359 13 H 3.461325 4.064271 4.206386 2.146057 3.084710 14 C 1.967166 2.372344 2.443602 1.407752 2.142785 15 H 2.372344 3.119044 2.552043 2.146150 3.084743 16 H 2.443601 2.552042 2.648527 2.150538 2.458241 11 12 13 14 15 11 C 0.000000 12 H 1.089866 0.000000 13 H 1.088636 1.810785 0.000000 14 C 2.438934 3.414079 2.745952 0.000000 15 H 2.746153 3.803211 2.605930 1.088621 0.000000 16 H 3.414112 4.292143 3.803115 1.089855 1.810830 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 1.431798 0.000106 -0.258731 2 1 0 1.822369 0.000264 -1.277152 3 6 0 0.949563 1.219426 0.253782 4 1 0 1.309315 2.146148 -0.192953 5 1 0 0.813064 1.302688 1.330613 6 6 0 0.950325 -1.219508 0.253607 7 1 0 0.813759 -1.303244 1.330378 8 1 0 1.310032 -2.145995 -0.193626 9 6 0 -1.431797 0.000106 0.258731 10 1 0 -1.822368 0.000264 1.277152 11 6 0 -0.949564 1.219425 -0.253782 12 1 0 -1.309315 2.146148 0.192952 13 1 0 -0.813065 1.302687 -1.330613 14 6 0 -0.950326 -1.219508 -0.253608 15 1 0 -0.813759 -1.303243 -1.330378 16 1 0 -1.310031 -2.145995 0.193626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105741 4.0735821 2.4580420 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6058760253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002778 -0.000001 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556978582 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141040 -0.000124211 -0.000482940 2 1 0.000054775 0.000002593 0.000122336 3 6 -0.000201649 -0.000158158 0.000305987 4 1 0.000154225 -0.000087144 -0.000044264 5 1 0.000084211 -0.000065734 0.000017011 6 6 -0.000036507 0.000272328 0.000280232 7 1 0.000052614 0.000076504 0.000011749 8 1 0.000139352 0.000083824 -0.000053148 9 6 0.000140834 -0.000124205 0.000482941 10 1 -0.000054783 0.000002595 -0.000122298 11 6 0.000201796 -0.000158052 -0.000306031 12 1 -0.000154258 -0.000087151 0.000044281 13 1 -0.000084219 -0.000065738 -0.000017002 14 6 0.000036666 0.000272202 -0.000280281 15 1 -0.000052628 0.000076512 -0.000011742 16 1 -0.000139388 0.000083835 0.000053169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482941 RMS 0.000168686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337602 RMS 0.000096447 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02444 0.00802 0.00827 0.01718 0.02323 Eigenvalues --- 0.02418 0.03471 0.04289 0.05821 0.05870 Eigenvalues --- 0.06269 0.06363 0.06897 0.06962 0.07380 Eigenvalues --- 0.07592 0.08068 0.08090 0.08177 0.08929 Eigenvalues --- 0.09481 0.09561 0.11792 0.14315 0.14680 Eigenvalues --- 0.15092 0.17118 0.22098 0.36482 0.36482 Eigenvalues --- 0.36482 0.36490 0.36499 0.36616 0.36698 Eigenvalues --- 0.36699 0.36700 0.37123 0.43293 0.45886 Eigenvalues --- 0.47442 0.48422 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 A6 1 0.61504 -0.60844 -0.11060 -0.11060 0.10958 A19 D39 D8 D42 D11 1 0.10958 -0.09033 -0.09033 -0.08848 -0.08848 RFO step: Lambda0=2.061751559D-07 Lambda=-8.17312881D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179555 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06121 -0.00010 0.00000 -0.00024 -0.00024 2.06097 R2 2.66040 -0.00021 0.00000 -0.00111 -0.00111 2.65928 R3 2.66027 -0.00034 0.00000 -0.00096 -0.00096 2.65931 R4 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R5 2.05722 0.00000 0.00000 -0.00003 -0.00003 2.05719 R6 3.71479 0.00004 0.00000 0.00732 0.00732 3.72211 R7 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05718 R8 2.05953 0.00000 0.00000 -0.00003 -0.00003 2.05950 R9 3.71740 0.00010 0.00000 0.00361 0.00361 3.72102 R10 2.06121 -0.00010 0.00000 -0.00024 -0.00024 2.06097 R11 2.66040 -0.00021 0.00000 -0.00111 -0.00111 2.65928 R12 2.66026 -0.00034 0.00000 -0.00096 -0.00096 2.65931 R13 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R14 2.05722 0.00000 0.00000 -0.00003 -0.00003 2.05719 R15 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05718 R16 2.05953 0.00000 0.00000 -0.00003 -0.00003 2.05950 A1 2.05154 0.00008 0.00000 0.00149 0.00148 2.05302 A2 2.05150 0.00009 0.00000 0.00151 0.00151 2.05301 A3 2.09521 -0.00015 0.00000 -0.00133 -0.00134 2.09388 A4 2.06481 -0.00016 0.00000 -0.00063 -0.00063 2.06419 A5 2.05928 0.00002 0.00000 0.00025 0.00025 2.05953 A6 1.81000 0.00000 0.00000 -0.00154 -0.00154 1.80846 A7 1.96255 0.00004 0.00000 0.00127 0.00127 1.96382 A8 1.78550 0.00009 0.00000 0.00057 0.00058 1.78608 A9 1.70547 0.00007 0.00000 -0.00027 -0.00027 1.70520 A10 2.05955 0.00003 0.00000 -0.00001 -0.00001 2.05954 A11 2.06492 -0.00016 0.00000 -0.00077 -0.00077 2.06415 A12 1.80967 0.00001 0.00000 -0.00095 -0.00095 1.80872 A13 1.96266 0.00005 0.00000 0.00114 0.00114 1.96380 A14 1.70503 0.00004 0.00000 0.00015 0.00015 1.70517 A15 1.78553 0.00009 0.00000 0.00037 0.00037 1.78590 A16 2.05154 0.00008 0.00000 0.00148 0.00148 2.05302 A17 2.05150 0.00009 0.00000 0.00151 0.00151 2.05301 A18 2.09521 -0.00015 0.00000 -0.00133 -0.00134 2.09388 A19 1.81000 0.00000 0.00000 -0.00154 -0.00154 1.80846 A20 1.78550 0.00009 0.00000 0.00058 0.00058 1.78608 A21 1.70547 0.00007 0.00000 -0.00027 -0.00027 1.70520 A22 2.06481 -0.00016 0.00000 -0.00063 -0.00063 2.06419 A23 2.05928 0.00002 0.00000 0.00025 0.00025 2.05953 A24 1.96255 0.00004 0.00000 0.00127 0.00127 1.96382 A25 1.80967 0.00001 0.00000 -0.00095 -0.00095 1.80872 A26 1.70503 0.00004 0.00000 0.00015 0.00015 1.70517 A27 1.78552 0.00009 0.00000 0.00037 0.00037 1.78590 A28 2.05955 0.00003 0.00000 -0.00001 -0.00001 2.05954 A29 2.06492 -0.00016 0.00000 -0.00077 -0.00077 2.06415 A30 1.96266 0.00005 0.00000 0.00114 0.00114 1.96380 D1 -0.39572 -0.00003 0.00000 0.00219 0.00219 -0.39353 D2 -2.85689 0.00010 0.00000 0.00035 0.00035 -2.85654 D3 1.56533 0.00001 0.00000 0.00154 0.00154 1.56688 D4 -3.09595 -0.00011 0.00000 -0.00229 -0.00229 -3.09824 D5 0.72607 0.00002 0.00000 -0.00412 -0.00412 0.72194 D6 -1.13489 -0.00008 0.00000 -0.00293 -0.00293 -1.13783 D7 2.85691 -0.00008 0.00000 -0.00052 -0.00052 2.85640 D8 0.39497 0.00002 0.00000 -0.00150 -0.00150 0.39347 D9 -1.56594 -0.00002 0.00000 -0.00094 -0.00094 -1.56688 D10 -0.72603 -0.00001 0.00000 0.00395 0.00395 -0.72208 D11 3.09521 0.00010 0.00000 0.00297 0.00297 3.09818 D12 1.13430 0.00006 0.00000 0.00353 0.00353 1.13783 D13 0.94036 0.00016 0.00000 0.00239 0.00239 0.94275 D14 3.09677 0.00002 0.00000 0.00129 0.00129 3.09806 D15 -1.17788 0.00011 0.00000 0.00269 0.00269 -1.17518 D16 3.09677 0.00002 0.00000 0.00129 0.00129 3.09806 D17 -1.03001 -0.00011 0.00000 0.00020 0.00019 -1.02981 D18 0.97853 -0.00002 0.00000 0.00160 0.00160 0.98013 D19 -1.17788 0.00011 0.00000 0.00269 0.00269 -1.17518 D20 0.97854 -0.00002 0.00000 0.00160 0.00160 0.98013 D21 2.98708 0.00007 0.00000 0.00300 0.00300 2.99008 D22 -0.93952 -0.00017 0.00000 -0.00302 -0.00302 -0.94255 D23 1.17873 -0.00012 0.00000 -0.00327 -0.00327 1.17546 D24 -3.09593 -0.00003 0.00000 -0.00193 -0.00193 -3.09786 D25 1.17873 -0.00012 0.00000 -0.00327 -0.00327 1.17546 D26 -2.98620 -0.00007 0.00000 -0.00352 -0.00352 -2.98972 D27 -0.97768 0.00002 0.00000 -0.00218 -0.00218 -0.97985 D28 -3.09593 -0.00003 0.00000 -0.00193 -0.00193 -3.09786 D29 -0.97768 0.00002 0.00000 -0.00218 -0.00218 -0.97985 D30 1.03085 0.00010 0.00000 -0.00083 -0.00083 1.03002 D31 1.56533 0.00001 0.00000 0.00154 0.00154 1.56687 D32 -0.39572 -0.00003 0.00000 0.00219 0.00219 -0.39353 D33 -2.85689 0.00010 0.00000 0.00035 0.00035 -2.85654 D34 -1.13490 -0.00008 0.00000 -0.00293 -0.00293 -1.13783 D35 -3.09595 -0.00011 0.00000 -0.00229 -0.00229 -3.09824 D36 0.72606 0.00002 0.00000 -0.00412 -0.00412 0.72194 D37 -1.56594 -0.00002 0.00000 -0.00094 -0.00094 -1.56688 D38 2.85692 -0.00008 0.00000 -0.00052 -0.00052 2.85640 D39 0.39497 0.00002 0.00000 -0.00150 -0.00150 0.39347 D40 1.13430 0.00006 0.00000 0.00353 0.00353 1.13783 D41 -0.72603 -0.00001 0.00000 0.00395 0.00395 -0.72208 D42 3.09521 0.00010 0.00000 0.00297 0.00297 3.09818 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.005451 0.001800 NO RMS Displacement 0.001796 0.001200 NO Predicted change in Energy=-3.981669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429843 0.000016 -0.271110 2 1 0 1.813560 0.000050 -1.291998 3 6 0 0.953346 1.218541 0.247014 4 1 0 1.310224 2.145182 -0.202140 5 1 0 0.824747 1.300192 1.324923 6 6 0 0.953099 -1.218504 0.246828 7 1 0 0.824607 -1.300344 1.324730 8 1 0 1.309767 -2.145121 -0.202529 9 6 0 -1.429842 0.000011 0.271111 10 1 0 -1.813559 0.000043 1.291999 11 6 0 -0.953350 1.218538 -0.247013 12 1 0 -1.310230 2.145178 0.202141 13 1 0 -0.824751 1.300189 -1.324923 14 6 0 -0.953094 -1.218507 -0.246828 15 1 0 -0.824603 -1.300346 -1.324730 16 1 0 -1.309759 -2.145126 0.202529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090619 0.000000 3 C 1.407233 2.143186 0.000000 4 H 2.149605 2.458197 1.089846 0.000000 5 H 2.145675 3.084866 1.088620 1.811524 0.000000 6 C 1.407244 2.143187 2.437045 3.412257 2.742734 7 H 2.145682 3.084853 2.742778 3.799843 2.600536 8 H 2.149590 2.458152 3.412235 4.290304 3.799807 9 C 2.910636 3.600413 2.676748 3.511935 2.807875 10 H 3.600412 4.453430 3.198827 4.073339 2.941450 11 C 2.676749 3.198828 1.969658 2.446313 2.374717 12 H 3.511935 4.073340 2.446313 2.651457 2.555928 13 H 2.807875 2.941451 2.374717 2.555929 3.121302 14 C 2.676523 3.198693 3.133304 4.054505 3.460486 15 H 2.807772 2.941429 3.460675 4.205872 4.062489 16 H 3.511608 4.073145 4.054366 5.043294 4.205484 6 7 8 9 10 6 C 0.000000 7 H 1.088614 0.000000 8 H 1.089841 1.811504 0.000000 9 C 2.676523 2.807771 3.511608 0.000000 10 H 3.198693 2.941428 4.073145 1.090619 0.000000 11 C 3.133304 3.460675 4.054366 1.407233 2.143186 12 H 4.054505 4.205872 5.043294 2.149605 2.458197 13 H 3.460486 4.062489 4.205484 2.145675 3.084866 14 C 1.969078 2.374176 2.445632 1.407244 2.143187 15 H 2.374177 3.120822 2.555096 2.145682 3.084853 16 H 2.445632 2.555095 2.650658 2.149590 2.458152 11 12 13 14 15 11 C 0.000000 12 H 1.089846 0.000000 13 H 1.088620 1.811524 0.000000 14 C 2.437045 3.412257 2.742734 0.000000 15 H 2.742777 3.799843 2.600535 1.088614 0.000000 16 H 3.412235 4.290304 3.799807 1.089841 1.811504 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 1.431871 0.000004 -0.260183 2 1 0 1.823374 0.000036 -1.278110 3 6 0 0.951434 1.218529 0.254287 4 1 0 1.311733 2.145170 -0.192129 5 1 0 0.814606 1.300180 1.331183 6 6 0 0.951184 -1.218516 0.254100 7 1 0 0.814464 -1.300356 1.330989 8 1 0 1.311272 -2.145134 -0.192520 9 6 0 -1.431871 0.000004 0.260183 10 1 0 -1.823374 0.000036 1.278110 11 6 0 -0.951434 1.218529 -0.254287 12 1 0 -1.311732 2.145170 0.192128 13 1 0 -0.814607 1.300180 -1.331183 14 6 0 -0.951184 -1.218516 -0.254100 15 1 0 -0.814464 -1.300355 -1.330989 16 1 0 -1.311271 -2.145134 0.192520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151907 4.0669064 2.4579379 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5942286366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000134 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982491 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008263 0.000048870 -0.000143687 2 1 -0.000014211 0.000001226 0.000055133 3 6 -0.000066881 0.000121871 0.000048223 4 1 0.000026079 0.000004815 0.000021634 5 1 0.000020762 -0.000020854 -0.000043076 6 6 -0.000138444 -0.000170186 0.000064290 7 1 0.000043553 0.000021824 -0.000032954 8 1 0.000044117 -0.000007567 0.000029194 9 6 0.000008215 0.000048869 0.000143698 10 1 0.000014205 0.000001226 -0.000055135 11 6 0.000066925 0.000121884 -0.000048231 12 1 -0.000026100 0.000004812 -0.000021631 13 1 -0.000020758 -0.000020848 0.000043077 14 6 0.000138492 -0.000170199 -0.000064297 15 1 -0.000043554 0.000021820 0.000032955 16 1 -0.000044138 -0.000007563 -0.000029192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170199 RMS 0.000067849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154265 RMS 0.000036471 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02469 0.00810 0.00942 0.01675 0.02322 Eigenvalues --- 0.02358 0.03473 0.04294 0.05829 0.05879 Eigenvalues --- 0.06047 0.06274 0.06906 0.06954 0.07373 Eigenvalues --- 0.07596 0.08058 0.08079 0.08084 0.08928 Eigenvalues --- 0.09472 0.09542 0.11785 0.14330 0.14698 Eigenvalues --- 0.15284 0.17100 0.22097 0.36482 0.36482 Eigenvalues --- 0.36482 0.36483 0.36499 0.36620 0.36698 Eigenvalues --- 0.36699 0.36700 0.37159 0.43295 0.45889 Eigenvalues --- 0.47442 0.48900 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A25 1 -0.61240 0.60894 -0.11205 -0.11205 0.10747 A12 D42 D11 D39 D8 1 0.10747 0.09638 0.09638 0.08992 0.08991 RFO step: Lambda0=2.011616246D-08 Lambda=-8.25254909D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039581 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R2 2.65928 0.00010 0.00000 0.00038 0.00038 2.65966 R3 2.65931 0.00015 0.00000 0.00033 0.00033 2.65963 R4 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 R5 2.05719 -0.00004 0.00000 -0.00010 -0.00010 2.05709 R6 3.72211 -0.00004 0.00000 -0.00224 -0.00224 3.71988 R7 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R8 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R9 3.72102 -0.00004 0.00000 -0.00082 -0.00082 3.72019 R10 2.06097 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R11 2.65928 0.00010 0.00000 0.00038 0.00038 2.65966 R12 2.65931 0.00015 0.00000 0.00033 0.00033 2.65963 R13 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 R14 2.05719 -0.00004 0.00000 -0.00010 -0.00010 2.05709 R15 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R16 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 A1 2.05302 -0.00001 0.00000 0.00010 0.00010 2.05312 A2 2.05301 -0.00001 0.00000 0.00010 0.00010 2.05311 A3 2.09388 0.00004 0.00000 -0.00003 -0.00003 2.09385 A4 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A5 2.05953 -0.00002 0.00000 -0.00045 -0.00045 2.05908 A6 1.80846 -0.00002 0.00000 0.00004 0.00004 1.80850 A7 1.96382 0.00000 0.00000 -0.00019 -0.00019 1.96362 A8 1.78608 0.00002 0.00000 0.00049 0.00049 1.78657 A9 1.70520 0.00002 0.00000 0.00043 0.00043 1.70562 A10 2.05954 -0.00003 0.00000 -0.00044 -0.00044 2.05909 A11 2.06415 0.00001 0.00000 0.00008 0.00008 2.06424 A12 1.80872 -0.00003 0.00000 -0.00029 -0.00029 1.80844 A13 1.96380 -0.00001 0.00000 -0.00017 -0.00017 1.96363 A14 1.70517 0.00004 0.00000 0.00045 0.00045 1.70563 A15 1.78590 0.00003 0.00000 0.00068 0.00068 1.78657 A16 2.05302 -0.00001 0.00000 0.00010 0.00010 2.05312 A17 2.05301 -0.00001 0.00000 0.00010 0.00010 2.05311 A18 2.09388 0.00004 0.00000 -0.00003 -0.00003 2.09385 A19 1.80846 -0.00002 0.00000 0.00004 0.00004 1.80850 A20 1.78608 0.00002 0.00000 0.00049 0.00049 1.78657 A21 1.70520 0.00002 0.00000 0.00043 0.00043 1.70562 A22 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A23 2.05953 -0.00002 0.00000 -0.00045 -0.00045 2.05908 A24 1.96382 0.00000 0.00000 -0.00019 -0.00019 1.96362 A25 1.80872 -0.00003 0.00000 -0.00029 -0.00029 1.80844 A26 1.70517 0.00004 0.00000 0.00045 0.00045 1.70563 A27 1.78590 0.00003 0.00000 0.00068 0.00068 1.78657 A28 2.05954 -0.00003 0.00000 -0.00044 -0.00044 2.05909 A29 2.06415 0.00001 0.00000 0.00008 0.00008 2.06424 A30 1.96380 -0.00001 0.00000 -0.00017 -0.00017 1.96363 D1 -0.39353 -0.00001 0.00000 -0.00046 -0.00046 -0.39400 D2 -2.85654 0.00001 0.00000 0.00054 0.00054 -2.85600 D3 1.56688 0.00001 0.00000 0.00019 0.00019 1.56706 D4 -3.09824 -0.00004 0.00000 -0.00092 -0.00092 -3.09916 D5 0.72194 -0.00002 0.00000 0.00008 0.00008 0.72202 D6 -1.13783 -0.00002 0.00000 -0.00027 -0.00027 -1.13810 D7 2.85640 -0.00003 0.00000 -0.00039 -0.00039 2.85601 D8 0.39347 0.00002 0.00000 0.00047 0.00047 0.39395 D9 -1.56688 0.00000 0.00000 -0.00021 -0.00021 -1.56708 D10 -0.72208 0.00001 0.00000 0.00007 0.00007 -0.72201 D11 3.09818 0.00005 0.00000 0.00093 0.00093 3.09911 D12 1.13783 0.00003 0.00000 0.00025 0.00025 1.13808 D13 0.94275 -0.00002 0.00000 0.00004 0.00004 0.94278 D14 3.09806 -0.00001 0.00000 0.00030 0.00030 3.09836 D15 -1.17518 0.00000 0.00000 0.00035 0.00035 -1.17483 D16 3.09806 -0.00001 0.00000 0.00030 0.00030 3.09836 D17 -1.02981 0.00000 0.00000 0.00057 0.00057 -1.02924 D18 0.98013 0.00001 0.00000 0.00062 0.00062 0.98075 D19 -1.17518 0.00000 0.00000 0.00035 0.00035 -1.17483 D20 0.98013 0.00001 0.00000 0.00062 0.00062 0.98075 D21 2.99008 0.00002 0.00000 0.00067 0.00067 2.99074 D22 -0.94255 0.00002 0.00000 -0.00026 -0.00026 -0.94280 D23 1.17546 0.00000 0.00000 -0.00065 -0.00065 1.17480 D24 -3.09786 0.00001 0.00000 -0.00052 -0.00052 -3.09838 D25 1.17546 0.00000 0.00000 -0.00065 -0.00065 1.17480 D26 -2.98972 -0.00002 0.00000 -0.00105 -0.00105 -2.99077 D27 -0.97985 -0.00001 0.00000 -0.00092 -0.00092 -0.98077 D28 -3.09786 0.00001 0.00000 -0.00052 -0.00052 -3.09838 D29 -0.97985 -0.00001 0.00000 -0.00092 -0.00092 -0.98077 D30 1.03002 0.00000 0.00000 -0.00079 -0.00079 1.02923 D31 1.56687 0.00001 0.00000 0.00019 0.00019 1.56706 D32 -0.39353 -0.00001 0.00000 -0.00046 -0.00046 -0.39400 D33 -2.85654 0.00001 0.00000 0.00054 0.00054 -2.85600 D34 -1.13783 -0.00002 0.00000 -0.00027 -0.00027 -1.13810 D35 -3.09824 -0.00004 0.00000 -0.00092 -0.00092 -3.09916 D36 0.72194 -0.00002 0.00000 0.00008 0.00008 0.72202 D37 -1.56688 0.00000 0.00000 -0.00021 -0.00021 -1.56708 D38 2.85640 -0.00003 0.00000 -0.00039 -0.00039 2.85601 D39 0.39347 0.00002 0.00000 0.00048 0.00048 0.39395 D40 1.13783 0.00003 0.00000 0.00025 0.00025 1.13808 D41 -0.72208 0.00001 0.00000 0.00007 0.00007 -0.72201 D42 3.09818 0.00005 0.00000 0.00093 0.00093 3.09911 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-4.025560D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0898 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9697 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0898 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9691 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0906 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4072 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.4072 -DE/DX = 0.0002 ! ! R13 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6295 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6287 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9704 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2692 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.0024 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6171 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.5185 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3347 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7006 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.0027 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2672 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6322 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5175 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.6993 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3243 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6295 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6287 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9704 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6171 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3347 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7006 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2692 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.0024 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.5185 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6322 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.6993 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3243 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.0027 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2672 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5175 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.5479 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6677 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 89.7753 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.516 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.3642 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -65.1928 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.6596 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.5443 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -89.7754 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.3721 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.5126 -DE/DX = 0.0001 ! ! D12 D(3,1,6,14) 65.1929 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.0154 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.5058 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -67.333 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.5058 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.0038 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.1574 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -67.333 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.1574 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 171.3187 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.004 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 67.3488 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.4941 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 67.3488 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -171.2985 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1414 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.4941 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1414 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.0157 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 89.7753 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.5479 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6677 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -65.1928 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.516 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.3642 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -89.7754 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6596 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.5443 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 65.1929 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.3721 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.5126 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429843 0.000016 -0.271110 2 1 0 1.813560 0.000050 -1.291998 3 6 0 0.953346 1.218541 0.247014 4 1 0 1.310224 2.145182 -0.202140 5 1 0 0.824747 1.300192 1.324923 6 6 0 0.953099 -1.218504 0.246828 7 1 0 0.824607 -1.300344 1.324730 8 1 0 1.309767 -2.145121 -0.202529 9 6 0 -1.429842 0.000011 0.271111 10 1 0 -1.813559 0.000043 1.291999 11 6 0 -0.953350 1.218538 -0.247013 12 1 0 -1.310230 2.145178 0.202141 13 1 0 -0.824751 1.300189 -1.324923 14 6 0 -0.953094 -1.218507 -0.246828 15 1 0 -0.824603 -1.300346 -1.324730 16 1 0 -1.309759 -2.145126 0.202529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090619 0.000000 3 C 1.407233 2.143186 0.000000 4 H 2.149605 2.458197 1.089846 0.000000 5 H 2.145675 3.084866 1.088620 1.811524 0.000000 6 C 1.407244 2.143187 2.437045 3.412257 2.742734 7 H 2.145682 3.084853 2.742778 3.799843 2.600536 8 H 2.149590 2.458152 3.412235 4.290304 3.799807 9 C 2.910636 3.600413 2.676748 3.511935 2.807875 10 H 3.600412 4.453430 3.198827 4.073339 2.941450 11 C 2.676749 3.198828 1.969658 2.446313 2.374717 12 H 3.511935 4.073340 2.446313 2.651457 2.555928 13 H 2.807875 2.941451 2.374717 2.555929 3.121302 14 C 2.676523 3.198693 3.133304 4.054505 3.460486 15 H 2.807772 2.941429 3.460675 4.205872 4.062489 16 H 3.511608 4.073145 4.054366 5.043294 4.205484 6 7 8 9 10 6 C 0.000000 7 H 1.088614 0.000000 8 H 1.089841 1.811504 0.000000 9 C 2.676523 2.807771 3.511608 0.000000 10 H 3.198693 2.941428 4.073145 1.090619 0.000000 11 C 3.133304 3.460675 4.054366 1.407233 2.143186 12 H 4.054505 4.205872 5.043294 2.149605 2.458197 13 H 3.460486 4.062489 4.205484 2.145675 3.084866 14 C 1.969078 2.374176 2.445632 1.407244 2.143187 15 H 2.374177 3.120822 2.555096 2.145682 3.084853 16 H 2.445632 2.555095 2.650658 2.149590 2.458152 11 12 13 14 15 11 C 0.000000 12 H 1.089846 0.000000 13 H 1.088620 1.811524 0.000000 14 C 2.437045 3.412257 2.742734 0.000000 15 H 2.742777 3.799843 2.600535 1.088614 0.000000 16 H 3.412235 4.290304 3.799807 1.089841 1.811504 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 1.431871 0.000004 -0.260183 2 1 0 1.823374 0.000036 -1.278110 3 6 0 0.951434 1.218529 0.254287 4 1 0 1.311733 2.145170 -0.192129 5 1 0 0.814606 1.300180 1.331183 6 6 0 0.951184 -1.218516 0.254100 7 1 0 0.814464 -1.300356 1.330989 8 1 0 1.311272 -2.145134 -0.192520 9 6 0 -1.431871 0.000004 0.260183 10 1 0 -1.823374 0.000036 1.278110 11 6 0 -0.951434 1.218529 -0.254287 12 1 0 -1.311732 2.145170 0.192128 13 1 0 -0.814607 1.300180 -1.331183 14 6 0 -0.951184 -1.218516 -0.254100 15 1 0 -0.814464 -1.300355 -1.330989 16 1 0 -1.311271 -2.145134 0.192520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151907 4.0669064 2.4579379 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54150 -0.46973 -0.44902 -0.43222 Alpha occ. eigenvalues -- -0.40037 -0.37179 -0.36409 -0.35735 -0.34751 Alpha occ. eigenvalues -- -0.33450 -0.26377 -0.19372 Alpha virt. eigenvalues -- -0.01097 0.06304 0.10940 0.11172 0.13031 Alpha virt. eigenvalues -- 0.14645 0.15188 0.15430 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30433 0.31678 Alpha virt. eigenvalues -- 0.35247 0.35301 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52398 0.57494 0.57609 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74290 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80649 0.81039 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87816 0.90591 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94235 0.96058 0.97657 1.04841 1.16502 Alpha virt. eigenvalues -- 1.17987 1.22305 1.24387 1.37561 1.39614 Alpha virt. eigenvalues -- 1.40479 1.52918 1.56354 1.58510 1.71561 Alpha virt. eigenvalues -- 1.73418 1.74566 1.79999 1.80864 1.89180 Alpha virt. eigenvalues -- 1.95393 2.01538 2.03967 2.08457 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24262 2.24498 2.26349 2.27500 Alpha virt. eigenvalues -- 2.28635 2.29629 2.30972 2.47344 2.51682 Alpha virt. eigenvalues -- 2.58601 2.59396 2.76197 2.79188 2.81392 Alpha virt. eigenvalues -- 2.84765 4.14477 4.25335 4.26652 4.42122 Alpha virt. eigenvalues -- 4.42244 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830493 0.377835 0.553069 -0.028098 -0.033088 0.552943 2 H 0.377835 0.616998 -0.053276 -0.007275 0.005619 -0.053283 3 C 0.553069 -0.053276 5.092084 0.359578 0.375362 -0.047627 4 H -0.028098 -0.007275 0.359578 0.577355 -0.041722 0.005480 5 H -0.033088 0.005619 0.375362 -0.041722 0.575533 -0.008049 6 C 0.552943 -0.053283 -0.047627 0.005480 -0.008049 5.092109 7 H -0.033079 0.005619 -0.008048 -0.000121 0.004804 0.375362 8 H -0.028099 -0.007275 0.005480 -0.000204 -0.000121 0.359584 9 C -0.055017 -0.000544 -0.039896 0.002160 -0.007622 -0.039928 10 H -0.000544 0.000027 -0.001119 -0.000048 0.001521 -0.001118 11 C -0.039896 -0.001119 0.148446 -0.009377 -0.023311 -0.021686 12 H 0.002160 -0.000048 -0.009377 -0.000779 -0.002085 0.000565 13 H -0.007622 0.001521 -0.023311 -0.002085 0.002400 -0.000147 14 C -0.039928 -0.001118 -0.021686 0.000565 -0.000147 0.148649 15 H -0.007628 0.001521 -0.000147 -0.000044 0.000066 -0.023344 16 H 0.002164 -0.000048 0.000565 -0.000002 -0.000044 -0.009409 7 8 9 10 11 12 1 C -0.033079 -0.028099 -0.055017 -0.000544 -0.039896 0.002160 2 H 0.005619 -0.007275 -0.000544 0.000027 -0.001119 -0.000048 3 C -0.008048 0.005480 -0.039896 -0.001119 0.148446 -0.009377 4 H -0.000121 -0.000204 0.002160 -0.000048 -0.009377 -0.000779 5 H 0.004804 -0.000121 -0.007622 0.001521 -0.023311 -0.002085 6 C 0.375362 0.359584 -0.039928 -0.001118 -0.021686 0.000565 7 H 0.575544 -0.041713 -0.007628 0.001521 -0.000147 -0.000044 8 H -0.041713 0.577369 0.002164 -0.000048 0.000565 -0.000002 9 C -0.007628 0.002164 4.830493 0.377835 0.553069 -0.028098 10 H 0.001521 -0.000048 0.377835 0.616997 -0.053276 -0.007275 11 C -0.000147 0.000565 0.553069 -0.053276 5.092084 0.359578 12 H -0.000044 -0.000002 -0.028098 -0.007275 0.359578 0.577355 13 H 0.000066 -0.000044 -0.033088 0.005619 0.375362 -0.041722 14 C -0.023344 -0.009409 0.552943 -0.053283 -0.047627 0.005480 15 H 0.002405 -0.002091 -0.033079 0.005619 -0.008048 -0.000121 16 H -0.002091 -0.000780 -0.028099 -0.007275 0.005480 -0.000204 13 14 15 16 1 C -0.007622 -0.039928 -0.007628 0.002164 2 H 0.001521 -0.001118 0.001521 -0.000048 3 C -0.023311 -0.021686 -0.000147 0.000565 4 H -0.002085 0.000565 -0.000044 -0.000002 5 H 0.002400 -0.000147 0.000066 -0.000044 6 C -0.000147 0.148649 -0.023344 -0.009409 7 H 0.000066 -0.023344 0.002405 -0.002091 8 H -0.000044 -0.009409 -0.002091 -0.000780 9 C -0.033088 0.552943 -0.033079 -0.028099 10 H 0.005619 -0.053283 0.005619 -0.007275 11 C 0.375362 -0.047627 -0.008048 0.005480 12 H -0.041722 0.005480 -0.000121 -0.000204 13 H 0.575533 -0.008049 0.004804 -0.000121 14 C -0.008049 5.092109 0.375362 0.359584 15 H 0.004804 0.375362 0.575544 -0.041713 16 H -0.000121 0.359584 -0.041713 0.577369 Mulliken charges: 1 1 C -0.045666 2 H 0.114846 3 C -0.330096 4 H 0.144616 5 H 0.150884 6 C -0.330100 7 H 0.150893 8 H 0.144624 9 C -0.045666 10 H 0.114846 11 C -0.330096 12 H 0.144616 13 H 0.150884 14 C -0.330100 15 H 0.150893 16 H 0.144624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069180 3 C -0.034597 6 C -0.034583 9 C 0.069180 11 C -0.034597 14 C -0.034583 Electronic spatial extent (au): = 571.2680 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= -42.3994 YY= -35.5126 ZZ= -36.3812 XY= 0.0000 XZ= -1.6734 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5851 ZZ= 1.7165 XY= 0.0000 XZ= -1.6734 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0022 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3571 YYYY= -319.7956 ZZZZ= -91.2931 XXXY= 0.0000 XXXZ= -10.2210 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4187 ZZZY= 0.0000 XXYY= -111.4826 XXZZ= -73.1649 YYZZ= -70.6112 XXYZ= 0.0000 YYXZ= -3.3263 ZZXY= 0.0000 N-N= 2.305942286366D+02 E-N=-1.003323965259D+03 KE= 2.321958688233D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RB3LYP|6-31G(d)|C6H10|DAW11|02-Dec- 2013|0||# opt=(ts,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=conn ectivity||Chair Further OPT||0,1|C,1.4298428864,0.0000162959,-0.271110 231|H,1.8135603733,0.0000496003,-1.2919979326|C,0.9533459394,1.2185411 346,0.2470137631|H,1.3102235786,2.1451823578,-0.2021404936|H,0.8247468 887,1.3001915201,1.3249232402|C,0.9530987479,-1.2185036502,0.246828025 |H,0.8246072728,-1.3003440281,1.3247300685|H,1.3097670973,-2.145121428 ,-0.2025285262|C,-1.4298423217,0.0000112844,0.2711108901|H,-1.81355930 36,0.0000431068,1.2919987905|C,-0.9533498325,1.2185378175,-0.247013160 5|H,-1.3102303304,2.1451778578,0.2021412329|H,-0.8247513071,1.30018860 81,-1.3249226706|C,-0.9530941657,-1.2185068927,-0.2468277705|H,-0.8246 025926,-1.3003464787,-1.3247298637|H,-1.3097589307,-2.1451261056,0.202 5286383||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569825|RMSD=9.047 e-009|RMSF=6.785e-005|Dipole=0.0000002,-0.0001217,0.|Quadrupole=-3.216 8909,1.9219749,1.294916,-0.0000089,-1.2098336,-0.000002|PG=C01 [X(C6H1 0)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:13:31 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.chk" ----------------- Chair Further OPT ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4298428864,0.0000162959,-0.271110231 H,0,1.8135603733,0.0000496003,-1.2919979326 C,0,0.9533459394,1.2185411346,0.2470137631 H,0,1.3102235786,2.1451823578,-0.2021404936 H,0,0.8247468887,1.3001915201,1.3249232402 C,0,0.9530987479,-1.2185036502,0.246828025 H,0,0.8246072728,-1.3003440281,1.3247300685 H,0,1.3097670973,-2.145121428,-0.2025285262 C,0,-1.4298423217,0.0000112844,0.2711108901 H,0,-1.8135593036,0.0000431068,1.2919987905 C,0,-0.9533498325,1.2185378175,-0.2470131605 H,0,-1.3102303304,2.1451778578,0.2021412329 H,0,-0.8247513071,1.3001886081,-1.3249226706 C,0,-0.9530941657,-1.2185068927,-0.2468277705 H,0,-0.8246025926,-1.3003464787,-1.3247298637 H,0,-1.3097589307,-2.1451261056,0.2025286383 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9697 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9691 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4072 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6295 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6287 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9704 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2692 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.0024 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6171 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.5185 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3347 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7006 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.0027 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2672 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6322 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5175 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 97.6993 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.3243 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6295 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6287 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9704 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6171 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3347 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.7006 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2692 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.0024 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.5185 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6322 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 97.6993 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.3243 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.0027 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2672 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5175 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.5479 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.6677 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 89.7753 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.516 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.3642 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -65.1928 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.6596 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 22.5443 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -89.7754 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -41.3721 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.5126 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 65.1929 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.0154 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.5058 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -67.333 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.5058 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.0038 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.1574 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -67.333 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.1574 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 171.3187 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.004 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 67.3488 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.4941 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 67.3488 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -171.2985 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.1414 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.4941 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.1414 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.0157 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 89.7753 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.5479 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6677 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -65.1928 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.516 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.3642 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -89.7754 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 163.6596 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 22.5443 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 65.1929 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.3721 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.5126 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 1.429843 0.000016 -0.271110 2 1 0 1.813560 0.000050 -1.291998 3 6 0 0.953346 1.218541 0.247014 4 1 0 1.310224 2.145182 -0.202140 5 1 0 0.824747 1.300192 1.324923 6 6 0 0.953099 -1.218504 0.246828 7 1 0 0.824607 -1.300344 1.324730 8 1 0 1.309767 -2.145121 -0.202529 9 6 0 -1.429842 0.000011 0.271111 10 1 0 -1.813559 0.000043 1.291999 11 6 0 -0.953350 1.218538 -0.247013 12 1 0 -1.310230 2.145178 0.202141 13 1 0 -0.824751 1.300189 -1.324923 14 6 0 -0.953094 -1.218507 -0.246828 15 1 0 -0.824603 -1.300346 -1.324730 16 1 0 -1.309759 -2.145126 0.202529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090619 0.000000 3 C 1.407233 2.143186 0.000000 4 H 2.149605 2.458197 1.089846 0.000000 5 H 2.145675 3.084866 1.088620 1.811524 0.000000 6 C 1.407244 2.143187 2.437045 3.412257 2.742734 7 H 2.145682 3.084853 2.742778 3.799843 2.600536 8 H 2.149590 2.458152 3.412235 4.290304 3.799807 9 C 2.910636 3.600413 2.676748 3.511935 2.807875 10 H 3.600412 4.453430 3.198827 4.073339 2.941450 11 C 2.676749 3.198828 1.969658 2.446313 2.374717 12 H 3.511935 4.073340 2.446313 2.651457 2.555928 13 H 2.807875 2.941451 2.374717 2.555929 3.121302 14 C 2.676523 3.198693 3.133304 4.054505 3.460486 15 H 2.807772 2.941429 3.460675 4.205872 4.062489 16 H 3.511608 4.073145 4.054366 5.043294 4.205484 6 7 8 9 10 6 C 0.000000 7 H 1.088614 0.000000 8 H 1.089841 1.811504 0.000000 9 C 2.676523 2.807771 3.511608 0.000000 10 H 3.198693 2.941428 4.073145 1.090619 0.000000 11 C 3.133304 3.460675 4.054366 1.407233 2.143186 12 H 4.054505 4.205872 5.043294 2.149605 2.458197 13 H 3.460486 4.062489 4.205484 2.145675 3.084866 14 C 1.969078 2.374176 2.445632 1.407244 2.143187 15 H 2.374177 3.120822 2.555096 2.145682 3.084853 16 H 2.445632 2.555095 2.650658 2.149590 2.458152 11 12 13 14 15 11 C 0.000000 12 H 1.089846 0.000000 13 H 1.088620 1.811524 0.000000 14 C 2.437045 3.412257 2.742734 0.000000 15 H 2.742777 3.799843 2.600535 1.088614 0.000000 16 H 3.412235 4.290304 3.799807 1.089841 1.811504 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 1.431871 0.000004 -0.260183 2 1 0 1.823374 0.000036 -1.278110 3 6 0 0.951434 1.218529 0.254287 4 1 0 1.311733 2.145170 -0.192129 5 1 0 0.814606 1.300180 1.331183 6 6 0 0.951184 -1.218516 0.254100 7 1 0 0.814464 -1.300356 1.330989 8 1 0 1.311272 -2.145134 -0.192520 9 6 0 -1.431871 0.000004 0.260183 10 1 0 -1.823374 0.000036 1.278110 11 6 0 -0.951434 1.218529 -0.254287 12 1 0 -1.311732 2.145170 0.192128 13 1 0 -0.814607 1.300180 -1.331183 14 6 0 -0.951184 -1.218516 -0.254100 15 1 0 -0.814464 -1.300355 -1.330989 16 1 0 -1.311271 -2.145134 0.192520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151907 4.0669064 2.4579379 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5942286366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21_631GD.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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982491 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D+02 8.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D+01 8.89D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-04 2.59D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-07 7.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54150 -0.46973 -0.44902 -0.43222 Alpha occ. eigenvalues -- -0.40037 -0.37179 -0.36409 -0.35735 -0.34751 Alpha occ. eigenvalues -- -0.33450 -0.26377 -0.19372 Alpha virt. eigenvalues -- -0.01097 0.06304 0.10940 0.11172 0.13031 Alpha virt. eigenvalues -- 0.14645 0.15188 0.15430 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30433 0.31678 Alpha virt. eigenvalues -- 0.35247 0.35301 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52398 0.57494 0.57609 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74290 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80649 0.81039 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87816 0.90591 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94235 0.96058 0.97657 1.04841 1.16502 Alpha virt. eigenvalues -- 1.17987 1.22305 1.24387 1.37561 1.39614 Alpha virt. eigenvalues -- 1.40479 1.52918 1.56354 1.58510 1.71561 Alpha virt. eigenvalues -- 1.73418 1.74566 1.79999 1.80864 1.89180 Alpha virt. eigenvalues -- 1.95393 2.01538 2.03967 2.08457 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24262 2.24498 2.26349 2.27500 Alpha virt. eigenvalues -- 2.28635 2.29629 2.30972 2.47344 2.51682 Alpha virt. eigenvalues -- 2.58601 2.59396 2.76197 2.79188 2.81392 Alpha virt. eigenvalues -- 2.84765 4.14477 4.25335 4.26652 4.42122 Alpha virt. eigenvalues -- 4.42244 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830493 0.377835 0.553070 -0.028098 -0.033088 0.552943 2 H 0.377835 0.616998 -0.053276 -0.007275 0.005619 -0.053283 3 C 0.553070 -0.053276 5.092084 0.359578 0.375362 -0.047627 4 H -0.028098 -0.007275 0.359578 0.577355 -0.041722 0.005480 5 H -0.033088 0.005619 0.375362 -0.041722 0.575533 -0.008049 6 C 0.552943 -0.053283 -0.047627 0.005480 -0.008049 5.092109 7 H -0.033079 0.005619 -0.008048 -0.000121 0.004804 0.375362 8 H -0.028099 -0.007275 0.005480 -0.000204 -0.000121 0.359584 9 C -0.055017 -0.000544 -0.039896 0.002160 -0.007622 -0.039928 10 H -0.000544 0.000027 -0.001119 -0.000048 0.001521 -0.001118 11 C -0.039896 -0.001119 0.148446 -0.009377 -0.023311 -0.021686 12 H 0.002160 -0.000048 -0.009377 -0.000779 -0.002085 0.000565 13 H -0.007622 0.001521 -0.023311 -0.002085 0.002400 -0.000147 14 C -0.039928 -0.001118 -0.021686 0.000565 -0.000147 0.148649 15 H -0.007628 0.001521 -0.000147 -0.000044 0.000066 -0.023344 16 H 0.002164 -0.000048 0.000565 -0.000002 -0.000044 -0.009409 7 8 9 10 11 12 1 C -0.033079 -0.028099 -0.055017 -0.000544 -0.039896 0.002160 2 H 0.005619 -0.007275 -0.000544 0.000027 -0.001119 -0.000048 3 C -0.008048 0.005480 -0.039896 -0.001119 0.148446 -0.009377 4 H -0.000121 -0.000204 0.002160 -0.000048 -0.009377 -0.000779 5 H 0.004804 -0.000121 -0.007622 0.001521 -0.023311 -0.002085 6 C 0.375362 0.359584 -0.039928 -0.001118 -0.021686 0.000565 7 H 0.575544 -0.041713 -0.007628 0.001521 -0.000147 -0.000044 8 H -0.041713 0.577369 0.002164 -0.000048 0.000565 -0.000002 9 C -0.007628 0.002164 4.830493 0.377835 0.553070 -0.028098 10 H 0.001521 -0.000048 0.377835 0.616998 -0.053276 -0.007275 11 C -0.000147 0.000565 0.553070 -0.053276 5.092084 0.359578 12 H -0.000044 -0.000002 -0.028098 -0.007275 0.359578 0.577355 13 H 0.000066 -0.000044 -0.033088 0.005619 0.375362 -0.041722 14 C -0.023344 -0.009409 0.552943 -0.053283 -0.047627 0.005480 15 H 0.002405 -0.002091 -0.033079 0.005619 -0.008048 -0.000121 16 H -0.002091 -0.000780 -0.028099 -0.007275 0.005480 -0.000204 13 14 15 16 1 C -0.007622 -0.039928 -0.007628 0.002164 2 H 0.001521 -0.001118 0.001521 -0.000048 3 C -0.023311 -0.021686 -0.000147 0.000565 4 H -0.002085 0.000565 -0.000044 -0.000002 5 H 0.002400 -0.000147 0.000066 -0.000044 6 C -0.000147 0.148649 -0.023344 -0.009409 7 H 0.000066 -0.023344 0.002405 -0.002091 8 H -0.000044 -0.009409 -0.002091 -0.000780 9 C -0.033088 0.552943 -0.033079 -0.028099 10 H 0.005619 -0.053283 0.005619 -0.007275 11 C 0.375362 -0.047627 -0.008048 0.005480 12 H -0.041722 0.005480 -0.000121 -0.000204 13 H 0.575533 -0.008049 0.004804 -0.000121 14 C -0.008049 5.092109 0.375362 0.359584 15 H 0.004804 0.375362 0.575544 -0.041713 16 H -0.000121 0.359584 -0.041713 0.577369 Mulliken charges: 1 1 C -0.045666 2 H 0.114846 3 C -0.330096 4 H 0.144616 5 H 0.150884 6 C -0.330100 7 H 0.150893 8 H 0.144624 9 C -0.045666 10 H 0.114846 11 C -0.330096 12 H 0.144616 13 H 0.150884 14 C -0.330100 15 H 0.150893 16 H 0.144624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069180 3 C -0.034597 6 C -0.034583 9 C 0.069180 11 C -0.034597 14 C -0.034583 APT charges: 1 1 C -0.199049 2 H 0.009166 3 C 0.125981 4 H -0.001834 5 H -0.029194 6 C 0.125998 7 H -0.029198 8 H -0.001871 9 C -0.199049 10 H 0.009166 11 C 0.125981 12 H -0.001834 13 H -0.029194 14 C 0.125998 15 H -0.029198 16 H -0.001871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.189882 3 C 0.094953 6 C 0.094929 9 C -0.189882 11 C 0.094953 14 C 0.094929 Electronic spatial extent (au): = 571.2680 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= -42.3994 YY= -35.5126 ZZ= -36.3812 XY= 0.0000 XZ= -1.6734 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5851 ZZ= 1.7165 XY= 0.0000 XZ= -1.6734 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0022 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3571 YYYY= -319.7956 ZZZZ= -91.2931 XXXY= 0.0000 XXXZ= -10.2210 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4187 ZZZY= 0.0000 XXYY= -111.4826 XXZZ= -73.1649 YYZZ= -70.6112 XXYZ= 0.0000 YYXZ= -3.3263 ZZXY= 0.0000 N-N= 2.305942286366D+02 E-N=-1.003323964790D+03 KE= 2.321958685435D+02 Exact polarizability: 72.835 0.000 75.931 -6.005 0.000 53.242 Approx polarizability: 136.373 0.000 119.685 -14.449 0.000 78.988 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6319 0.0004 0.0008 0.0008 21.0576 28.1298 Low frequencies --- 39.4210 194.2347 267.4000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4916928 1.9413839 0.4002061 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6319 194.2347 267.3683 Red. masses -- 10.4747 2.1461 7.9608 Frc consts -- 1.9745 0.0477 0.3353 IR Inten -- 0.0785 0.8648 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 5 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 8 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 12 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 13 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 16 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 4 5 6 A A A Frequencies -- 375.8038 387.4055 439.4050 Red. masses -- 1.9562 4.2995 1.7824 Frc consts -- 0.1628 0.3802 0.2028 IR Inten -- 3.3405 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.04 -0.27 5 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 8 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 13 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.04 0.27 7 8 9 A A A Frequencies -- 486.6959 517.8908 780.5172 Red. masses -- 1.5381 2.7556 1.3916 Frc consts -- 0.2147 0.4354 0.4995 IR Inten -- 1.2511 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.38 0.00 0.08 0.58 0.00 0.11 0.46 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.04 -0.06 -0.08 0.00 0.03 -0.02 4 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 5 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 6 6 -0.05 0.06 -0.01 -0.04 0.06 -0.08 0.00 -0.03 -0.02 7 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 8 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.02 0.16 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.38 0.00 0.08 -0.58 0.00 -0.11 -0.46 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.04 -0.06 0.08 0.00 0.03 0.02 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 13 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 14 6 -0.05 -0.06 -0.01 0.04 0.06 0.08 0.00 -0.03 0.02 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.02 -0.16 10 11 12 A A A Frequencies -- 791.5226 828.4150 882.3630 Red. masses -- 1.7436 1.1721 1.1195 Frc consts -- 0.6436 0.4739 0.5136 IR Inten -- 166.8925 0.0006 30.2224 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 4 1 -0.33 0.02 -0.11 0.19 0.12 0.27 -0.40 0.00 -0.22 5 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 6 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 7 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 8 1 -0.33 -0.02 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 0.07 0.00 0.00 0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 12 1 -0.33 -0.02 -0.11 0.19 -0.12 0.27 0.40 0.00 0.22 13 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 15 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 16 1 -0.33 0.02 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.3098 989.1454 990.3956 Red. masses -- 1.2577 1.6788 1.1776 Frc consts -- 0.6552 0.9678 0.6806 IR Inten -- 1.0302 0.0000 19.2553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 4 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 5 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 6 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 7 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.24 -0.07 0.05 8 1 -0.19 -0.19 0.16 0.25 -0.14 0.27 -0.19 0.07 -0.18 9 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 11 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 12 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 13 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 14 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.24 0.07 0.05 16 1 0.19 -0.19 -0.16 -0.25 -0.14 -0.27 -0.19 -0.07 -0.18 16 17 18 A A A Frequencies -- 1002.0345 1036.9298 1053.1884 Red. masses -- 1.0377 1.6500 1.2846 Frc consts -- 0.6139 1.0453 0.8395 IR Inten -- 0.0001 0.2336 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.00 4 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 5 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.00 7 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 8 1 0.27 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 0.00 12 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 13 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 0.00 15 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 16 1 0.27 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 19 20 21 A A A Frequencies -- 1055.2660 1126.4629 1127.0911 Red. masses -- 1.0482 1.2299 1.2083 Frc consts -- 0.6877 0.9195 0.9043 IR Inten -- 1.4519 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.04 4 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 5 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 6 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.04 7 1 -0.40 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 8 1 0.20 0.09 -0.02 0.34 0.08 0.08 0.07 0.04 -0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.04 12 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 13 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 14 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.03 0.03 0.04 15 1 0.40 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 16 1 -0.20 0.09 0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 22 23 24 A A A Frequencies -- 1160.1847 1260.4132 1271.7781 Red. masses -- 1.3819 1.4093 1.8674 Frc consts -- 1.0959 1.3191 1.7795 IR Inten -- 0.5246 1.4848 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 5 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 8 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 12 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 13 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.4567 1301.6834 1439.8486 Red. masses -- 1.2878 2.0185 1.4071 Frc consts -- 1.2773 2.0151 1.7187 IR Inten -- 0.0001 1.7082 0.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 5 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 6 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 8 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 13 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5978 1549.6419 1550.6131 Red. masses -- 1.2261 1.2611 1.2380 Frc consts -- 1.5666 1.7843 1.7537 IR Inten -- 0.0000 7.2416 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 4 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 5 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 6 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 7 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 8 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 13 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.3780 1610.2683 3127.9611 Red. masses -- 1.6200 2.9510 1.0583 Frc consts -- 2.3121 4.5083 6.1010 IR Inten -- 0.0017 0.0000 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 4 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 5 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.35 6 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 7 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 8 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 9 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 12 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 13 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.35 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 15 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 16 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 34 35 36 A A A Frequencies -- 3128.9651 3132.1451 3132.5715 Red. masses -- 1.0587 1.0573 1.0606 Frc consts -- 6.1068 6.1114 6.1320 IR Inten -- 25.5384 52.4640 0.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 2 1 0.08 0.00 -0.21 0.00 0.00 -0.01 -0.11 0.00 0.29 3 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 4 1 -0.12 -0.31 0.16 -0.12 -0.30 0.15 0.11 0.28 -0.14 5 1 0.05 -0.01 -0.29 0.05 -0.02 -0.36 -0.04 0.01 0.27 6 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 7 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.29 8 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 0.11 -0.30 -0.15 9 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 0.08 0.00 -0.21 0.00 0.00 0.01 0.11 0.00 -0.29 11 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 12 1 -0.12 0.31 0.16 0.12 -0.30 -0.15 -0.11 0.28 0.14 13 1 0.05 0.01 -0.29 -0.05 -0.02 0.36 0.04 0.01 -0.27 14 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.29 16 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 -0.11 -0.30 0.15 37 38 39 A A A Frequencies -- 3142.9988 3144.3411 3196.5812 Red. masses -- 1.0884 1.0856 1.1149 Frc consts -- 6.3345 6.3239 6.7119 IR Inten -- 21.8905 0.0000 11.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.22 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.01 -0.04 0.02 -0.03 -0.08 0.04 -0.12 -0.31 0.15 5 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 -0.05 0.03 0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.03 0.01 -0.19 0.03 0.02 -0.23 0.05 0.03 -0.34 8 1 -0.01 0.04 0.02 -0.03 0.08 0.04 0.12 -0.31 -0.15 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.22 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 0.12 -0.31 -0.15 13 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 0.05 0.03 -0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 -0.05 0.03 0.34 16 1 -0.01 -0.04 0.02 0.03 0.08 -0.04 -0.12 -0.31 0.15 40 41 42 A A A Frequencies -- 3199.8529 3200.6873 3202.8654 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7228 6.7238 6.7217 IR Inten -- 0.0000 0.0014 61.6414 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 0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.11 0.30 -0.14 0.11 0.30 -0.14 -0.11 -0.28 0.13 5 1 0.05 -0.03 -0.33 0.05 -0.03 -0.36 -0.05 0.03 0.34 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 8 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.29 0.14 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.11 0.30 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 13 1 -0.05 -0.03 0.33 0.05 0.03 -0.36 -0.05 -0.03 0.34 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 16 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.29 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.70431 443.76266 734.25012 X 0.99990 0.00000 -0.01412 Y 0.00000 1.00000 0.00000 Z 0.01412 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19518 0.11796 Rotational constants (GHZ): 4.51519 4.06691 2.45794 1 imaginary frequencies ignored. Zero-point vibrational energy 372949.4 (Joules/Mol) 89.13706 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.46 384.68 540.70 557.39 632.20 (Kelvin) 700.25 745.13 1122.99 1138.82 1191.90 1269.52 1352.89 1423.16 1424.96 1441.70 1491.91 1515.30 1518.29 1620.73 1621.63 1669.24 1813.45 1829.80 1866.75 1872.83 2071.62 2118.74 2229.59 2230.98 2239.28 2316.81 4500.43 4501.88 4506.45 4507.07 4522.07 4524.00 4599.16 4603.87 4605.07 4608.20 Zero-point correction= 0.142049 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113161 Sum of electronic and zero-point Energies= -234.414934 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.283 75.252 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.368 Vibrational 91.076 17.322 9.755 Vibration 1 0.635 1.848 2.187 Vibration 2 0.672 1.733 1.613 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.010 Vibration 5 0.799 1.384 0.828 Vibration 6 0.843 1.280 0.692 Vibration 7 0.873 1.210 0.615 Q Log10(Q) Ln(Q) Total Bot 0.890605D-52 -52.050315 -119.850279 Total V=0 0.193876D+14 13.287524 30.595654 Vib (Bot) 0.235871D-64 -64.627325 -148.809916 Vib (Bot) 1 0.102880D+01 0.012332 0.028395 Vib (Bot) 2 0.723795D+00 -0.140385 -0.323247 Vib (Bot) 3 0.482524D+00 -0.316481 -0.728725 Vib (Bot) 4 0.464278D+00 -0.333222 -0.767272 Vib (Bot) 5 0.393607D+00 -0.404937 -0.932402 Vib (Bot) 6 0.341658D+00 -0.466409 -1.073946 Vib (Bot) 7 0.312278D+00 -0.505459 -1.163862 Vib (V=0) 0.513468D+01 0.710513 1.636017 Vib (V=0) 1 0.164387D+01 0.215867 0.497052 Vib (V=0) 2 0.137970D+01 0.139786 0.321869 Vib (V=0) 3 0.119486D+01 0.077317 0.178028 Vib (V=0) 4 0.118232D+01 0.072733 0.167474 Vib (V=0) 5 0.113634D+01 0.055508 0.127811 Vib (V=0) 6 0.110558D+01 0.043591 0.100372 Vib (V=0) 7 0.108951D+01 0.037230 0.085724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129185D+06 5.111213 11.769003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008240 0.000048891 -0.000143691 2 1 -0.000014210 0.000001226 0.000055129 3 6 -0.000066876 0.000121875 0.000048232 4 1 0.000026078 0.000004815 0.000021630 5 1 0.000020761 -0.000020854 -0.000043078 6 6 -0.000138475 -0.000170211 0.000064297 7 1 0.000043558 0.000021824 -0.000032954 8 1 0.000044119 -0.000007565 0.000029193 9 6 0.000008232 0.000048890 0.000143700 10 1 0.000014209 0.000001226 -0.000055144 11 6 0.000066892 0.000121859 -0.000048227 12 1 -0.000026097 0.000004810 -0.000021632 13 1 -0.000020754 -0.000020846 0.000043078 14 6 0.000138495 -0.000170196 -0.000064292 15 1 -0.000043554 0.000021818 0.000032954 16 1 -0.000044137 -0.000007560 -0.000029195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170211 RMS 0.000067851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154277 RMS 0.000036471 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 --- -0.03985 0.00454 0.00758 0.00944 0.01138 Eigenvalues --- 0.01542 0.02424 0.02543 0.03861 0.04033 Eigenvalues --- 0.04290 0.04563 0.05223 0.05361 0.05458 Eigenvalues --- 0.05727 0.05789 0.05827 0.06035 0.07177 Eigenvalues --- 0.07364 0.07572 0.08814 0.10563 0.11490 Eigenvalues --- 0.13860 0.15118 0.15259 0.34273 0.34793 Eigenvalues --- 0.34937 0.35059 0.35142 0.35234 0.35280 Eigenvalues --- 0.35530 0.35583 0.35688 0.35889 0.41790 Eigenvalues --- 0.45120 0.47144 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R12 1 0.56445 -0.56406 -0.11320 -0.11320 0.11320 R3 D42 D11 D35 D4 1 0.11320 0.10877 0.10877 0.10864 0.10864 Angle between quadratic step and forces= 64.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051860 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R2 2.65928 0.00010 0.00000 0.00054 0.00054 2.65983 R3 2.65931 0.00015 0.00000 0.00052 0.00052 2.65983 R4 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R5 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 R6 3.72211 -0.00004 0.00000 -0.00390 -0.00390 3.71822 R7 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R8 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R9 3.72102 -0.00004 0.00000 -0.00280 -0.00280 3.71822 R10 2.06097 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R11 2.65928 0.00010 0.00000 0.00054 0.00054 2.65983 R12 2.65931 0.00015 0.00000 0.00052 0.00052 2.65983 R13 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R14 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 R15 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R16 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 A1 2.05302 -0.00001 0.00000 0.00012 0.00012 2.05314 A2 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A3 2.09388 0.00004 0.00000 -0.00032 -0.00032 2.09356 A4 2.06419 0.00001 0.00000 -0.00028 -0.00028 2.06390 A5 2.05953 -0.00002 0.00000 -0.00066 -0.00066 2.05888 A6 1.80846 -0.00002 0.00000 0.00028 0.00028 1.80874 A7 1.96382 0.00000 0.00000 -0.00040 -0.00040 1.96342 A8 1.78608 0.00002 0.00000 0.00095 0.00095 1.78702 A9 1.70520 0.00002 0.00000 0.00086 0.00086 1.70606 A10 2.05954 -0.00003 0.00000 -0.00066 -0.00066 2.05887 A11 2.06415 0.00001 0.00000 -0.00025 -0.00025 2.06390 A12 1.80872 -0.00003 0.00000 0.00002 0.00002 1.80874 A13 1.96380 -0.00001 0.00000 -0.00038 -0.00038 1.96342 A14 1.70517 0.00004 0.00000 0.00089 0.00089 1.70606 A15 1.78590 0.00003 0.00000 0.00113 0.00113 1.78702 A16 2.05302 -0.00001 0.00000 0.00012 0.00012 2.05314 A17 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A18 2.09388 0.00004 0.00000 -0.00032 -0.00032 2.09356 A19 1.80846 -0.00002 0.00000 0.00028 0.00028 1.80874 A20 1.78608 0.00002 0.00000 0.00095 0.00095 1.78702 A21 1.70520 0.00002 0.00000 0.00086 0.00086 1.70606 A22 2.06419 0.00001 0.00000 -0.00028 -0.00028 2.06390 A23 2.05953 -0.00002 0.00000 -0.00066 -0.00066 2.05888 A24 1.96382 0.00000 0.00000 -0.00040 -0.00040 1.96342 A25 1.80872 -0.00003 0.00000 0.00002 0.00002 1.80874 A26 1.70517 0.00004 0.00000 0.00089 0.00089 1.70606 A27 1.78590 0.00003 0.00000 0.00113 0.00113 1.78702 A28 2.05954 -0.00003 0.00000 -0.00066 -0.00066 2.05887 A29 2.06415 0.00001 0.00000 -0.00025 -0.00025 2.06390 A30 1.96380 -0.00001 0.00000 -0.00038 -0.00038 1.96342 D1 -0.39353 -0.00001 0.00000 -0.00122 -0.00122 -0.39476 D2 -2.85654 0.00001 0.00000 0.00095 0.00095 -2.85559 D3 1.56688 0.00001 0.00000 0.00000 0.00000 1.56688 D4 -3.09824 -0.00004 0.00000 -0.00109 -0.00109 -3.09933 D5 0.72194 -0.00002 0.00000 0.00108 0.00108 0.72303 D6 -1.13783 -0.00002 0.00000 0.00014 0.00014 -1.13769 D7 2.85640 -0.00003 0.00000 -0.00081 -0.00081 2.85559 D8 0.39347 0.00002 0.00000 0.00129 0.00129 0.39476 D9 -1.56688 0.00000 0.00000 0.00000 0.00000 -1.56688 D10 -0.72208 0.00001 0.00000 -0.00095 -0.00095 -0.72303 D11 3.09818 0.00005 0.00000 0.00115 0.00115 3.09933 D12 1.13783 0.00003 0.00000 -0.00014 -0.00014 1.13769 D13 0.94275 -0.00002 0.00000 0.00012 0.00012 0.94286 D14 3.09806 -0.00001 0.00000 0.00034 0.00034 3.09840 D15 -1.17518 0.00000 0.00000 0.00042 0.00042 -1.17476 D16 3.09806 -0.00001 0.00000 0.00034 0.00034 3.09840 D17 -1.02981 0.00000 0.00000 0.00055 0.00055 -1.02926 D18 0.98013 0.00001 0.00000 0.00064 0.00064 0.98077 D19 -1.17518 0.00000 0.00000 0.00042 0.00042 -1.17476 D20 0.98013 0.00001 0.00000 0.00064 0.00064 0.98077 D21 2.99008 0.00002 0.00000 0.00072 0.00072 2.99080 D22 -0.94255 0.00002 0.00000 -0.00032 -0.00032 -0.94286 D23 1.17546 0.00000 0.00000 -0.00070 -0.00070 1.17476 D24 -3.09786 0.00001 0.00000 -0.00054 -0.00054 -3.09840 D25 1.17546 0.00000 0.00000 -0.00070 -0.00070 1.17476 D26 -2.98972 -0.00002 0.00000 -0.00107 -0.00107 -2.99080 D27 -0.97985 -0.00001 0.00000 -0.00092 -0.00092 -0.98077 D28 -3.09786 0.00001 0.00000 -0.00054 -0.00054 -3.09840 D29 -0.97985 -0.00001 0.00000 -0.00092 -0.00092 -0.98077 D30 1.03002 0.00000 0.00000 -0.00076 -0.00076 1.02926 D31 1.56687 0.00001 0.00000 0.00000 0.00000 1.56688 D32 -0.39353 -0.00001 0.00000 -0.00122 -0.00122 -0.39476 D33 -2.85654 0.00001 0.00000 0.00095 0.00095 -2.85559 D34 -1.13783 -0.00002 0.00000 0.00014 0.00014 -1.13769 D35 -3.09824 -0.00004 0.00000 -0.00109 -0.00109 -3.09933 D36 0.72194 -0.00002 0.00000 0.00108 0.00108 0.72303 D37 -1.56688 0.00000 0.00000 0.00000 0.00000 -1.56688 D38 2.85640 -0.00003 0.00000 -0.00081 -0.00081 2.85559 D39 0.39347 0.00002 0.00000 0.00129 0.00129 0.39476 D40 1.13783 0.00003 0.00000 -0.00014 -0.00014 1.13769 D41 -0.72208 0.00001 0.00000 -0.00095 -0.00095 -0.72303 D42 3.09818 0.00005 0.00000 0.00115 0.00115 3.09933 Item Value Threshold Converged? 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0014370,-0.00001421,-0.00000123,0.00005514,-0.00006689,-0.00012186,0.0 0004823,0.00002610,-0.00000481,0.00002163,0.00002075,0.00002085,-0.000 04308,-0.00013849,0.00017020,0.00006429,0.00004355,-0.00002182,-0.0000 3295,0.00004414,0.00000756,0.00002919|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:16:00 2013.