Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4644. 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 20-Mar-2014 ****************************************** %chk=E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------- 1/5=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=-5/1,2,3; 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=1,14=-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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97721 -1.20637 0.25663 H -1.3007 -2.12579 -0.19922 H -0.82317 -1.27883 1.31731 C -1.41242 0.00002 -0.27758 C -0.97722 1.20635 0.25675 H -1.80415 0.00009 -1.27959 H -1.30071 2.12583 -0.19896 H -0.82308 1.27863 1.31742 C 0.97721 1.20635 -0.25675 H 1.30069 2.12585 0.19896 H 0.82307 1.27864 -1.31742 C 1.41242 0.00003 0.27758 C 0.97722 -1.20637 -0.25663 H 1.80415 0.0001 1.27959 H 1.30072 -2.12578 0.19922 H 0.82318 -1.27882 -1.31731 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,13) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3893 estimate D2E/DX2 ! ! R6 R(4,6) 1.0759 estimate D2E/DX2 ! ! R7 R(5,7) 1.076 estimate D2E/DX2 ! ! R8 R(5,8) 1.0742 estimate D2E/DX2 ! ! R9 R(5,9) 2.0208 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.0742 estimate D2E/DX2 ! ! R12 R(9,12) 1.3893 estimate D2E/DX2 ! ! R13 R(12,13) 1.3893 estimate D2E/DX2 ! ! R14 R(12,14) 1.0759 estimate D2E/DX2 ! ! R15 R(13,15) 1.076 estimate D2E/DX2 ! ! R16 R(13,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8144 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0063 estimate D2E/DX2 ! ! A3 A(2,1,13) 100.5549 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.8906 estimate D2E/DX2 ! ! A5 A(3,1,13) 96.4364 estimate D2E/DX2 ! ! A6 A(4,1,13) 101.8478 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.5288 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.1793 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1776 estimate D2E/DX2 ! ! A10 A(4,5,7) 119.0083 estimate D2E/DX2 ! ! A11 A(4,5,8) 118.8894 estimate D2E/DX2 ! ! A12 A(4,5,9) 101.8438 estimate D2E/DX2 ! ! A13 A(7,5,8) 113.8158 estimate D2E/DX2 ! ! A14 A(7,5,9) 100.5534 estimate D2E/DX2 ! ! A15 A(8,5,9) 96.4381 estimate D2E/DX2 ! ! A16 A(5,9,10) 100.5534 estimate D2E/DX2 ! ! A17 A(5,9,11) 96.4383 estimate D2E/DX2 ! ! A18 A(5,9,12) 101.8437 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8159 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.0084 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.8894 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.5289 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.1776 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1793 estimate D2E/DX2 ! ! A25 A(1,13,12) 101.8478 estimate D2E/DX2 ! ! A26 A(1,13,15) 100.555 estimate D2E/DX2 ! ! A27 A(1,13,16) 96.4365 estimate D2E/DX2 ! ! A28 A(12,13,15) 119.0063 estimate D2E/DX2 ! ! A29 A(12,13,16) 118.8906 estimate D2E/DX2 ! ! A30 A(15,13,16) 113.8144 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.7431 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -18.0499 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 35.8208 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.486 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -68.4546 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 91.2386 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 177.8347 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -59.2719 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 56.4721 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -66.4213 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 56.4721 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 172.2161 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 54.9414 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 177.8347 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -66.4213 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 177.7451 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -35.8142 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 68.4603 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 18.0515 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 164.4923 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -91.2332 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -177.8492 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 66.4052 estimate D2E/DX2 ! ! D24 D(4,5,9,12) -54.9556 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 59.2572 estimate D2E/DX2 ! ! D26 D(7,5,9,11) -56.4884 estimate D2E/DX2 ! ! D27 D(7,5,9,12) -177.8492 estimate D2E/DX2 ! ! D28 D(8,5,9,10) -56.4884 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -172.234 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 66.4052 estimate D2E/DX2 ! ! D31 D(5,9,12,13) 68.4603 estimate D2E/DX2 ! ! D32 D(5,9,12,14) -91.2331 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 177.7449 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 18.0515 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -35.8144 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 164.4922 estimate D2E/DX2 ! ! D37 D(9,12,13,1) -68.4546 estimate D2E/DX2 ! ! D38 D(9,12,13,15) -177.7431 estimate D2E/DX2 ! ! D39 D(9,12,13,16) 35.8209 estimate D2E/DX2 ! ! D40 D(14,12,13,1) 91.2384 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -18.05 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -164.4861 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 -0.977212 -1.206372 0.256628 2 1 0 -1.300703 -2.125793 -0.199221 3 1 0 -0.823174 -1.278827 1.317305 4 6 0 -1.412418 0.000021 -0.277576 5 6 0 -0.977215 1.206345 0.256750 6 1 0 -1.804147 0.000090 -1.279587 7 1 0 -1.300711 2.125835 -0.198956 8 1 0 -0.823081 1.278634 1.317419 9 6 0 0.977206 1.206353 -0.256750 10 1 0 1.300693 2.125845 0.198957 11 1 0 0.823074 1.278641 -1.317420 12 6 0 1.412418 0.000031 0.277576 13 6 0 0.977221 -1.206365 -0.256628 14 1 0 1.804145 0.000103 1.279588 15 1 0 1.300719 -2.125783 0.199221 16 1 0 0.823184 -1.278821 -1.317305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801454 0.000000 4 C 1.389303 2.130189 2.127512 0.000000 5 C 2.412717 3.378712 2.706397 1.389289 0.000000 6 H 2.121162 2.437217 3.056433 1.075861 2.121132 7 H 3.378729 4.251628 3.757501 2.130198 1.076002 8 H 2.706342 3.757452 2.557461 2.127482 1.074245 9 C 3.147149 4.036753 3.448933 2.676934 2.020753 10 H 4.036812 5.000223 4.165730 3.479538 2.457170 11 H 3.448760 4.165449 4.023997 2.777331 2.392546 12 C 2.676972 3.479582 2.777478 2.878870 2.676934 13 C 2.020703 2.457149 2.392475 2.676972 3.147149 14 H 3.199684 4.043067 2.922309 3.573659 3.199559 15 H 2.457149 2.631758 2.545264 3.479582 4.036752 16 H 2.392476 2.545264 3.106713 2.777479 3.448933 6 7 8 9 10 6 H 0.000000 7 H 2.437212 0.000000 8 H 3.056404 1.801464 0.000000 9 C 3.199561 2.457172 2.392544 0.000000 10 H 4.042890 2.631661 2.545415 1.076001 0.000000 11 H 2.922056 2.545420 3.106799 1.074245 1.801464 12 C 3.573660 3.479539 2.777329 1.389290 2.130199 13 C 3.199685 4.036813 3.448758 2.412718 3.378730 14 H 4.423703 4.042890 2.922052 2.121132 2.437213 15 H 4.043068 5.000224 4.165447 3.378713 4.251628 16 H 2.922311 4.165731 4.023995 2.706398 3.757501 11 12 13 14 15 11 H 0.000000 12 C 2.127483 0.000000 13 C 2.706344 1.389303 0.000000 14 H 3.056405 1.075862 2.121162 0.000000 15 H 3.757452 2.130188 1.076001 2.437216 0.000000 16 H 2.557462 2.127511 1.074250 3.056433 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977215 1.206370 -0.256628 2 1 0 -1.300708 2.125790 0.199221 3 1 0 -0.823177 1.278825 -1.317305 4 6 0 -1.412418 -0.000025 0.277576 5 6 0 -0.977212 -1.206347 -0.256750 6 1 0 -1.804147 -0.000095 1.279587 7 1 0 -1.300705 -2.125838 0.198956 8 1 0 -0.823078 -1.278636 -1.317419 9 6 0 0.977209 -1.206350 0.256750 10 1 0 1.300699 -2.125842 -0.198957 11 1 0 0.823077 -1.278639 1.317420 12 6 0 1.412418 -0.000027 -0.277576 13 6 0 0.977218 1.206368 0.256628 14 1 0 1.804145 -0.000098 -1.279588 15 1 0 1.300714 2.125786 -0.199221 16 1 0 0.823181 1.278823 1.317305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895967 4.0334761 2.4711677 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 231.7452041555 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) = -234.554473281 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -- 0.00318 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 1.22736 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 5.088270 0.362200 0.377030 0.566690 -0.046246 -0.054916 2 H 0.362200 0.574626 -0.042453 -0.028261 0.005822 -0.007563 3 H 0.377030 -0.042453 0.571779 -0.033444 -0.009260 0.005998 4 C 0.566690 -0.028261 -0.033444 4.786223 0.566712 0.379939 5 C -0.046246 0.005822 -0.009260 0.566712 5.088268 -0.054917 6 H -0.054916 -0.007563 0.005998 0.379939 -0.054917 0.617857 7 H 0.005822 -0.000231 -0.000096 -0.028260 0.362199 -0.007563 8 H -0.009261 -0.000096 0.005312 -0.033448 0.377030 0.005998 9 C -0.023382 0.000595 -0.000202 -0.038310 0.137289 -0.001119 10 H 0.000595 -0.000002 -0.000044 0.001938 -0.008699 -0.000045 11 H -0.000202 -0.000044 0.000080 -0.006973 -0.020606 0.001550 12 C -0.038312 0.001938 -0.006973 -0.052455 -0.038310 -0.000375 13 C 0.137322 -0.008701 -0.020609 -0.038312 -0.023382 -0.001117 14 H -0.001117 -0.000045 0.001549 -0.000375 -0.001119 0.000027 15 H -0.008701 -0.000770 -0.002029 0.001938 0.000595 -0.000045 16 H -0.020609 -0.002029 0.002257 -0.006973 -0.000202 0.001549 7 8 9 10 11 12 1 C 0.005822 -0.009261 -0.023382 0.000595 -0.000202 -0.038312 2 H -0.000231 -0.000096 0.000595 -0.000002 -0.000044 0.001938 3 H -0.000096 0.005312 -0.000202 -0.000044 0.000080 -0.006973 4 C -0.028260 -0.033448 -0.038310 0.001938 -0.006973 -0.052455 5 C 0.362199 0.377030 0.137289 -0.008699 -0.020606 -0.038310 6 H -0.007563 0.005998 -0.001119 -0.000045 0.001550 -0.000375 7 H 0.574621 -0.042453 -0.008699 -0.000771 -0.002027 0.001938 8 H -0.042453 0.571780 -0.020606 -0.002027 0.002257 -0.006974 9 C -0.008699 -0.020606 5.088269 0.362199 0.377030 0.566712 10 H -0.000771 -0.002027 0.362199 0.574621 -0.042453 -0.028260 11 H -0.002027 0.002257 0.377030 -0.042453 0.571780 -0.033448 12 C 0.001938 -0.006974 0.566712 -0.028260 -0.033448 4.786223 13 C 0.000595 -0.000202 -0.046245 0.005822 -0.009261 0.566690 14 H -0.000045 0.001550 -0.054917 -0.007563 0.005998 0.379939 15 H -0.000002 -0.000044 0.005822 -0.000231 -0.000096 -0.028261 16 H -0.000044 0.000080 -0.009260 -0.000096 0.005312 -0.033444 13 14 15 16 1 C 0.137322 -0.001117 -0.008701 -0.020609 2 H -0.008701 -0.000045 -0.000770 -0.002029 3 H -0.020609 0.001549 -0.002029 0.002257 4 C -0.038312 -0.000375 0.001938 -0.006973 5 C -0.023382 -0.001119 0.000595 -0.000202 6 H -0.001117 0.000027 -0.000045 0.001549 7 H 0.000595 -0.000045 -0.000002 -0.000044 8 H -0.000202 0.001550 -0.000044 0.000080 9 C -0.046245 -0.054917 0.005822 -0.009260 10 H 0.005822 -0.007563 -0.000231 -0.000096 11 H -0.009261 0.005998 -0.000096 0.005312 12 C 0.566690 0.379939 -0.028261 -0.033444 13 C 5.088270 -0.054916 0.362200 0.377030 14 H -0.054916 0.617857 -0.007563 0.005998 15 H 0.362200 -0.007563 0.574626 -0.042453 16 H 0.377030 0.005998 -0.042453 0.571779 Mulliken charges: 1 1 C -0.335183 2 H 0.145015 3 H 0.151108 4 C -0.036630 5 C -0.335175 6 H 0.114743 7 H 0.145017 8 H 0.151105 9 C -0.335175 10 H 0.145017 11 H 0.151105 12 C -0.036630 13 C -0.335183 14 H 0.114743 15 H 0.145015 16 H 0.151108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039061 4 C 0.078113 5 C -0.039053 9 C -0.039053 12 C 0.078113 13 C -0.039061 Electronic spatial extent (au): = 567.6676 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= 1.7966 XY= 0.0000 XZ= -1.7052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7605 YYYY= -312.5115 ZZZZ= -90.7455 XXXY= 0.0001 XXXZ= -10.3602 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5127 ZZZY= 0.0000 XXYY= -110.9570 XXZZ= -72.9772 YYZZ= -69.1476 XXYZ= 0.0000 YYXZ= -3.5260 ZZXY= 0.0000 N-N= 2.317452041555D+02 E-N=-1.005885132167D+03 KE= 2.325119743954D+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 0.005850068 -0.002108871 -0.004192693 2 1 -0.003752287 -0.008005225 -0.002746879 3 1 0.000706340 -0.001026187 0.009236632 4 6 -0.009040260 -0.000000325 0.004128250 5 6 0.005842467 0.002108779 -0.004195830 6 1 -0.002577365 -0.000001440 -0.009829583 7 1 -0.003752631 0.008004568 -0.002745950 8 1 0.000710212 0.001028649 0.009239623 9 6 -0.005842338 0.002107460 0.004195500 10 1 0.003752782 0.008004888 0.002746112 11 1 -0.000710268 0.001028655 -0.009239169 12 6 0.009039988 0.000000799 -0.004128277 13 6 -0.005850066 -0.002108591 0.004192533 14 1 0.002577330 -0.000001435 0.009829430 15 1 0.003752389 -0.008005498 0.002746999 16 1 -0.000706360 -0.001026224 -0.009236699 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829583 RMS 0.005242715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012593636 RMS 0.004209199 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071752 RMS(Int)= 0.00014007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978402 -1.206420 0.256946 2 1 0 -1.302161 -2.125793 -0.198809 3 1 0 -0.824411 -1.278849 1.317632 4 6 0 -1.413045 0.000061 -0.277475 5 6 0 -0.977329 1.206297 0.256675 6 1 0 -1.804726 0.000191 -1.279504 7 1 0 -1.300513 2.125834 -0.199155 8 1 0 -0.823248 1.278612 1.317350 9 6 0 0.977320 1.206305 -0.256675 10 1 0 1.300495 2.125844 0.199156 11 1 0 0.823241 1.278619 -1.317351 12 6 0 1.413045 0.000071 0.277475 13 6 0 0.978411 -1.206413 -0.256946 14 1 0 1.804724 0.000204 1.279505 15 1 0 1.302177 -2.125783 0.198809 16 1 0 0.824421 -1.278843 -1.317632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801431 0.000000 4 C 1.389287 2.130198 2.127549 0.000000 5 C 2.412717 3.378728 2.706467 1.389305 0.000000 6 H 2.121180 2.437270 3.056481 1.075861 2.121114 7 H 3.378714 4.251628 3.757551 2.130190 1.076002 8 H 2.706273 3.757402 2.557461 2.127444 1.074245 9 C 3.147999 4.037606 3.449734 2.677555 2.020936 10 H 4.037413 5.000862 4.166311 3.479861 2.457104 11 H 3.449602 4.166353 4.024741 2.777954 2.392665 12 C 2.678630 3.481162 2.779167 2.880061 2.677555 13 C 2.023166 2.459604 2.394725 2.678631 3.147999 14 H 3.201150 4.044504 2.924001 3.574664 3.200103 15 H 2.459604 2.634517 2.547831 3.481163 4.037605 16 H 2.394726 2.547831 3.108579 2.779168 3.449734 6 7 8 9 10 6 H 0.000000 7 H 2.437159 0.000000 8 H 3.056356 1.801487 0.000000 9 C 3.200105 2.457106 2.392662 0.000000 10 H 4.043172 2.631330 2.545279 1.076001 0.000000 11 H 2.922674 2.545284 3.106860 1.074245 1.801488 12 C 3.574665 3.479862 2.777951 1.389306 2.130191 13 C 3.201151 4.037414 3.449599 2.412718 3.378714 14 H 4.424552 4.043172 2.922670 2.121115 2.437160 15 H 4.044506 5.000863 4.166351 3.378729 4.251628 16 H 2.924003 4.166313 4.024739 2.706467 3.757551 11 12 13 14 15 11 H 0.000000 12 C 2.127445 0.000000 13 C 2.706275 1.389287 0.000000 14 H 3.056357 1.075862 2.121180 0.000000 15 H 3.757403 2.130197 1.076001 2.437269 0.000000 16 H 2.557462 2.127549 1.074250 3.056481 1.801430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978405 1.206406 -0.256946 2 1 0 -1.302167 2.125778 0.198809 3 1 0 -0.824414 1.278835 -1.317632 4 6 0 -1.413045 -0.000077 0.277475 5 6 0 -0.977326 -1.206311 -0.256675 6 1 0 -1.804726 -0.000208 1.279505 7 1 0 -1.300508 -2.125850 0.199156 8 1 0 -0.823245 -1.278626 -1.317350 9 6 0 0.977323 -1.206314 0.256675 10 1 0 1.300501 -2.125853 -0.199156 11 1 0 0.823245 -1.278629 1.317351 12 6 0 1.413045 -0.000080 -0.277475 13 6 0 0.978408 1.206404 0.256946 14 1 0 1.804724 -0.000212 -1.279505 15 1 0 1.302172 2.125775 -0.198809 16 1 0 0.824418 1.278833 1.317632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895133 4.0295652 2.4697234 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 231.7022558436 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: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.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) = -234.554486758 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 0.005706070 -0.002014766 -0.004248512 2 1 -0.003708552 -0.008004575 -0.002771087 3 1 0.000794792 -0.001010153 0.009218688 4 6 -0.008882844 -0.000191927 0.004131461 5 6 0.005975051 0.002192750 -0.004168473 6 1 -0.002580001 -0.000009514 -0.009830210 7 1 -0.003757752 0.008006597 -0.002737395 8 1 0.000703694 0.001031536 0.009243584 9 6 -0.005974963 0.002191478 0.004168121 10 1 0.003757907 0.008006919 0.002737564 11 1 -0.000703744 0.001031538 -0.009243128 12 6 0.008882626 -0.000190804 -0.004131478 13 6 -0.005706110 -0.002014532 0.004248331 14 1 0.002579973 -0.000009509 0.009830074 15 1 0.003708659 -0.008004851 0.002771215 16 1 -0.000794806 -0.001010186 -0.009218754 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830210 RMS 0.005230967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012677194 RMS 0.004201272 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 -0.977326 -1.206324 0.256553 2 1 0 -1.300505 -2.125792 -0.199420 3 1 0 -0.823341 -1.278805 1.317236 4 6 0 -1.413045 -0.000019 -0.277475 5 6 0 -0.978405 1.206393 0.257068 6 1 0 -1.804726 -0.000011 -1.279504 7 1 0 -1.302169 2.125835 -0.198544 8 1 0 -0.824318 1.278656 1.317746 9 6 0 0.978396 1.206401 -0.257068 10 1 0 1.302151 2.125845 0.198545 11 1 0 0.824311 1.278663 -1.317747 12 6 0 1.413045 -0.000009 0.277475 13 6 0 0.977335 -1.206317 -0.256553 14 1 0 1.804724 0.000002 1.279505 15 1 0 1.300521 -2.125782 0.199420 16 1 0 0.823351 -1.278799 -1.317236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801477 0.000000 4 C 1.389319 2.130180 2.127474 0.000000 5 C 2.412717 3.378697 2.706328 1.389273 0.000000 6 H 2.121144 2.437164 3.056385 1.075861 2.121149 7 H 3.378745 4.251628 3.757451 2.130207 1.076002 8 H 2.706412 3.757501 2.557461 2.127519 1.074245 9 C 3.147999 4.037354 3.449774 2.678592 2.023216 10 H 4.037664 5.000862 4.166633 3.481118 2.459625 11 H 3.449562 4.166031 4.024741 2.779020 2.394796 12 C 2.677593 3.479904 2.778101 2.880061 2.678592 13 C 2.020886 2.457083 2.392594 2.677593 3.147998 14 H 3.200227 4.043349 2.922926 3.574664 3.201026 15 H 2.457083 2.631428 2.545128 3.479905 4.037353 16 H 2.392594 2.545128 3.106774 2.778102 3.449774 6 7 8 9 10 6 H 0.000000 7 H 2.437265 0.000000 8 H 3.056452 1.801441 0.000000 9 C 3.201027 2.459626 2.394794 0.000000 10 H 4.044327 2.634420 2.547982 1.076001 0.000000 11 H 2.923749 2.547987 3.108665 1.074245 1.801441 12 C 3.574665 3.481120 2.779018 1.389274 2.130208 13 C 3.200229 4.037665 3.449559 2.412718 3.378746 14 H 4.424552 4.044327 2.923744 2.121150 2.437266 15 H 4.043350 5.000863 4.166028 3.378697 4.251628 16 H 2.922929 4.166635 4.024739 2.706329 3.757452 11 12 13 14 15 11 H 0.000000 12 C 2.127520 0.000000 13 C 2.706413 1.389319 0.000000 14 H 3.056453 1.075862 2.121144 0.000000 15 H 3.757502 2.130180 1.076001 2.437163 0.000000 16 H 2.557462 2.127474 1.074250 3.056385 1.801477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977329 1.206333 -0.256553 2 1 0 -1.300511 2.125801 0.199420 3 1 0 -0.823345 1.278815 -1.317236 4 6 0 -1.413045 0.000028 0.277475 5 6 0 -0.978402 -1.206384 -0.257068 6 1 0 -1.804726 0.000019 1.279504 7 1 0 -1.302164 -2.125826 0.198544 8 1 0 -0.824315 -1.278646 -1.317746 9 6 0 0.978399 -1.206386 0.257068 10 1 0 1.302157 -2.125830 -0.198545 11 1 0 0.824314 -1.278648 1.317747 12 6 0 1.413045 0.000025 -0.277475 13 6 0 0.977332 1.206331 0.256553 14 1 0 1.804724 0.000015 -1.279505 15 1 0 1.300516 2.125798 -0.199420 16 1 0 0.823348 1.278813 1.317236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895133 4.0295652 2.4697235 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 231.7022569003 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: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.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) = -234.554486776 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 0.005982650 -0.002192798 -0.004165336 2 1 -0.003757399 -0.008007222 -0.002738310 3 1 0.000699805 -0.001029075 0.009240556 4 6 -0.008882807 0.000191185 0.004131528 5 6 0.005698429 0.002014613 -0.004251656 6 1 -0.002580005 0.000006653 -0.009830217 7 1 -0.003708910 0.008003967 -0.002770174 8 1 0.000798649 0.001012625 0.009221692 9 6 -0.005698344 0.002013346 0.004251303 10 1 0.003709066 0.008004288 0.002770344 11 1 -0.000798698 0.001012626 -0.009221237 12 6 0.008882591 0.000192308 -0.004131545 13 6 -0.005982692 -0.002192569 0.004165153 14 1 0.002579978 0.000006658 0.009830082 15 1 0.003757506 -0.008007498 0.002738438 16 1 -0.000699818 -0.001029108 -0.009240621 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830217 RMS 0.005230986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012675699 RMS 0.004201266 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 0.07982 0.07991 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 0.45851 Eigenvalues --- 0.47441 0.47538 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.61121 -0.60460 0.11262 0.11262 -0.10950 A18 D41 D2 D33 D16 1 -0.10950 -0.09451 -0.09451 -0.09316 -0.09316 RFO step: Lambda0=4.257732742D-07 Lambda=-4.20684526D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669851 RMS(Int)= 0.00012911 Iteration 2 RMS(Cart)= 0.00008181 RMS(Int)= 0.00005244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00914 0.00000 0.02475 0.02475 2.05809 R2 2.03004 0.00928 0.00000 0.02499 0.02499 2.05502 R3 2.62540 0.01259 0.00000 0.02583 0.02583 2.65123 R4 3.81858 0.00276 0.00000 0.00635 0.00636 3.82493 R5 2.62538 0.01259 0.00000 0.02659 0.02659 2.65197 R6 2.03308 0.01010 0.00000 0.02737 0.02737 2.06045 R7 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 R8 2.03003 0.00929 0.00000 0.02503 0.02503 2.05506 R9 3.81867 0.00276 0.00000 0.00018 0.00017 3.81884 R10 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 R11 2.03003 0.00929 0.00000 0.02503 0.02503 2.05506 R12 2.62538 0.01259 0.00000 0.02659 0.02659 2.65197 R13 2.62540 0.01259 0.00000 0.02583 0.02583 2.65123 R14 2.03308 0.01010 0.00000 0.02737 0.02737 2.06045 R15 2.03335 0.00914 0.00000 0.02475 0.02475 2.05809 R16 2.03004 0.00928 0.00000 0.02499 0.02499 2.05502 A1 1.98644 -0.00041 0.00000 -0.00759 -0.00763 1.97881 A2 2.07705 0.00003 0.00000 0.00109 0.00098 2.07803 A3 1.75501 0.00087 0.00000 0.01008 0.01005 1.76506 A4 2.07503 -0.00031 0.00000 -0.00456 -0.00460 2.07043 A5 1.68313 -0.00028 0.00000 -0.00096 -0.00092 1.68221 A6 1.77758 0.00060 0.00000 0.01000 0.00994 1.78752 A7 2.10363 0.00014 0.00000 0.00279 0.00263 2.10625 A8 2.06262 -0.00024 0.00000 -0.00578 -0.00588 2.05673 A9 2.06259 -0.00023 0.00000 -0.00576 -0.00585 2.05674 A10 2.07709 0.00003 0.00000 0.00075 0.00060 2.07769 A11 2.07501 -0.00031 0.00000 -0.00500 -0.00505 2.06996 A12 1.77751 0.00060 0.00000 0.01114 0.01108 1.78859 A13 1.98646 -0.00041 0.00000 -0.00793 -0.00798 1.97848 A14 1.75499 0.00087 0.00000 0.00998 0.00996 1.76495 A15 1.68316 -0.00028 0.00000 -0.00002 0.00002 1.68318 A16 1.75499 0.00087 0.00000 0.00998 0.00996 1.76495 A17 1.68317 -0.00028 0.00000 -0.00002 0.00002 1.68318 A18 1.77751 0.00060 0.00000 0.01114 0.01108 1.78859 A19 1.98646 -0.00041 0.00000 -0.00793 -0.00798 1.97848 A20 2.07709 0.00003 0.00000 0.00075 0.00060 2.07769 A21 2.07501 -0.00031 0.00000 -0.00500 -0.00505 2.06996 A22 2.10363 0.00014 0.00000 0.00279 0.00263 2.10625 A23 2.06259 -0.00023 0.00000 -0.00576 -0.00585 2.05674 A24 2.06262 -0.00024 0.00000 -0.00578 -0.00588 2.05673 A25 1.77758 0.00060 0.00000 0.01000 0.00994 1.78752 A26 1.75502 0.00087 0.00000 0.01008 0.01005 1.76506 A27 1.68313 -0.00028 0.00000 -0.00096 -0.00093 1.68221 A28 2.07705 0.00003 0.00000 0.00109 0.00098 2.07803 A29 2.07503 -0.00031 0.00000 -0.00456 -0.00460 2.07043 A30 1.98644 -0.00041 0.00000 -0.00759 -0.00763 1.97881 D1 -3.10220 -0.00023 0.00000 0.00303 0.00303 -3.09917 D2 -0.31503 -0.00130 0.00000 -0.02569 -0.02568 -0.34070 D3 0.62519 0.00116 0.00000 0.02580 0.02577 0.65096 D4 -2.87082 0.00009 0.00000 -0.00292 -0.00294 -2.87376 D5 -1.19476 0.00123 0.00000 0.02236 0.02236 -1.17240 D6 1.59241 0.00016 0.00000 -0.00636 -0.00635 1.58607 D7 3.10380 -0.00007 0.00000 -0.00307 -0.00308 3.10072 D8 -1.03449 0.00050 0.00000 0.00543 0.00549 -1.02900 D9 0.98562 0.00019 0.00000 -0.00055 -0.00053 0.98510 D10 -1.15927 -0.00038 0.00000 -0.00905 -0.00909 -1.16836 D11 0.98562 0.00019 0.00000 -0.00055 -0.00053 0.98510 D12 3.00574 -0.00011 0.00000 -0.00653 -0.00654 2.99920 D13 0.95891 -0.00064 0.00000 -0.01156 -0.01164 0.94727 D14 3.10380 -0.00007 0.00000 -0.00307 -0.00308 3.10072 D15 -1.15927 -0.00038 0.00000 -0.00905 -0.00909 -1.16836 D16 3.10224 0.00023 0.00000 -0.00192 -0.00194 3.10029 D17 -0.62508 -0.00116 0.00000 -0.02688 -0.02684 -0.65192 D18 1.19486 -0.00124 0.00000 -0.02174 -0.02177 1.17309 D19 0.31506 0.00130 0.00000 0.02680 0.02677 0.34183 D20 2.87093 -0.00009 0.00000 0.00185 0.00187 2.87280 D21 -1.59232 -0.00016 0.00000 0.00698 0.00695 -1.58537 D22 -3.10405 0.00007 0.00000 0.00313 0.00313 -3.10092 D23 1.15899 0.00038 0.00000 0.00923 0.00927 1.16826 D24 -0.95916 0.00064 0.00000 0.01162 0.01168 -0.94747 D25 1.03423 -0.00050 0.00000 -0.00535 -0.00543 1.02881 D26 -0.98591 -0.00019 0.00000 0.00075 0.00072 -0.98519 D27 -3.10405 0.00007 0.00000 0.00313 0.00313 -3.10092 D28 -0.98591 -0.00019 0.00000 0.00075 0.00072 -0.98519 D29 -3.00605 0.00012 0.00000 0.00685 0.00686 -2.99919 D30 1.15899 0.00038 0.00000 0.00923 0.00927 1.16826 D31 1.19486 -0.00124 0.00000 -0.02174 -0.02177 1.17309 D32 -1.59232 -0.00016 0.00000 0.00698 0.00695 -1.58537 D33 3.10223 0.00023 0.00000 -0.00192 -0.00194 3.10029 D34 0.31506 0.00130 0.00000 0.02680 0.02677 0.34183 D35 -0.62508 -0.00116 0.00000 -0.02687 -0.02684 -0.65192 D36 2.87093 -0.00009 0.00000 0.00185 0.00187 2.87280 D37 -1.19476 0.00123 0.00000 0.02236 0.02236 -1.17240 D38 -3.10220 -0.00023 0.00000 0.00303 0.00303 -3.09917 D39 0.62519 0.00116 0.00000 0.02580 0.02577 0.65096 D40 1.59241 0.00016 0.00000 -0.00636 -0.00635 1.58607 D41 -0.31503 -0.00130 0.00000 -0.02569 -0.02567 -0.34071 D42 -2.87082 0.00009 0.00000 -0.00292 -0.00294 -2.87376 Item Value Threshold Converged? Maximum Force 0.012594 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.045000 0.001800 NO RMS Displacement 0.016668 0.001200 NO Predicted change in Energy=-2.143726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979714 -1.219338 0.253700 2 1 0 -1.315067 -2.149606 -0.202667 3 1 0 -0.826526 -1.296219 1.327580 4 6 0 -1.428438 -0.000020 -0.275672 5 6 0 -0.978132 1.219291 0.253410 6 1 0 -1.819924 0.000027 -1.293312 7 1 0 -1.313414 2.149630 -0.202872 8 1 0 -0.825864 1.296167 1.327439 9 6 0 0.978123 1.219298 -0.253410 10 1 0 1.313397 2.149640 0.202873 11 1 0 0.825855 1.296174 -1.327439 12 6 0 1.428438 -0.000009 0.275672 13 6 0 0.979723 -1.219331 -0.253700 14 1 0 1.819923 0.000041 1.293312 15 1 0 1.315083 -2.149596 0.202667 16 1 0 0.826536 -1.296212 -1.327580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089096 0.000000 3 H 1.087472 1.818955 0.000000 4 C 1.402970 2.153811 2.147754 0.000000 5 C 2.438630 3.416284 2.739455 1.403361 0.000000 6 H 2.141507 2.462785 3.088069 1.090345 2.141861 7 H 3.416103 4.299236 3.801738 2.153956 1.089100 8 H 2.739407 3.801828 2.592386 2.147827 1.087489 9 C 3.168160 4.075636 3.476221 2.697920 2.020842 10 H 4.075654 5.055374 4.209297 3.516775 2.473704 11 H 3.476763 4.209758 4.062018 2.805026 2.399868 12 C 2.699341 3.518010 2.805625 2.909592 2.697919 13 C 2.024068 2.476707 2.401852 2.699341 3.168159 14 H 3.225779 4.084985 2.947059 3.607432 3.224450 15 H 2.476707 2.661200 2.565184 3.518010 4.075636 16 H 2.401852 2.565185 3.127697 2.805625 3.476221 6 7 8 9 10 6 H 0.000000 7 H 2.463007 0.000000 8 H 3.088117 1.818778 0.000000 9 C 3.224451 2.473704 2.399867 0.000000 10 H 4.083761 2.657963 2.563104 1.089100 0.000000 11 H 2.946406 2.563106 3.126748 1.087489 1.818779 12 C 3.607433 3.516775 2.805025 1.403361 2.153956 13 C 3.225779 4.075654 3.476762 2.438630 3.416103 14 H 4.465323 4.083761 2.946403 2.141860 2.463007 15 H 4.084985 5.055374 4.209756 3.416284 4.299236 16 H 2.947060 4.209297 4.062017 2.739455 3.801738 11 12 13 14 15 11 H 0.000000 12 C 2.147827 0.000000 13 C 2.739407 1.402970 0.000000 14 H 3.088117 1.090345 2.141507 0.000000 15 H 3.801828 2.153811 1.089096 2.462785 0.000000 16 H 2.592386 2.147754 1.087472 3.088069 1.818956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978943 1.219319 -0.256684 2 1 0 -1.315690 2.149585 0.198659 3 1 0 -0.822484 1.296201 -1.330092 4 6 0 -1.429272 -0.000001 0.271319 5 6 0 -0.977349 -1.219310 -0.256389 6 1 0 -1.823856 -0.000051 1.287761 7 1 0 -1.314014 -2.149651 0.198869 8 1 0 -0.821808 -1.296185 -1.329949 9 6 0 0.977353 -1.219306 0.256389 10 1 0 1.314022 -2.149646 -0.198870 11 1 0 0.821814 -1.296182 1.329949 12 6 0 1.429271 0.000004 -0.271319 13 6 0 0.978939 1.219323 0.256684 14 1 0 1.823855 -0.000044 -1.287761 15 1 0 1.315682 2.149590 -0.198659 16 1 0 0.822480 1.296203 1.330092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5001169 3.9821658 2.4281288 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 229.6733124412 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: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.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) = -234.556660228 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 0.002443971 0.000587976 -0.001485970 2 1 -0.000800480 0.000248575 0.000393055 3 1 -0.000656735 -0.000133550 0.000152000 4 6 -0.003311042 -0.000156939 0.001510473 5 6 0.002865122 -0.000442889 -0.001493777 6 1 0.000602045 0.000005250 -0.000253037 7 1 -0.000849813 -0.000245897 0.000410291 8 1 -0.000727413 0.000137468 0.000175666 9 6 -0.002865111 -0.000442988 0.001493733 10 1 0.000849849 -0.000245867 -0.000410302 11 1 0.000727342 0.000137508 -0.000175643 12 6 0.003311019 -0.000156822 -0.001510409 13 6 -0.002443932 0.000587955 0.001485949 14 1 -0.000602020 0.000005206 0.000253019 15 1 0.000800459 0.000248567 -0.000393059 16 1 0.000656738 -0.000133551 -0.000151989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311042 RMS 0.001219933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912755 RMS 0.000367414 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 0.43268 0.45921 Eigenvalues --- 0.47441 0.48157 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A18 A25 1 0.62203 -0.59668 -0.11246 -0.11246 0.10820 A6 D19 D34 D1 D38 1 0.10820 -0.09746 -0.09746 -0.09105 -0.09105 RFO step: Lambda0=2.578469106D-06 Lambda=-1.65574428D-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)= 0.02187341 RMS(Int)= 0.00152965 Iteration 2 RMS(Cart)= 0.00113490 RMS(Int)= 0.00117283 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00117283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 -0.00013 0.00000 0.00143 0.00143 2.05953 R2 2.05502 0.00006 0.00000 0.00290 0.00290 2.05792 R3 2.65123 -0.00043 0.00000 0.00538 0.00540 2.65663 R4 3.82493 0.00023 0.00000 -0.19235 -0.19234 3.63260 R5 2.65197 -0.00026 0.00000 0.00435 0.00433 2.65630 R6 2.06045 0.00003 0.00000 0.00213 0.00213 2.06258 R7 2.05810 -0.00012 0.00000 0.00148 0.00148 2.05958 R8 2.05506 0.00008 0.00000 0.00292 0.00292 2.05797 R9 3.81884 0.00004 0.00000 -0.16359 -0.16360 3.65523 R10 2.05810 -0.00012 0.00000 0.00148 0.00148 2.05958 R11 2.05506 0.00008 0.00000 0.00292 0.00292 2.05797 R12 2.65197 -0.00026 0.00000 0.00434 0.00432 2.65629 R13 2.65123 -0.00043 0.00000 0.00537 0.00540 2.65662 R14 2.06045 0.00003 0.00000 0.00212 0.00212 2.06258 R15 2.05809 -0.00013 0.00000 0.00143 0.00143 2.05952 R16 2.05502 0.00006 0.00000 0.00290 0.00290 2.05792 A1 1.97881 -0.00009 0.00000 -0.02468 -0.02677 1.95204 A2 2.07803 -0.00044 0.00000 -0.02393 -0.02607 2.05196 A3 1.76506 0.00059 0.00000 0.03263 0.03266 1.79772 A4 2.07043 -0.00007 0.00000 -0.01778 -0.02068 2.04975 A5 1.68221 0.00010 0.00000 0.03301 0.03325 1.71546 A6 1.78752 0.00037 0.00000 0.04814 0.04878 1.83630 A7 2.10625 -0.00042 0.00000 -0.02318 -0.02657 2.07968 A8 2.05673 0.00011 0.00000 -0.00865 -0.01041 2.04632 A9 2.05674 0.00009 0.00000 -0.00868 -0.01046 2.04628 A10 2.07769 -0.00045 0.00000 -0.02320 -0.02516 2.05253 A11 2.06996 -0.00010 0.00000 -0.01724 -0.01992 2.05004 A12 1.78859 0.00038 0.00000 0.04311 0.04368 1.83226 A13 1.97848 -0.00010 0.00000 -0.02441 -0.02647 1.95201 A14 1.76495 0.00059 0.00000 0.03536 0.03534 1.80029 A15 1.68318 0.00016 0.00000 0.03249 0.03277 1.71596 A16 1.76495 0.00059 0.00000 0.03536 0.03534 1.80029 A17 1.68318 0.00016 0.00000 0.03249 0.03277 1.71595 A18 1.78859 0.00038 0.00000 0.04310 0.04367 1.83226 A19 1.97848 -0.00010 0.00000 -0.02441 -0.02648 1.95201 A20 2.07769 -0.00045 0.00000 -0.02319 -0.02516 2.05253 A21 2.06996 -0.00010 0.00000 -0.01723 -0.01991 2.05005 A22 2.10625 -0.00042 0.00000 -0.02318 -0.02657 2.07968 A23 2.05674 0.00009 0.00000 -0.00867 -0.01045 2.04629 A24 2.05673 0.00011 0.00000 -0.00865 -0.01041 2.04632 A25 1.78752 0.00037 0.00000 0.04814 0.04877 1.83629 A26 1.76506 0.00059 0.00000 0.03263 0.03266 1.79772 A27 1.68221 0.00010 0.00000 0.03301 0.03325 1.71546 A28 2.07803 -0.00044 0.00000 -0.02392 -0.02606 2.05196 A29 2.07043 -0.00007 0.00000 -0.01778 -0.02068 2.04975 A30 1.97881 -0.00009 0.00000 -0.02468 -0.02677 1.95203 D1 -3.09917 -0.00022 0.00000 0.01601 0.01643 -3.08274 D2 -0.34070 -0.00083 0.00000 -0.10291 -0.10190 -0.44260 D3 0.65096 0.00088 0.00000 0.14081 0.13957 0.79053 D4 -2.87376 0.00027 0.00000 0.02189 0.02124 -2.85252 D5 -1.17240 0.00056 0.00000 0.07795 0.07742 -1.09498 D6 1.58607 -0.00005 0.00000 -0.04097 -0.04091 1.54516 D7 3.10072 0.00004 0.00000 -0.00716 -0.00720 3.09352 D8 -1.02900 -0.00007 0.00000 -0.00213 -0.00147 -1.03047 D9 0.98510 -0.00001 0.00000 -0.01182 -0.01185 0.97325 D10 -1.16836 0.00010 0.00000 -0.01684 -0.01757 -1.18594 D11 0.98510 -0.00001 0.00000 -0.01181 -0.01184 0.97325 D12 2.99920 0.00005 0.00000 -0.02150 -0.02222 2.97698 D13 0.94727 0.00015 0.00000 -0.01218 -0.01293 0.93433 D14 3.10072 0.00004 0.00000 -0.00715 -0.00720 3.09353 D15 -1.16836 0.00010 0.00000 -0.01684 -0.01758 -1.18594 D16 3.10029 0.00026 0.00000 -0.01950 -0.01985 3.08045 D17 -0.65192 -0.00091 0.00000 -0.14099 -0.13978 -0.79170 D18 1.17309 -0.00052 0.00000 -0.08169 -0.08110 1.09199 D19 0.34183 0.00087 0.00000 0.09942 0.09847 0.44030 D20 2.87280 -0.00031 0.00000 -0.02207 -0.02146 2.85134 D21 -1.58537 0.00008 0.00000 0.03723 0.03721 -1.54816 D22 -3.10092 -0.00003 0.00000 0.00987 0.01003 -3.09089 D23 1.16826 -0.00010 0.00000 0.01878 0.01949 1.18775 D24 -0.94747 -0.00014 0.00000 0.01491 0.01579 -0.93169 D25 1.02881 0.00009 0.00000 0.00483 0.00428 1.03309 D26 -0.98519 0.00001 0.00000 0.01374 0.01374 -0.97145 D27 -3.10092 -0.00003 0.00000 0.00987 0.01003 -3.09089 D28 -0.98519 0.00001 0.00000 0.01374 0.01374 -0.97145 D29 -2.99919 -0.00006 0.00000 0.02265 0.02320 -2.97599 D30 1.16826 -0.00010 0.00000 0.01878 0.01949 1.18775 D31 1.17309 -0.00052 0.00000 -0.08168 -0.08109 1.09200 D32 -1.58537 0.00008 0.00000 0.03723 0.03721 -1.54816 D33 3.10029 0.00026 0.00000 -0.01949 -0.01983 3.08046 D34 0.34183 0.00087 0.00000 0.09942 0.09847 0.44030 D35 -0.65192 -0.00091 0.00000 -0.14097 -0.13976 -0.79168 D36 2.87280 -0.00031 0.00000 -0.02207 -0.02146 2.85135 D37 -1.17240 0.00056 0.00000 0.07794 0.07740 -1.09499 D38 -3.09917 -0.00022 0.00000 0.01600 0.01642 -3.08275 D39 0.65096 0.00088 0.00000 0.14079 0.13955 0.79051 D40 1.58607 -0.00005 0.00000 -0.04097 -0.04091 1.54516 D41 -0.34071 -0.00083 0.00000 -0.10291 -0.10189 -0.44260 D42 -2.87376 0.00027 0.00000 0.02188 0.02124 -2.85252 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.091844 0.001800 NO RMS Displacement 0.022178 0.001200 NO Predicted change in Energy=-8.477496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931112 -1.211806 0.238359 2 1 0 -1.298410 -2.135859 -0.207737 3 1 0 -0.816860 -1.300405 1.317723 4 6 0 -1.439987 -0.000597 -0.262017 5 6 0 -0.937108 1.212592 0.239127 6 1 0 -1.813122 -0.001138 -1.287726 7 1 0 -1.306942 2.135432 -0.207457 8 1 0 -0.824223 1.301715 1.318621 9 6 0 0.937102 1.212596 -0.239127 10 1 0 1.306929 2.135439 0.207453 11 1 0 0.824214 1.301716 -1.318621 12 6 0 1.439981 -0.000586 0.262022 13 6 0 0.931125 -1.211796 -0.238359 14 1 0 1.813113 -0.001125 1.287730 15 1 0 1.298429 -2.135847 0.207733 16 1 0 0.816871 -1.300393 -1.317723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089854 0.000000 3 H 1.089005 1.804689 0.000000 4 C 1.405830 2.140638 2.138543 0.000000 5 C 2.424406 3.397403 2.737331 1.405653 0.000000 6 H 2.138362 2.447107 3.077174 1.091471 2.138182 7 H 3.397647 4.271299 3.790953 2.140864 1.089884 8 H 2.737916 3.790981 2.602131 2.138597 1.089033 9 C 3.097732 4.026244 3.437344 2.668879 1.934267 10 H 4.026641 5.020374 4.189058 3.511211 2.426593 11 H 3.438480 4.190049 4.051477 2.817629 2.353035 12 C 2.662648 3.504118 2.810224 2.927257 2.668872 13 C 1.922287 2.413639 2.341942 2.662655 3.097732 14 H 3.177688 4.058951 2.933562 3.603384 3.183771 15 H 2.413637 2.629864 2.530709 3.504123 4.026246 16 H 2.341940 2.530709 3.100751 2.810230 3.437342 6 7 8 9 10 6 H 0.000000 7 H 2.447066 0.000000 8 H 3.077075 1.804720 0.000000 9 C 3.183778 2.426594 2.353038 0.000000 10 H 4.066355 2.646596 2.543934 1.089883 0.000000 11 H 2.941755 2.543932 3.110046 1.089033 1.804719 12 C 3.603387 3.511206 2.817625 1.405649 2.140861 13 C 3.177696 4.026640 3.438484 2.424399 3.397640 14 H 4.447759 4.066350 2.941750 2.138178 2.447065 15 H 4.058956 5.020374 4.190055 3.397397 4.271295 16 H 2.933569 4.189053 4.051477 2.737323 3.790945 11 12 13 14 15 11 H 0.000000 12 C 2.138596 0.000000 13 C 2.737907 1.405825 0.000000 14 H 3.077073 1.091469 2.138358 0.000000 15 H 3.790972 2.140636 1.089853 2.447107 0.000000 16 H 2.602119 2.138541 1.089005 3.077171 1.804688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928139 1.211849 -0.249685 2 1 0 -1.300845 2.135901 0.191903 3 1 0 -0.800744 1.300447 -1.327577 4 6 0 -1.443073 0.000639 0.244454 5 6 0 -0.934125 -1.212550 -0.250526 6 1 0 -1.828677 0.001181 1.265540 7 1 0 -1.309372 -2.135390 0.191519 8 1 0 -0.808096 -1.301673 -1.328564 9 6 0 0.934119 -1.212553 0.250527 10 1 0 1.309360 -2.135397 -0.191513 11 1 0 0.808087 -1.301673 1.328566 12 6 0 1.443066 0.000629 -0.244458 13 6 0 0.928151 1.211838 0.249686 14 1 0 1.828668 0.001168 -1.265543 15 1 0 1.300863 2.135889 -0.191897 16 1 0 0.800756 1.300435 1.327579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674912 4.1176472 2.4825339 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 231.6442798418 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: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.005653 0.000003 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) = -234.556475726 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000516172 -0.005338621 0.004075768 2 1 0.000322558 -0.000771455 -0.000113075 3 1 0.000025174 -0.000056062 0.000397567 4 6 0.003374440 0.001061278 -0.006130799 5 6 -0.001904885 0.004347979 0.003671263 6 1 -0.000924230 -0.000007993 0.000579252 7 1 0.000602278 0.000746944 -0.000270295 8 1 0.000602728 0.000017927 0.000250523 9 6 0.001902787 0.004351126 -0.003672411 10 1 -0.000602234 0.000747156 0.000270651 11 1 -0.000602406 0.000017614 -0.000250396 12 6 -0.003371376 0.001061114 0.006130963 13 6 0.000514005 -0.005341640 -0.004077012 14 1 0.000924664 -0.000007918 -0.000578012 15 1 -0.000322401 -0.000771656 0.000113430 16 1 -0.000024929 -0.000055794 -0.000397416 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130963 RMS 0.002371696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006005795 RMS 0.001365365 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 --- -0.02406 0.00795 0.00816 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 --- 0.47441 0.48077 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 0.61443 -0.61178 0.11068 0.11067 -0.11027 A12 D34 D19 D33 D16 1 -0.11027 -0.08614 -0.08613 -0.08556 -0.08556 RFO step: Lambda0=4.771557679D-06 Lambda=-1.02415802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01114464 RMS(Int)= 0.00032806 Iteration 2 RMS(Cart)= 0.00025765 RMS(Int)= 0.00026898 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00059 0.00000 0.00002 0.00002 2.05955 R2 2.05792 0.00041 0.00000 -0.00070 -0.00070 2.05722 R3 2.65663 0.00600 0.00000 0.00375 0.00376 2.66040 R4 3.63260 -0.00040 0.00000 0.08218 0.08219 3.71478 R5 2.65630 0.00481 0.00000 0.00398 0.00397 2.66027 R6 2.06258 -0.00024 0.00000 -0.00137 -0.00137 2.06121 R7 2.05958 0.00053 0.00000 -0.00006 -0.00006 2.05953 R8 2.05797 0.00032 0.00000 -0.00078 -0.00078 2.05720 R9 3.65523 -0.00051 0.00000 0.06217 0.06216 3.71740 R10 2.05958 0.00054 0.00000 -0.00005 -0.00005 2.05953 R11 2.05797 0.00032 0.00000 -0.00078 -0.00078 2.05720 R12 2.65629 0.00482 0.00000 0.00399 0.00398 2.66027 R13 2.65662 0.00601 0.00000 0.00376 0.00377 2.66039 R14 2.06258 -0.00024 0.00000 -0.00137 -0.00137 2.06121 R15 2.05952 0.00059 0.00000 0.00002 0.00002 2.05955 R16 2.05792 0.00041 0.00000 -0.00070 -0.00070 2.05722 A1 1.95204 -0.00024 0.00000 0.01084 0.01051 1.96255 A2 2.05196 0.00100 0.00000 0.01329 0.01286 2.06482 A3 1.79772 -0.00041 0.00000 -0.01221 -0.01222 1.78550 A4 2.04975 -0.00021 0.00000 0.01014 0.00954 2.05928 A5 1.71546 0.00097 0.00000 -0.01006 -0.00999 1.70547 A6 1.83630 -0.00131 0.00000 -0.02654 -0.02631 1.80999 A7 2.07968 0.00160 0.00000 0.01648 0.01554 2.09521 A8 2.04632 -0.00041 0.00000 0.00569 0.00522 2.05154 A9 2.04628 -0.00039 0.00000 0.00569 0.00522 2.05150 A10 2.05253 0.00099 0.00000 0.01278 0.01239 2.06491 A11 2.05004 -0.00002 0.00000 0.01007 0.00950 2.05955 A12 1.83226 -0.00107 0.00000 -0.02277 -0.02258 1.80968 A13 1.95201 -0.00011 0.00000 0.01100 0.01065 1.96266 A14 1.80029 -0.00061 0.00000 -0.01473 -0.01476 1.78553 A15 1.71596 0.00045 0.00000 -0.01101 -0.01093 1.70503 A16 1.80029 -0.00061 0.00000 -0.01473 -0.01476 1.78553 A17 1.71595 0.00045 0.00000 -0.01101 -0.01092 1.70503 A18 1.83226 -0.00107 0.00000 -0.02277 -0.02258 1.80968 A19 1.95201 -0.00011 0.00000 0.01100 0.01065 1.96266 A20 2.05253 0.00099 0.00000 0.01278 0.01238 2.06491 A21 2.05005 -0.00002 0.00000 0.01006 0.00950 2.05955 A22 2.07968 0.00160 0.00000 0.01648 0.01553 2.09521 A23 2.04629 -0.00039 0.00000 0.00569 0.00521 2.05150 A24 2.04632 -0.00041 0.00000 0.00568 0.00522 2.05154 A25 1.83629 -0.00131 0.00000 -0.02654 -0.02630 1.80999 A26 1.79772 -0.00041 0.00000 -0.01221 -0.01222 1.78550 A27 1.71546 0.00097 0.00000 -0.01006 -0.00999 1.70547 A28 2.05196 0.00100 0.00000 0.01329 0.01286 2.06482 A29 2.04975 -0.00021 0.00000 0.01013 0.00953 2.05928 A30 1.95203 -0.00024 0.00000 0.01084 0.01051 1.96255 D1 -3.08274 -0.00066 0.00000 -0.01325 -0.01322 -3.09596 D2 -0.44260 0.00088 0.00000 0.04668 0.04687 -0.39573 D3 0.79053 -0.00130 0.00000 -0.06423 -0.06448 0.72605 D4 -2.85252 0.00024 0.00000 -0.00431 -0.00440 -2.85692 D5 -1.09498 -0.00155 0.00000 -0.03978 -0.03993 -1.13491 D6 1.54516 -0.00001 0.00000 0.02015 0.02015 1.56531 D7 3.09352 -0.00030 0.00000 0.00331 0.00329 3.09681 D8 -1.03047 0.00004 0.00000 0.00032 0.00051 -1.02996 D9 0.97325 -0.00002 0.00000 0.00532 0.00533 0.97858 D10 -1.18594 -0.00035 0.00000 0.00831 0.00810 -1.17783 D11 0.97325 -0.00002 0.00000 0.00532 0.00533 0.97858 D12 2.97698 -0.00008 0.00000 0.01032 0.01014 2.98712 D13 0.93433 -0.00063 0.00000 0.00630 0.00606 0.94040 D14 3.09353 -0.00030 0.00000 0.00331 0.00329 3.09681 D15 -1.18594 -0.00035 0.00000 0.00831 0.00810 -1.17783 D16 3.08045 0.00046 0.00000 0.01477 0.01475 3.09519 D17 -0.79170 0.00158 0.00000 0.06537 0.06563 -0.72607 D18 1.09199 0.00144 0.00000 0.04212 0.04229 1.13427 D19 0.44030 -0.00107 0.00000 -0.04516 -0.04534 0.39496 D20 2.85134 0.00004 0.00000 0.00545 0.00555 2.85689 D21 -1.54816 -0.00009 0.00000 -0.01780 -0.01780 -1.56596 D22 -3.09089 0.00022 0.00000 -0.00505 -0.00499 -3.09589 D23 1.18775 0.00036 0.00000 -0.00919 -0.00898 1.17877 D24 -0.93169 0.00056 0.00000 -0.00808 -0.00780 -0.93949 D25 1.03309 -0.00011 0.00000 -0.00203 -0.00219 1.03090 D26 -0.97145 0.00002 0.00000 -0.00617 -0.00618 -0.97763 D27 -3.09089 0.00022 0.00000 -0.00506 -0.00500 -3.09589 D28 -0.97145 0.00003 0.00000 -0.00617 -0.00618 -0.97763 D29 -2.97599 0.00016 0.00000 -0.01030 -0.01016 -2.98616 D30 1.18775 0.00036 0.00000 -0.00919 -0.00898 1.17877 D31 1.09200 0.00144 0.00000 0.04211 0.04228 1.13428 D32 -1.54816 -0.00009 0.00000 -0.01780 -0.01780 -1.56596 D33 3.08046 0.00046 0.00000 0.01476 0.01473 3.09520 D34 0.44030 -0.00107 0.00000 -0.04516 -0.04534 0.39496 D35 -0.79168 0.00158 0.00000 0.06536 0.06562 -0.72606 D36 2.85135 0.00004 0.00000 0.00544 0.00554 2.85689 D37 -1.09499 -0.00155 0.00000 -0.03977 -0.03992 -1.13491 D38 -3.08275 -0.00066 0.00000 -0.01324 -0.01321 -3.09596 D39 0.79051 -0.00130 0.00000 -0.06422 -0.06447 0.72604 D40 1.54516 -0.00001 0.00000 0.02015 0.02015 1.56531 D41 -0.44260 0.00088 0.00000 0.04668 0.04687 -0.39573 D42 -2.85252 0.00024 0.00000 -0.00430 -0.00440 -2.85692 Item Value Threshold Converged? Maximum Force 0.006006 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.038482 0.001800 NO RMS Displacement 0.011069 0.001200 NO Predicted change in Energy=-5.383624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951476 -1.219445 0.246483 2 1 0 -1.307775 -2.146182 -0.202982 3 1 0 -0.823249 -1.302684 1.324331 4 6 0 -1.429764 -0.000138 -0.269743 5 6 0 -0.952256 1.219489 0.246267 6 1 0 -1.812484 -0.000316 -1.291141 7 1 0 -1.308515 2.145960 -0.203749 8 1 0 -0.824007 1.303249 1.324058 9 6 0 0.952248 1.219496 -0.246267 10 1 0 1.308498 2.145971 0.203748 11 1 0 0.823997 1.303254 -1.324057 12 6 0 1.429762 -0.000127 0.269745 13 6 0 0.951486 -1.219438 -0.246483 14 1 0 1.812481 -0.000303 1.291143 15 1 0 1.307791 -2.146173 0.202981 16 1 0 0.823259 -1.302676 -1.324331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089866 0.000000 3 H 1.088636 1.810785 0.000000 4 C 1.407821 2.150545 2.146057 0.000000 5 C 2.438935 3.414083 2.745947 1.407753 0.000000 6 H 2.142871 2.458365 3.084711 1.090746 2.142788 7 H 3.414109 4.292143 3.803112 2.150534 1.089855 8 H 2.746162 3.803217 2.605934 2.146150 1.088621 9 C 3.132954 4.054302 3.461294 2.676199 1.967162 10 H 4.054052 5.043103 4.206337 3.511133 2.443602 11 H 3.461635 4.207122 4.064271 2.808887 2.372343 12 C 2.675364 3.510432 2.808000 2.909972 2.676197 13 C 1.965777 2.442337 2.371512 2.675366 3.132954 14 H 3.196417 4.071020 2.940131 3.598405 3.197410 15 H 2.442336 2.646884 2.551515 3.510433 4.054302 16 H 2.371512 2.551515 3.118718 2.808001 3.461293 6 7 8 9 10 6 H 0.000000 7 H 2.458233 0.000000 8 H 3.084742 1.810829 0.000000 9 C 3.197413 2.443603 2.372344 0.000000 10 H 4.072072 2.648549 2.552029 1.089855 0.000000 11 H 2.941328 2.552029 3.119043 1.088621 1.810829 12 C 3.598406 3.511132 2.808886 1.407753 2.150534 13 C 3.196420 4.054052 3.461636 2.438934 3.414109 14 H 4.450681 4.072071 2.941327 2.142787 2.458234 15 H 4.071021 5.043103 4.207124 3.414082 4.292144 16 H 2.940133 4.206335 4.064271 2.745945 3.803110 11 12 13 14 15 11 H 0.000000 12 C 2.146150 0.000000 13 C 2.746160 1.407820 0.000000 14 H 3.084742 1.090746 2.142871 0.000000 15 H 3.803216 2.150545 1.089866 2.458366 0.000000 16 H 2.605931 2.146057 1.088636 3.084711 1.810785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949556 1.219422 -0.253800 2 1 0 -1.309309 2.146157 0.192909 3 1 0 -0.813035 1.302661 -1.330629 4 6 0 -1.431798 0.000112 0.258729 5 6 0 -0.950327 -1.219512 -0.253590 6 1 0 -1.822369 0.000289 1.277150 7 1 0 -1.310035 -2.145985 0.193670 8 1 0 -0.813784 -1.303272 -1.330361 9 6 0 0.950330 -1.219511 0.253590 10 1 0 1.310038 -2.145984 -0.193669 11 1 0 0.813786 -1.303270 1.330362 12 6 0 1.431796 0.000115 -0.258730 13 6 0 0.949555 1.219423 0.253800 14 1 0 1.822367 0.000292 -1.277152 15 1 0 1.309305 2.146159 -0.192907 16 1 0 0.813034 1.302661 1.330630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105738 4.0735926 2.4580455 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 230.6059732330 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: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002779 -0.000002 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) = -234.556978577 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 0.000201495 0.000158194 0.000306176 2 1 -0.000154501 0.000087446 -0.000044476 3 1 -0.000084757 0.000065596 0.000017039 4 6 0.000141354 0.000124144 -0.000482841 5 6 0.000035997 -0.000272788 0.000279865 6 1 -0.000054780 -0.000002505 0.000122391 7 1 -0.000139115 -0.000083466 -0.000052842 8 1 -0.000052066 -0.000076615 0.000011734 9 6 -0.000036489 -0.000272468 -0.000279985 10 1 0.000139179 -0.000083519 0.000052917 11 1 0.000052160 -0.000076660 -0.000011729 12 6 -0.000140722 0.000124134 0.000482829 13 6 -0.000201989 0.000157868 -0.000306304 14 1 0.000054812 -0.000002503 -0.000122295 15 1 0.000154575 0.000087502 0.000044552 16 1 0.000084847 0.000065641 -0.000017031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482841 RMS 0.000168699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337810 RMS 0.000096477 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 0.00801 0.00828 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 --- 0.15093 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 --- 0.47441 0.48422 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A6 1 0.61518 -0.60831 -0.11060 -0.11059 0.10959 A25 D34 D19 D33 D16 1 0.10959 -0.09029 -0.09029 -0.08844 -0.08844 RFO step: Lambda0=2.040994819D-07 Lambda=-8.18284240D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179899 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 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R2 2.05722 0.00000 0.00000 -0.00003 -0.00003 2.05719 R3 2.66040 -0.00021 0.00000 -0.00111 -0.00111 2.65928 R4 3.71478 0.00004 0.00000 0.00733 0.00733 3.72211 R5 2.66027 -0.00034 0.00000 -0.00096 -0.00096 2.65931 R6 2.06121 -0.00010 0.00000 -0.00024 -0.00024 2.06097 R7 2.05953 0.00000 0.00000 -0.00003 -0.00003 2.05950 R8 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05718 R9 3.71740 0.00010 0.00000 0.00363 0.00363 3.72103 R10 2.05953 0.00000 0.00000 -0.00003 -0.00003 2.05950 R11 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05718 R12 2.66027 -0.00034 0.00000 -0.00096 -0.00096 2.65931 R13 2.66039 -0.00021 0.00000 -0.00111 -0.00111 2.65928 R14 2.06121 -0.00010 0.00000 -0.00024 -0.00024 2.06097 R15 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R16 2.05722 0.00000 0.00000 -0.00003 -0.00003 2.05719 A1 1.96255 0.00004 0.00000 0.00127 0.00127 1.96382 A2 2.06482 -0.00016 0.00000 -0.00063 -0.00063 2.06419 A3 1.78550 0.00009 0.00000 0.00058 0.00058 1.78608 A4 2.05928 0.00002 0.00000 0.00025 0.00025 2.05953 A5 1.70547 0.00007 0.00000 -0.00027 -0.00027 1.70520 A6 1.80999 0.00000 0.00000 -0.00153 -0.00153 1.80846 A7 2.09521 -0.00015 0.00000 -0.00133 -0.00134 2.09388 A8 2.05154 0.00008 0.00000 0.00149 0.00149 2.05302 A9 2.05150 0.00009 0.00000 0.00151 0.00151 2.05301 A10 2.06491 -0.00016 0.00000 -0.00076 -0.00076 2.06415 A11 2.05955 0.00003 0.00000 -0.00001 -0.00001 2.05954 A12 1.80968 0.00001 0.00000 -0.00096 -0.00096 1.80872 A13 1.96266 0.00005 0.00000 0.00115 0.00114 1.96380 A14 1.78553 0.00009 0.00000 0.00037 0.00037 1.78590 A15 1.70503 0.00004 0.00000 0.00014 0.00014 1.70517 A16 1.78553 0.00009 0.00000 0.00037 0.00037 1.78590 A17 1.70503 0.00004 0.00000 0.00014 0.00015 1.70517 A18 1.80968 0.00001 0.00000 -0.00095 -0.00096 1.80872 A19 1.96266 0.00005 0.00000 0.00115 0.00115 1.96380 A20 2.06491 -0.00016 0.00000 -0.00076 -0.00076 2.06415 A21 2.05955 0.00003 0.00000 -0.00001 -0.00001 2.05954 A22 2.09521 -0.00015 0.00000 -0.00133 -0.00134 2.09388 A23 2.05150 0.00009 0.00000 0.00151 0.00151 2.05301 A24 2.05154 0.00008 0.00000 0.00149 0.00149 2.05302 A25 1.80999 0.00000 0.00000 -0.00153 -0.00153 1.80846 A26 1.78550 0.00009 0.00000 0.00058 0.00058 1.78608 A27 1.70547 0.00007 0.00000 -0.00027 -0.00027 1.70520 A28 2.06482 -0.00016 0.00000 -0.00063 -0.00063 2.06419 A29 2.05928 0.00002 0.00000 0.00025 0.00025 2.05953 A30 1.96255 0.00004 0.00000 0.00127 0.00127 1.96382 D1 -3.09596 -0.00011 0.00000 -0.00229 -0.00229 -3.09824 D2 -0.39573 -0.00003 0.00000 0.00220 0.00220 -0.39354 D3 0.72605 0.00002 0.00000 -0.00411 -0.00411 0.72193 D4 -2.85692 0.00010 0.00000 0.00037 0.00037 -2.85655 D5 -1.13491 -0.00008 0.00000 -0.00293 -0.00293 -1.13784 D6 1.56531 0.00001 0.00000 0.00156 0.00156 1.56687 D7 3.09681 0.00002 0.00000 0.00126 0.00126 3.09808 D8 -1.02996 -0.00011 0.00000 0.00017 0.00017 -1.02979 D9 0.97858 -0.00002 0.00000 0.00157 0.00157 0.98015 D10 -1.17783 0.00011 0.00000 0.00267 0.00267 -1.17517 D11 0.97858 -0.00002 0.00000 0.00157 0.00157 0.98015 D12 2.98712 0.00007 0.00000 0.00297 0.00297 2.99009 D13 0.94040 0.00016 0.00000 0.00236 0.00236 0.94276 D14 3.09681 0.00002 0.00000 0.00126 0.00126 3.09808 D15 -1.17783 0.00011 0.00000 0.00267 0.00267 -1.17517 D16 3.09519 0.00010 0.00000 0.00298 0.00298 3.09817 D17 -0.72607 0.00000 0.00000 0.00398 0.00398 -0.72209 D18 1.13427 0.00006 0.00000 0.00355 0.00355 1.13782 D19 0.39496 0.00002 0.00000 -0.00150 -0.00150 0.39347 D20 2.85689 -0.00008 0.00000 -0.00050 -0.00050 2.85639 D21 -1.56596 -0.00002 0.00000 -0.00093 -0.00093 -1.56688 D22 -3.09589 -0.00003 0.00000 -0.00196 -0.00196 -3.09784 D23 1.17877 -0.00012 0.00000 -0.00330 -0.00330 1.17547 D24 -0.93949 -0.00017 0.00000 -0.00305 -0.00305 -0.94253 D25 1.03090 0.00010 0.00000 -0.00086 -0.00086 1.03004 D26 -0.97763 0.00002 0.00000 -0.00221 -0.00221 -0.97984 D27 -3.09589 -0.00003 0.00000 -0.00196 -0.00196 -3.09784 D28 -0.97763 0.00002 0.00000 -0.00221 -0.00221 -0.97984 D29 -2.98616 -0.00007 0.00000 -0.00355 -0.00355 -2.98971 D30 1.17877 -0.00012 0.00000 -0.00330 -0.00330 1.17547 D31 1.13428 0.00006 0.00000 0.00355 0.00355 1.13783 D32 -1.56596 -0.00002 0.00000 -0.00093 -0.00093 -1.56688 D33 3.09520 0.00010 0.00000 0.00298 0.00298 3.09817 D34 0.39496 0.00002 0.00000 -0.00150 -0.00150 0.39347 D35 -0.72606 0.00000 0.00000 0.00398 0.00398 -0.72208 D36 2.85689 -0.00008 0.00000 -0.00050 -0.00050 2.85639 D37 -1.13491 -0.00007 0.00000 -0.00292 -0.00292 -1.13784 D38 -3.09596 -0.00011 0.00000 -0.00229 -0.00229 -3.09824 D39 0.72604 0.00002 0.00000 -0.00411 -0.00411 0.72193 D40 1.56531 0.00001 0.00000 0.00156 0.00156 1.56687 D41 -0.39573 -0.00003 0.00000 0.00219 0.00219 -0.39354 D42 -2.85692 0.00010 0.00000 0.00037 0.00037 -2.85655 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.005485 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-3.987563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953341 -1.218547 0.247020 2 1 0 -1.310216 -2.145193 -0.202125 3 1 0 -0.824735 -1.300188 1.324929 4 6 0 -1.429843 -0.000027 -0.271110 5 6 0 -0.953105 1.218498 0.246823 6 1 0 -1.813562 -0.000067 -1.291997 7 1 0 -1.309775 2.145110 -0.202543 8 1 0 -0.824618 1.300347 1.324725 9 6 0 0.953096 1.218505 -0.246823 10 1 0 1.309758 2.145120 0.202543 11 1 0 0.824608 1.300353 -1.324725 12 6 0 1.429843 -0.000016 0.271110 13 6 0 0.953350 -1.218539 -0.247020 14 1 0 1.813561 -0.000053 1.291998 15 1 0 1.310232 -2.145184 0.202124 16 1 0 0.824745 -1.300181 -1.324929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 H 1.088620 1.811524 0.000000 4 C 1.407233 2.149606 2.145673 0.000000 5 C 2.437044 3.412257 2.742730 1.407244 0.000000 6 H 2.143186 2.458200 3.084866 1.090619 2.143188 7 H 3.412234 4.290304 3.799804 2.149589 1.089841 8 H 2.742780 3.799845 2.600535 2.145684 1.088614 9 C 3.133305 4.054509 3.460477 2.676529 1.969082 10 H 4.054362 5.043294 4.205468 3.511612 2.445637 11 H 3.460685 4.205888 4.062488 2.807783 2.374179 12 C 2.676744 3.511931 2.807864 2.910637 2.676528 13 C 1.969656 2.446310 2.374716 2.676745 3.133305 14 H 3.198820 4.073329 2.941435 3.600413 3.198702 15 H 2.446310 2.651446 2.555933 3.511931 4.054509 16 H 2.374716 2.555933 3.121303 2.807865 3.460476 6 7 8 9 10 6 H 0.000000 7 H 2.458149 0.000000 8 H 3.084853 1.811505 0.000000 9 C 3.198702 2.445637 2.374179 0.000000 10 H 4.073157 2.650670 2.555093 1.089841 0.000000 11 H 2.941446 2.555093 3.120822 1.088614 1.811505 12 C 3.600413 3.511612 2.807782 1.407244 2.149589 13 C 3.198820 4.054362 3.460685 2.437044 3.412234 14 H 4.453431 4.073156 2.941445 2.143187 2.458149 15 H 4.073329 5.043294 4.205888 3.412257 4.290304 16 H 2.941435 4.205467 4.062488 2.742729 3.799804 11 12 13 14 15 11 H 0.000000 12 C 2.145683 0.000000 13 C 2.742779 1.407232 0.000000 14 H 3.084853 1.090619 2.143186 0.000000 15 H 3.799844 2.149607 1.089846 2.458200 0.000000 16 H 2.600533 2.145673 1.088620 3.084866 1.811524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951431 1.218528 -0.254293 2 1 0 -1.311730 2.145173 0.192113 3 1 0 -0.814598 1.300169 -1.331189 4 6 0 -1.431872 0.000006 0.260183 5 6 0 -0.951187 -1.218516 -0.254094 6 1 0 -1.823375 0.000045 1.278110 7 1 0 -1.311275 -2.145130 0.192535 8 1 0 -0.814473 -1.300365 -1.330983 9 6 0 0.951188 -1.218516 0.254094 10 1 0 1.311275 -2.145130 -0.192535 11 1 0 0.814473 -1.300365 1.330984 12 6 0 1.431871 0.000007 -0.260183 13 6 0 0.951431 1.218528 0.254293 14 1 0 1.823374 0.000045 -1.278111 15 1 0 1.311729 2.145173 -0.192113 16 1 0 0.814598 1.300169 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151917 4.0669031 2.4579373 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 230.5942079475 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: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.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=0.91D-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 0.000067254 -0.000122269 0.000048325 2 1 -0.000026201 -0.000004783 0.000021536 3 1 -0.000020855 0.000020734 -0.000043009 4 6 0.000008331 -0.000048052 -0.000143600 5 6 0.000138025 0.000169903 0.000064004 6 1 0.000014226 -0.000001245 0.000055117 7 1 -0.000043977 0.000007622 0.000029368 8 1 -0.000043420 -0.000021908 -0.000033036 9 6 -0.000138169 0.000169944 -0.000064032 10 1 0.000044014 0.000007620 -0.000029355 11 1 0.000043443 -0.000021900 0.000033030 12 6 -0.000008170 -0.000048049 0.000143637 13 6 -0.000067405 -0.000122322 -0.000048353 14 1 -0.000014219 -0.000001246 -0.000055110 15 1 0.000026242 -0.000004778 -0.000021524 16 1 0.000020881 0.000020728 0.000043003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169944 RMS 0.000067797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153953 RMS 0.000036469 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 --- -0.02468 0.00809 0.00943 0.01675 0.02322 Eigenvalues --- 0.02358 0.03473 0.04294 0.05829 0.05879 Eigenvalues --- 0.06048 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 0.14331 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 0.45888 Eigenvalues --- 0.47441 0.48900 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 0.61258 -0.60882 0.11203 0.11203 -0.10748 A12 D16 D33 D34 D19 1 -0.10748 -0.09628 -0.09628 -0.08989 -0.08988 RFO step: Lambda0=1.971739776D-08 Lambda=-8.25833797D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039708 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 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 R2 2.05719 -0.00004 0.00000 -0.00010 -0.00010 2.05709 R3 2.65928 0.00010 0.00000 0.00038 0.00038 2.65966 R4 3.72211 -0.00004 0.00000 -0.00223 -0.00223 3.71988 R5 2.65931 0.00015 0.00000 0.00033 0.00033 2.65963 R6 2.06097 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R7 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R8 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R9 3.72103 -0.00004 0.00000 -0.00083 -0.00083 3.72019 R10 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R11 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R12 2.65931 0.00015 0.00000 0.00033 0.00033 2.65963 R13 2.65928 0.00010 0.00000 0.00038 0.00038 2.65966 R14 2.06097 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R15 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 R16 2.05719 -0.00004 0.00000 -0.00010 -0.00010 2.05709 A1 1.96382 0.00000 0.00000 -0.00019 -0.00019 1.96362 A2 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A3 1.78608 0.00002 0.00000 0.00049 0.00049 1.78657 A4 2.05953 -0.00002 0.00000 -0.00045 -0.00045 2.05908 A5 1.70520 0.00002 0.00000 0.00043 0.00043 1.70562 A6 1.80846 -0.00002 0.00000 0.00004 0.00004 1.80850 A7 2.09388 0.00004 0.00000 -0.00003 -0.00003 2.09385 A8 2.05302 -0.00001 0.00000 0.00010 0.00010 2.05312 A9 2.05301 -0.00001 0.00000 0.00010 0.00010 2.05311 A10 2.06415 0.00001 0.00000 0.00009 0.00009 2.06424 A11 2.05954 -0.00003 0.00000 -0.00044 -0.00044 2.05909 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 1.78590 0.00003 0.00000 0.00068 0.00068 1.78657 A15 1.70517 0.00004 0.00000 0.00045 0.00045 1.70563 A16 1.78590 0.00003 0.00000 0.00068 0.00068 1.78657 A17 1.70517 0.00004 0.00000 0.00045 0.00045 1.70563 A18 1.80872 -0.00003 0.00000 -0.00029 -0.00029 1.80844 A19 1.96380 -0.00001 0.00000 -0.00017 -0.00017 1.96363 A20 2.06415 0.00001 0.00000 0.00009 0.00009 2.06424 A21 2.05954 -0.00003 0.00000 -0.00044 -0.00044 2.05909 A22 2.09388 0.00004 0.00000 -0.00003 -0.00003 2.09385 A23 2.05301 -0.00001 0.00000 0.00010 0.00010 2.05311 A24 2.05302 -0.00001 0.00000 0.00010 0.00010 2.05312 A25 1.80846 -0.00002 0.00000 0.00004 0.00004 1.80850 A26 1.78608 0.00002 0.00000 0.00049 0.00049 1.78657 A27 1.70520 0.00002 0.00000 0.00043 0.00043 1.70562 A28 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A29 2.05953 -0.00002 0.00000 -0.00045 -0.00045 2.05908 A30 1.96382 0.00000 0.00000 -0.00019 -0.00019 1.96362 D1 -3.09824 -0.00004 0.00000 -0.00092 -0.00092 -3.09916 D2 -0.39354 -0.00001 0.00000 -0.00046 -0.00046 -0.39400 D3 0.72193 -0.00002 0.00000 0.00009 0.00009 0.72202 D4 -2.85655 0.00001 0.00000 0.00055 0.00055 -2.85600 D5 -1.13784 -0.00002 0.00000 -0.00027 -0.00027 -1.13810 D6 1.56687 0.00001 0.00000 0.00019 0.00019 1.56706 D7 3.09808 -0.00001 0.00000 0.00029 0.00029 3.09836 D8 -1.02979 0.00000 0.00000 0.00055 0.00055 -1.02924 D9 0.98015 0.00001 0.00000 0.00060 0.00060 0.98075 D10 -1.17517 0.00000 0.00000 0.00034 0.00034 -1.17483 D11 0.98015 0.00001 0.00000 0.00060 0.00060 0.98075 D12 2.99009 0.00002 0.00000 0.00065 0.00065 2.99074 D13 0.94276 -0.00002 0.00000 0.00002 0.00002 0.94278 D14 3.09808 -0.00001 0.00000 0.00029 0.00029 3.09836 D15 -1.17517 0.00000 0.00000 0.00034 0.00034 -1.17483 D16 3.09817 0.00005 0.00000 0.00094 0.00094 3.09911 D17 -0.72209 0.00001 0.00000 0.00007 0.00007 -0.72201 D18 1.13782 0.00003 0.00000 0.00026 0.00026 1.13808 D19 0.39347 0.00002 0.00000 0.00048 0.00048 0.39395 D20 2.85639 -0.00003 0.00000 -0.00038 -0.00038 2.85601 D21 -1.56688 0.00000 0.00000 -0.00020 -0.00020 -1.56708 D22 -3.09784 0.00001 0.00000 -0.00054 -0.00054 -3.09838 D23 1.17547 0.00000 0.00000 -0.00067 -0.00067 1.17481 D24 -0.94253 0.00002 0.00000 -0.00027 -0.00027 -0.94280 D25 1.03004 0.00000 0.00000 -0.00081 -0.00081 1.02923 D26 -0.97984 -0.00001 0.00000 -0.00093 -0.00093 -0.98077 D27 -3.09784 0.00001 0.00000 -0.00054 -0.00054 -3.09838 D28 -0.97984 -0.00001 0.00000 -0.00093 -0.00093 -0.98077 D29 -2.98971 -0.00002 0.00000 -0.00106 -0.00106 -2.99077 D30 1.17547 0.00000 0.00000 -0.00067 -0.00067 1.17481 D31 1.13783 0.00003 0.00000 0.00026 0.00026 1.13808 D32 -1.56688 0.00000 0.00000 -0.00020 -0.00020 -1.56708 D33 3.09817 0.00005 0.00000 0.00094 0.00094 3.09911 D34 0.39347 0.00002 0.00000 0.00048 0.00048 0.39395 D35 -0.72208 0.00001 0.00000 0.00007 0.00007 -0.72201 D36 2.85639 -0.00003 0.00000 -0.00038 -0.00038 2.85601 D37 -1.13784 -0.00002 0.00000 -0.00027 -0.00027 -1.13810 D38 -3.09824 -0.00004 0.00000 -0.00092 -0.00092 -3.09916 D39 0.72193 -0.00002 0.00000 0.00009 0.00009 0.72202 D40 1.56687 0.00001 0.00000 0.00019 0.00019 1.56706 D41 -0.39354 -0.00001 0.00000 -0.00046 -0.00046 -0.39400 D42 -2.85655 0.00001 0.00000 0.00055 0.00055 -2.85600 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-4.030444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4072 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.9697 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4072 -DE/DX = 0.0002 ! ! R6 R(4,6) 1.0906 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9691 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4072 -DE/DX = 0.0002 ! ! R13 R(12,13) 1.4072 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.0906 -DE/DX = -0.0001 ! ! R15 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5185 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2693 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3346 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0024 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7007 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.617 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9704 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6287 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2671 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.0028 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6323 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.5175 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3243 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.6992 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3243 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.6992 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6323 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.5175 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2671 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.0028 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9704 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6287 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6295 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.617 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3346 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7007 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2693 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.0024 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.5186 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5163 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.5481 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.3638 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.668 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.1932 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 89.775 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5067 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.0028 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.1584 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.3321 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.1584 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 171.3197 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.0162 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.5067 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -67.3321 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.5123 -DE/DX = 0.0001 ! ! D17 D(1,4,5,8) -41.3725 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.1925 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 22.5439 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 163.6592 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -89.7758 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.4933 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.3496 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0032 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.0167 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.1404 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.4933 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.1404 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -171.2976 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 67.3496 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.1926 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -89.7758 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5123 -DE/DX = 0.0001 ! ! D34 D(10,9,12,14) 22.5439 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.3724 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6592 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.1932 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.5163 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.3637 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 89.7749 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.5481 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -163.6681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953341 -1.218547 0.247020 2 1 0 -1.310216 -2.145193 -0.202125 3 1 0 -0.824735 -1.300188 1.324929 4 6 0 -1.429843 -0.000027 -0.271110 5 6 0 -0.953105 1.218498 0.246823 6 1 0 -1.813562 -0.000067 -1.291997 7 1 0 -1.309775 2.145110 -0.202543 8 1 0 -0.824618 1.300347 1.324725 9 6 0 0.953096 1.218505 -0.246823 10 1 0 1.309758 2.145120 0.202543 11 1 0 0.824608 1.300353 -1.324725 12 6 0 1.429843 -0.000016 0.271110 13 6 0 0.953350 -1.218539 -0.247020 14 1 0 1.813561 -0.000053 1.291998 15 1 0 1.310232 -2.145184 0.202124 16 1 0 0.824745 -1.300181 -1.324929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 H 1.088620 1.811524 0.000000 4 C 1.407233 2.149606 2.145673 0.000000 5 C 2.437044 3.412257 2.742730 1.407244 0.000000 6 H 2.143186 2.458200 3.084866 1.090619 2.143188 7 H 3.412234 4.290304 3.799804 2.149589 1.089841 8 H 2.742780 3.799845 2.600535 2.145684 1.088614 9 C 3.133305 4.054509 3.460477 2.676529 1.969082 10 H 4.054362 5.043294 4.205468 3.511612 2.445637 11 H 3.460685 4.205888 4.062488 2.807783 2.374179 12 C 2.676744 3.511931 2.807864 2.910637 2.676528 13 C 1.969656 2.446310 2.374716 2.676745 3.133305 14 H 3.198820 4.073329 2.941435 3.600413 3.198702 15 H 2.446310 2.651446 2.555933 3.511931 4.054509 16 H 2.374716 2.555933 3.121303 2.807865 3.460476 6 7 8 9 10 6 H 0.000000 7 H 2.458149 0.000000 8 H 3.084853 1.811505 0.000000 9 C 3.198702 2.445637 2.374179 0.000000 10 H 4.073157 2.650670 2.555093 1.089841 0.000000 11 H 2.941446 2.555093 3.120822 1.088614 1.811505 12 C 3.600413 3.511612 2.807782 1.407244 2.149589 13 C 3.198820 4.054362 3.460685 2.437044 3.412234 14 H 4.453431 4.073156 2.941445 2.143187 2.458149 15 H 4.073329 5.043294 4.205888 3.412257 4.290304 16 H 2.941435 4.205467 4.062488 2.742729 3.799804 11 12 13 14 15 11 H 0.000000 12 C 2.145683 0.000000 13 C 2.742779 1.407232 0.000000 14 H 3.084853 1.090619 2.143186 0.000000 15 H 3.799844 2.149607 1.089846 2.458200 0.000000 16 H 2.600533 2.145673 1.088620 3.084866 1.811524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951431 1.218528 -0.254293 2 1 0 -1.311730 2.145173 0.192113 3 1 0 -0.814598 1.300169 -1.331189 4 6 0 -1.431872 0.000006 0.260183 5 6 0 -0.951187 -1.218516 -0.254094 6 1 0 -1.823375 0.000045 1.278110 7 1 0 -1.311275 -2.145130 0.192535 8 1 0 -0.814473 -1.300365 -1.330983 9 6 0 0.951188 -1.218516 0.254094 10 1 0 1.311275 -2.145130 -0.192535 11 1 0 0.814473 -1.300365 1.330984 12 6 0 1.431871 0.000007 -0.260183 13 6 0 0.951431 1.218528 0.254293 14 1 0 1.823374 0.000045 -1.278111 15 1 0 1.311729 2.145173 -0.192113 16 1 0 0.814598 1.300169 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151917 4.0669031 2.4579373 ********************************************************************** 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 5.092084 0.359578 0.375362 0.553069 -0.047627 -0.053276 2 H 0.359578 0.577355 -0.041721 -0.028098 0.005480 -0.007275 3 H 0.375362 -0.041721 0.575534 -0.033088 -0.008049 0.005619 4 C 0.553069 -0.028098 -0.033088 4.830493 0.552943 0.377835 5 C -0.047627 0.005480 -0.008049 0.552943 5.092109 -0.053283 6 H -0.053276 -0.007275 0.005619 0.377835 -0.053283 0.616997 7 H 0.005480 -0.000204 -0.000121 -0.028099 0.359584 -0.007275 8 H -0.008048 -0.000121 0.004804 -0.033079 0.375362 0.005619 9 C -0.021686 0.000565 -0.000147 -0.039928 0.148648 -0.001117 10 H 0.000565 -0.000002 -0.000044 0.002164 -0.009409 -0.000048 11 H -0.000147 -0.000044 0.000066 -0.007628 -0.023344 0.001521 12 C -0.039897 0.002160 -0.007623 -0.055016 -0.039928 -0.000544 13 C 0.148447 -0.009378 -0.023311 -0.039896 -0.021686 -0.001119 14 H -0.001119 -0.000048 0.001521 -0.000544 -0.001117 0.000027 15 H -0.009378 -0.000779 -0.002085 0.002160 0.000565 -0.000048 16 H -0.023311 -0.002085 0.002400 -0.007622 -0.000147 0.001521 7 8 9 10 11 12 1 C 0.005480 -0.008048 -0.021686 0.000565 -0.000147 -0.039897 2 H -0.000204 -0.000121 0.000565 -0.000002 -0.000044 0.002160 3 H -0.000121 0.004804 -0.000147 -0.000044 0.000066 -0.007623 4 C -0.028099 -0.033079 -0.039928 0.002164 -0.007628 -0.055016 5 C 0.359584 0.375362 0.148648 -0.009409 -0.023344 -0.039928 6 H -0.007275 0.005619 -0.001117 -0.000048 0.001521 -0.000544 7 H 0.577369 -0.041713 -0.009409 -0.000780 -0.002091 0.002164 8 H -0.041713 0.575544 -0.023344 -0.002091 0.002405 -0.007628 9 C -0.009409 -0.023344 5.092109 0.359584 0.375362 0.552943 10 H -0.000780 -0.002091 0.359584 0.577369 -0.041713 -0.028099 11 H -0.002091 0.002405 0.375362 -0.041713 0.575543 -0.033079 12 C 0.002164 -0.007628 0.552943 -0.028099 -0.033079 4.830492 13 C 0.000565 -0.000147 -0.047627 0.005480 -0.008048 0.553069 14 H -0.000048 0.001521 -0.053283 -0.007275 0.005619 0.377835 15 H -0.000002 -0.000044 0.005480 -0.000204 -0.000121 -0.028098 16 H -0.000044 0.000066 -0.008049 -0.000121 0.004804 -0.033088 13 14 15 16 1 C 0.148447 -0.001119 -0.009378 -0.023311 2 H -0.009378 -0.000048 -0.000779 -0.002085 3 H -0.023311 0.001521 -0.002085 0.002400 4 C -0.039896 -0.000544 0.002160 -0.007622 5 C -0.021686 -0.001117 0.000565 -0.000147 6 H -0.001119 0.000027 -0.000048 0.001521 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000147 0.001521 -0.000044 0.000066 9 C -0.047627 -0.053283 0.005480 -0.008049 10 H 0.005480 -0.007275 -0.000204 -0.000121 11 H -0.008048 0.005619 -0.000121 0.004804 12 C 0.553069 0.377835 -0.028098 -0.033088 13 C 5.092084 -0.053276 0.359578 0.375362 14 H -0.053276 0.616997 -0.007275 0.005619 15 H 0.359578 -0.007275 0.577355 -0.041721 16 H 0.375362 0.005619 -0.041721 0.575534 Mulliken charges: 1 1 C -0.330096 2 H 0.144616 3 H 0.150883 4 C -0.045666 5 C -0.330101 6 H 0.114846 7 H 0.144624 8 H 0.150894 9 C -0.330101 10 H 0.144624 11 H 0.150894 12 C -0.045666 13 C -0.330096 14 H 0.114846 15 H 0.144616 16 H 0.150883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034596 4 C 0.069179 5 C -0.034583 9 C -0.034583 12 C 0.069180 13 C -0.034596 Electronic spatial extent (au): = 571.2681 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= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0022 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3573 YYYY= -319.7955 ZZZZ= -91.2931 XXXY= 0.0000 XXXZ= -10.2210 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4187 ZZZY= 0.0000 XXYY= -111.4827 XXZZ= -73.1649 YYZZ= -70.6112 XXYZ= 0.0000 YYXZ= -3.3263 ZZXY= 0.0000 N-N= 2.305942079475D+02 E-N=-1.003323924786D+03 KE= 2.321958691537D+02 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RB3LYP|6-31G(d)|C6H10|DA1111|20-Mar -2014|0||# opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity ||Title Card Required||0,1|C,-0.9533405164,-1.2185467795,0.2470200304| H,-1.3102161018,-2.1451932656,-0.2021247744|H,-0.8247347413,-1.3001878 379,1.3249293319|C,-1.4298432858,-0.0000270696,-0.2711095435|C,-0.9531 045452,1.2184976352,0.2468231713|H,-1.8135616602,-0.000066747,-1.29199 68978|H,-1.3097748529,2.145110222,-0.2025428027|H,-0.8246179269,1.3003 467023,1.3247251691|C,0.9530956434,1.2185047403,-0.246822969|H,1.30975 83977,2.1451202332,0.2025428881|H,0.8246082702,1.3003525508,-1.3247249 658|C,1.4298428705,-0.0000163031,0.2711100492|C,0.9533500354,-1.218539 416,-0.2470201367|H,1.8135607031,-0.0000532111,1.2919975705|H,1.310232 0128,-2.1451835469,0.2021243304|H,0.8247446973,-1.300180907,-1.3249294 509||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569825|RMSD=9.120e-00 9|RMSF=6.780e-005|Dipole=0.0000012,0.0001168,0.0000001|Quadrupole=-3.2 168868,1.9219704,1.2949164,-0.0000194,1.209838,0.0000046|PG=C01 [X(C6H 10)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:09:06 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9533405164,-1.2185467795,0.2470200304 H,0,-1.3102161018,-2.1451932656,-0.2021247744 H,0,-0.8247347413,-1.3001878379,1.3249293319 C,0,-1.4298432858,-0.0000270696,-0.2711095435 C,0,-0.9531045452,1.2184976352,0.2468231713 H,0,-1.8135616602,-0.000066747,-1.2919968978 H,0,-1.3097748529,2.145110222,-0.2025428027 H,0,-0.8246179269,1.3003467023,1.3247251691 C,0,0.9530956434,1.2185047403,-0.246822969 H,0,1.3097583977,2.1451202332,0.2025428881 H,0,0.8246082702,1.3003525508,-1.3247249658 C,0,1.4298428705,-0.0000163031,0.2711100492 C,0,0.9533500354,-1.218539416,-0.2470201367 H,0,1.8135607031,-0.0000532111,1.2919975705 H,0,1.3102320128,-2.1451835469,0.2021243304 H,0,0.8247446973,-1.300180907,-1.3249294509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9697 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4072 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9691 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4072 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5185 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2693 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.3346 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.0024 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 97.7007 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 103.617 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9704 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6295 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6287 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.2671 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.0028 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 103.6323 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.5175 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3243 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.6992 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 102.3243 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 97.6992 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 103.6323 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.5175 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2671 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.0028 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9704 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6287 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6295 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 103.617 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.3346 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7007 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.2693 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.0024 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.5186 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.5163 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -22.5481 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 41.3638 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -163.668 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -65.1932 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 89.775 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.5067 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.0028 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.1584 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -67.3321 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.1584 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 171.3197 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.0162 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.5067 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -67.3321 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.5123 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -41.3725 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 65.1925 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 22.5439 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 163.6592 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -89.7758 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.4933 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 67.3496 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.0032 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 59.0167 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.1404 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.4933 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.1404 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -171.2976 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 67.3496 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 65.1926 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -89.7758 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.5123 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 22.5439 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -41.3724 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 163.6592 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -65.1932 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.5163 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 41.3637 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 89.7749 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -22.5481 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -163.6681 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953341 -1.218547 0.247020 2 1 0 -1.310216 -2.145193 -0.202125 3 1 0 -0.824735 -1.300188 1.324929 4 6 0 -1.429843 -0.000027 -0.271110 5 6 0 -0.953105 1.218498 0.246823 6 1 0 -1.813562 -0.000067 -1.291997 7 1 0 -1.309775 2.145110 -0.202543 8 1 0 -0.824618 1.300347 1.324725 9 6 0 0.953096 1.218505 -0.246823 10 1 0 1.309758 2.145120 0.202543 11 1 0 0.824608 1.300353 -1.324725 12 6 0 1.429843 -0.000016 0.271110 13 6 0 0.953350 -1.218539 -0.247020 14 1 0 1.813561 -0.000053 1.291998 15 1 0 1.310232 -2.145184 0.202124 16 1 0 0.824745 -1.300181 -1.324929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 H 1.088620 1.811524 0.000000 4 C 1.407233 2.149606 2.145673 0.000000 5 C 2.437044 3.412257 2.742730 1.407244 0.000000 6 H 2.143186 2.458200 3.084866 1.090619 2.143188 7 H 3.412234 4.290304 3.799804 2.149589 1.089841 8 H 2.742780 3.799845 2.600535 2.145684 1.088614 9 C 3.133305 4.054509 3.460477 2.676529 1.969082 10 H 4.054362 5.043294 4.205468 3.511612 2.445637 11 H 3.460685 4.205888 4.062488 2.807783 2.374179 12 C 2.676744 3.511931 2.807864 2.910637 2.676528 13 C 1.969656 2.446310 2.374716 2.676745 3.133305 14 H 3.198820 4.073329 2.941435 3.600413 3.198702 15 H 2.446310 2.651446 2.555933 3.511931 4.054509 16 H 2.374716 2.555933 3.121303 2.807865 3.460476 6 7 8 9 10 6 H 0.000000 7 H 2.458149 0.000000 8 H 3.084853 1.811505 0.000000 9 C 3.198702 2.445637 2.374179 0.000000 10 H 4.073157 2.650670 2.555093 1.089841 0.000000 11 H 2.941446 2.555093 3.120822 1.088614 1.811505 12 C 3.600413 3.511612 2.807782 1.407244 2.149589 13 C 3.198820 4.054362 3.460685 2.437044 3.412234 14 H 4.453431 4.073156 2.941445 2.143187 2.458149 15 H 4.073329 5.043294 4.205888 3.412257 4.290304 16 H 2.941435 4.205467 4.062488 2.742729 3.799804 11 12 13 14 15 11 H 0.000000 12 C 2.145683 0.000000 13 C 2.742779 1.407232 0.000000 14 H 3.084853 1.090619 2.143186 0.000000 15 H 3.799844 2.149607 1.089846 2.458200 0.000000 16 H 2.600533 2.145673 1.088620 3.084866 1.811524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951431 1.218528 -0.254293 2 1 0 -1.311730 2.145173 0.192113 3 1 0 -0.814598 1.300169 -1.331189 4 6 0 -1.431872 0.000006 0.260183 5 6 0 -0.951187 -1.218516 -0.254094 6 1 0 -1.823375 0.000045 1.278110 7 1 0 -1.311275 -2.145130 0.192535 8 1 0 -0.814473 -1.300365 -1.330983 9 6 0 0.951188 -1.218516 0.254094 10 1 0 1.311275 -2.145130 -0.192535 11 1 0 0.814473 -1.300365 1.330984 12 6 0 1.431871 0.000007 -0.260183 13 6 0 0.951431 1.218528 0.254293 14 1 0 1.823374 0.000045 -1.278111 15 1 0 1.311729 2.145173 -0.192113 16 1 0 0.814598 1.300169 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151917 4.0669031 2.4579373 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 230.5942079475 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: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV2CONTreopt.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=0.35D-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. 20 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= 1.51D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 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 5.092084 0.359578 0.375362 0.553069 -0.047627 -0.053276 2 H 0.359578 0.577355 -0.041721 -0.028098 0.005480 -0.007275 3 H 0.375362 -0.041721 0.575534 -0.033088 -0.008049 0.005619 4 C 0.553069 -0.028098 -0.033088 4.830492 0.552943 0.377835 5 C -0.047627 0.005480 -0.008049 0.552943 5.092109 -0.053283 6 H -0.053276 -0.007275 0.005619 0.377835 -0.053283 0.616998 7 H 0.005480 -0.000204 -0.000121 -0.028099 0.359584 -0.007275 8 H -0.008048 -0.000121 0.004804 -0.033079 0.375362 0.005619 9 C -0.021686 0.000565 -0.000147 -0.039928 0.148648 -0.001117 10 H 0.000565 -0.000002 -0.000044 0.002164 -0.009409 -0.000048 11 H -0.000147 -0.000044 0.000066 -0.007628 -0.023344 0.001521 12 C -0.039897 0.002160 -0.007623 -0.055016 -0.039928 -0.000544 13 C 0.148447 -0.009378 -0.023311 -0.039896 -0.021686 -0.001119 14 H -0.001119 -0.000048 0.001521 -0.000544 -0.001117 0.000027 15 H -0.009378 -0.000779 -0.002085 0.002160 0.000565 -0.000048 16 H -0.023311 -0.002085 0.002400 -0.007622 -0.000147 0.001521 7 8 9 10 11 12 1 C 0.005480 -0.008048 -0.021686 0.000565 -0.000147 -0.039897 2 H -0.000204 -0.000121 0.000565 -0.000002 -0.000044 0.002160 3 H -0.000121 0.004804 -0.000147 -0.000044 0.000066 -0.007623 4 C -0.028099 -0.033079 -0.039928 0.002164 -0.007628 -0.055016 5 C 0.359584 0.375362 0.148648 -0.009409 -0.023344 -0.039928 6 H -0.007275 0.005619 -0.001117 -0.000048 0.001521 -0.000544 7 H 0.577369 -0.041713 -0.009409 -0.000780 -0.002091 0.002164 8 H -0.041713 0.575544 -0.023344 -0.002091 0.002405 -0.007628 9 C -0.009409 -0.023344 5.092109 0.359584 0.375362 0.552943 10 H -0.000780 -0.002091 0.359584 0.577369 -0.041713 -0.028099 11 H -0.002091 0.002405 0.375362 -0.041713 0.575543 -0.033079 12 C 0.002164 -0.007628 0.552943 -0.028099 -0.033079 4.830493 13 C 0.000565 -0.000147 -0.047627 0.005480 -0.008048 0.553069 14 H -0.000048 0.001521 -0.053283 -0.007275 0.005619 0.377835 15 H -0.000002 -0.000044 0.005480 -0.000204 -0.000121 -0.028098 16 H -0.000044 0.000066 -0.008049 -0.000121 0.004804 -0.033088 13 14 15 16 1 C 0.148447 -0.001119 -0.009378 -0.023311 2 H -0.009378 -0.000048 -0.000779 -0.002085 3 H -0.023311 0.001521 -0.002085 0.002400 4 C -0.039896 -0.000544 0.002160 -0.007622 5 C -0.021686 -0.001117 0.000565 -0.000147 6 H -0.001119 0.000027 -0.000048 0.001521 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000147 0.001521 -0.000044 0.000066 9 C -0.047627 -0.053283 0.005480 -0.008049 10 H 0.005480 -0.007275 -0.000204 -0.000121 11 H -0.008048 0.005619 -0.000121 0.004804 12 C 0.553069 0.377835 -0.028098 -0.033088 13 C 5.092084 -0.053276 0.359578 0.375362 14 H -0.053276 0.616997 -0.007275 0.005619 15 H 0.359578 -0.007275 0.577355 -0.041721 16 H 0.375362 0.005619 -0.041721 0.575534 Mulliken charges: 1 1 C -0.330096 2 H 0.144616 3 H 0.150883 4 C -0.045666 5 C -0.330101 6 H 0.114846 7 H 0.144624 8 H 0.150894 9 C -0.330101 10 H 0.144624 11 H 0.150894 12 C -0.045666 13 C -0.330096 14 H 0.114846 15 H 0.144616 16 H 0.150883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034596 4 C 0.069180 5 C -0.034584 9 C -0.034583 12 C 0.069180 13 C -0.034596 APT charges: 1 1 C 0.125981 2 H -0.001834 3 H -0.029195 4 C -0.199048 5 C 0.125998 6 H 0.009166 7 H -0.001872 8 H -0.029198 9 C 0.125998 10 H -0.001872 11 H -0.029198 12 C -0.199049 13 C 0.125981 14 H 0.009166 15 H -0.001833 16 H -0.029195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094953 4 C -0.189882 5 C 0.094929 9 C 0.094929 12 C -0.189882 13 C 0.094953 Electronic spatial extent (au): = 571.2681 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= -42.3993 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= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0022 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3573 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= -111.4827 XXZZ= -73.1649 YYZZ= -70.6112 XXYZ= 0.0000 YYXZ= -3.3263 ZZXY= 0.0000 N-N= 2.305942079475D+02 E-N=-1.003323924268D+03 KE= 2.321958688609D+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 --- -565.6321 0.0005 0.0006 0.0008 21.0564 28.1304 Low frequencies --- 39.4208 194.2346 267.3995 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4916539 1.9413871 0.4002047 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 -- -565.6321 194.2346 267.3677 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 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 3 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 11 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 14 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.8040 387.4052 439.4052 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 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 3 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.04 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.04 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.6957 517.8905 780.5171 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 -0.05 0.06 -0.01 -0.04 0.06 -0.08 0.00 0.03 0.02 2 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 3 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 6 -0.05 -0.06 -0.01 -0.04 -0.06 -0.08 0.00 -0.03 0.02 6 1 0.38 0.00 0.08 0.58 0.00 0.11 -0.46 0.00 -0.17 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.02 -0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 9 6 -0.05 0.06 -0.01 0.04 -0.06 0.08 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.02 0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 6 -0.05 -0.06 -0.01 0.04 0.06 0.08 0.00 0.03 -0.02 14 1 0.38 0.00 0.08 -0.58 0.00 -0.11 0.46 0.00 0.17 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.5224 828.4148 882.3626 Red. masses -- 1.7436 1.1721 1.1195 Frc consts -- 0.6436 0.4739 0.5136 IR Inten -- 166.8915 0.0006 30.2225 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 2 1 0.33 0.02 0.11 0.19 -0.12 0.27 -0.40 0.00 -0.22 3 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 4 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 5 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 6 1 0.40 0.00 0.19 0.00 0.07 0.00 0.00 -0.16 0.00 7 1 0.33 -0.02 0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 8 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 0.10 -0.12 0.01 9 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 10 1 0.33 0.02 0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 11 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 12 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 14 1 0.40 0.00 0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 15 1 0.33 -0.02 0.11 0.19 0.12 0.27 0.40 0.00 0.22 16 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.3096 989.1455 990.3956 Red. masses -- 1.2577 1.6788 1.1776 Frc consts -- 0.6552 0.9678 0.6806 IR Inten -- 1.0301 0.0000 19.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 2 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 3 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 7 1 0.19 -0.19 -0.16 -0.25 -0.14 -0.27 -0.19 -0.07 -0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.24 0.07 0.05 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.19 -0.19 0.16 0.25 -0.14 0.27 -0.19 0.07 -0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.24 -0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 15 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.0343 1036.9300 1053.1882 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 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 0.00 2 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 3 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 0.00 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.27 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 8 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.00 10 1 -0.27 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.00 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1055.2653 1126.4622 1127.0907 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 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.04 2 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 3 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.04 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 8 1 -0.40 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 9 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.04 10 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 11 1 0.40 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.04 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 16 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.1841 1260.4132 1271.7783 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 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 3 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 11 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.4566 1301.6835 1439.8487 Red. masses -- 1.2878 2.0185 1.4071 Frc consts -- 1.2773 2.0151 1.7187 IR Inten -- 0.0001 1.7082 0.5925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 3 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5977 1549.6420 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 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 2 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 3 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.3781 1610.2686 3127.9612 Red. masses -- 1.6200 2.9510 1.0583 Frc consts -- 2.3121 4.5083 6.1010 IR Inten -- 0.0017 0.0000 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 3 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.35 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 8 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 11 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.35 34 35 36 A A A Frequencies -- 3128.9652 3132.1452 3132.5717 Red. masses -- 1.0587 1.0573 1.0606 Frc consts -- 6.1068 6.1114 6.1320 IR Inten -- 25.5384 52.4676 0.0236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 2 1 0.12 -0.31 -0.16 -0.12 0.30 0.15 -0.11 0.28 0.14 3 1 -0.05 -0.01 0.29 0.05 0.02 -0.36 0.04 0.01 -0.27 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 6 1 -0.08 0.00 0.21 0.00 0.00 -0.01 0.11 0.00 -0.29 7 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.30 0.15 8 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.29 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.30 -0.15 11 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.29 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 -0.08 0.00 0.21 0.00 0.00 0.01 -0.11 0.00 0.29 15 1 0.12 0.31 -0.16 0.12 0.30 -0.15 0.11 0.28 -0.14 16 1 -0.05 0.01 0.29 -0.05 0.02 0.36 -0.04 0.01 0.27 37 38 39 A A A Frequencies -- 3142.9992 3144.3414 3196.5815 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 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.01 0.04 0.02 -0.03 0.08 0.04 -0.12 0.31 0.15 3 1 0.03 0.01 -0.19 0.03 0.02 -0.23 -0.05 -0.03 0.34 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.24 0.00 0.60 -0.22 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 -0.04 0.02 -0.03 -0.08 0.04 0.12 0.31 -0.15 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 -0.12 0.31 0.15 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 -0.05 -0.03 0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.24 0.00 0.60 0.22 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 -0.04 0.02 0.03 0.08 -0.04 0.12 0.31 -0.15 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.8532 3200.6876 3202.8657 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7228 6.7238 6.7217 IR Inten -- 0.0000 0.0013 61.6414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 1 -0.11 0.30 0.14 -0.11 0.30 0.14 0.11 -0.28 -0.13 3 1 -0.05 -0.03 0.33 -0.05 -0.03 0.35 0.05 0.03 -0.34 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.05 0.00 0.14 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 0.11 0.29 -0.14 8 1 -0.05 0.03 0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 9 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 10 1 0.11 -0.30 -0.14 0.11 -0.29 -0.14 0.11 -0.29 -0.14 11 1 0.05 0.03 -0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.05 0.00 -0.14 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 0.30 -0.14 -0.11 -0.30 0.14 0.11 0.28 -0.13 16 1 0.05 -0.03 -0.33 -0.05 0.03 0.35 0.05 -0.03 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.70422 443.76303 734.25031 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 4.06690 2.45794 1 imaginary frequencies ignored. Zero-point vibrational energy 372949.4 (Joules/Mol) 89.13705 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.46 384.68 540.70 557.39 632.21 (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 0.890611D-52 -52.050312 -119.850273 Total V=0 0.193876D+14 13.287525 30.595656 Vib (Bot) 0.235872D-64 -64.627323 -148.809910 Vib (Bot) 1 0.102880D+01 0.012332 0.028396 Vib (Bot) 2 0.723796D+00 -0.140384 -0.323245 Vib (Bot) 3 0.482523D+00 -0.316482 -0.728726 Vib (Bot) 4 0.464278D+00 -0.333222 -0.767271 Vib (Bot) 5 0.393607D+00 -0.404937 -0.932402 Vib (Bot) 6 0.341658D+00 -0.466409 -1.073945 Vib (Bot) 7 0.312278D+00 -0.505458 -1.163861 Vib (V=0) 0.513469D+01 0.710514 1.636019 Vib (V=0) 1 0.164387D+01 0.215867 0.497052 Vib (V=0) 2 0.137971D+01 0.139786 0.321870 Vib (V=0) 3 0.119486D+01 0.077317 0.178028 Vib (V=0) 4 0.118232D+01 0.072733 0.167475 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 0.085725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129185D+06 5.111213 11.769004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067184 -0.000122208 0.000048305 2 1 -0.000026194 -0.000004780 0.000021542 3 1 -0.000020845 0.000020729 -0.000043009 4 6 0.000008397 -0.000048072 -0.000143600 5 6 0.000137992 0.000169864 0.000063983 6 1 0.000014235 -0.000001246 0.000055142 7 1 -0.000043972 0.000007617 0.000029376 8 1 -0.000043416 -0.000021903 -0.000033035 9 6 -0.000138236 0.000170006 -0.000064055 10 1 0.000044019 0.000007620 -0.000029348 11 1 0.000043453 -0.000021904 0.000033032 12 6 -0.000008098 -0.000048069 0.000143642 13 6 -0.000067436 -0.000122361 -0.000048376 14 1 -0.000014213 -0.000001246 -0.000055091 15 1 0.000026245 -0.000004780 -0.000021515 16 1 0.000020885 0.000020732 0.000043006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170006 RMS 0.000067799 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154014 RMS 0.000036469 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: R4 R9 R3 R13 R5 1 -0.56445 0.56406 0.11320 0.11320 -0.11320 R12 D33 D16 D38 D1 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)= 0.00051989 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 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R2 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 R3 2.65928 0.00010 0.00000 0.00054 0.00054 2.65983 R4 3.72211 -0.00004 0.00000 -0.00389 -0.00389 3.71822 R5 2.65931 0.00015 0.00000 0.00052 0.00052 2.65983 R6 2.06097 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R7 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R8 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R9 3.72103 -0.00004 0.00000 -0.00281 -0.00281 3.71822 R10 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R11 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R12 2.65931 0.00015 0.00000 0.00052 0.00052 2.65983 R13 2.65928 0.00010 0.00000 0.00054 0.00054 2.65983 R14 2.06097 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R15 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R16 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 A1 1.96382 0.00000 0.00000 -0.00040 -0.00040 1.96342 A2 2.06419 0.00001 0.00000 -0.00028 -0.00028 2.06390 A3 1.78608 0.00002 0.00000 0.00095 0.00095 1.78702 A4 2.05953 -0.00002 0.00000 -0.00065 -0.00065 2.05888 A5 1.70520 0.00002 0.00000 0.00086 0.00086 1.70606 A6 1.80846 -0.00002 0.00000 0.00029 0.00029 1.80874 A7 2.09388 0.00004 0.00000 -0.00032 -0.00032 2.09356 A8 2.05302 -0.00001 0.00000 0.00012 0.00012 2.05314 A9 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A10 2.06415 0.00001 0.00000 -0.00025 -0.00025 2.06390 A11 2.05954 -0.00003 0.00000 -0.00066 -0.00066 2.05887 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 1.78590 0.00003 0.00000 0.00113 0.00113 1.78702 A15 1.70517 0.00004 0.00000 0.00089 0.00089 1.70606 A16 1.78590 0.00003 0.00000 0.00113 0.00113 1.78702 A17 1.70517 0.00004 0.00000 0.00089 0.00089 1.70606 A18 1.80872 -0.00003 0.00000 0.00002 0.00002 1.80874 A19 1.96380 -0.00001 0.00000 -0.00038 -0.00038 1.96342 A20 2.06415 0.00001 0.00000 -0.00025 -0.00025 2.06390 A21 2.05954 -0.00003 0.00000 -0.00066 -0.00066 2.05887 A22 2.09388 0.00004 0.00000 -0.00032 -0.00032 2.09356 A23 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A24 2.05302 -0.00001 0.00000 0.00012 0.00012 2.05314 A25 1.80846 -0.00002 0.00000 0.00029 0.00029 1.80874 A26 1.78608 0.00002 0.00000 0.00095 0.00095 1.78702 A27 1.70520 0.00002 0.00000 0.00086 0.00086 1.70606 A28 2.06419 0.00001 0.00000 -0.00028 -0.00029 2.06390 A29 2.05953 -0.00002 0.00000 -0.00065 -0.00066 2.05888 A30 1.96382 0.00000 0.00000 -0.00040 -0.00040 1.96342 D1 -3.09824 -0.00004 0.00000 -0.00108 -0.00108 -3.09933 D2 -0.39354 -0.00001 0.00000 -0.00122 -0.00122 -0.39476 D3 0.72193 -0.00002 0.00000 0.00109 0.00109 0.72303 D4 -2.85655 0.00001 0.00000 0.00096 0.00096 -2.85559 D5 -1.13784 -0.00002 0.00000 0.00014 0.00014 -1.13769 D6 1.56687 0.00001 0.00000 0.00001 0.00001 1.56688 D7 3.09808 -0.00001 0.00000 0.00032 0.00032 3.09840 D8 -1.02979 0.00000 0.00000 0.00054 0.00054 -1.02926 D9 0.98015 0.00001 0.00000 0.00062 0.00062 0.98077 D10 -1.17517 0.00000 0.00000 0.00040 0.00040 -1.17476 D11 0.98015 0.00001 0.00000 0.00062 0.00062 0.98077 D12 2.99009 0.00002 0.00000 0.00070 0.00070 2.99080 D13 0.94276 -0.00002 0.00000 0.00010 0.00010 0.94286 D14 3.09808 -0.00001 0.00000 0.00032 0.00032 3.09840 D15 -1.17517 0.00000 0.00000 0.00040 0.00040 -1.17476 D16 3.09817 0.00005 0.00000 0.00115 0.00115 3.09933 D17 -0.72209 0.00001 0.00000 -0.00094 -0.00094 -0.72303 D18 1.13782 0.00003 0.00000 -0.00013 -0.00013 1.13769 D19 0.39347 0.00002 0.00000 0.00129 0.00129 0.39476 D20 2.85639 -0.00003 0.00000 -0.00080 -0.00080 2.85559 D21 -1.56688 0.00000 0.00000 0.00001 0.00001 -1.56688 D22 -3.09784 0.00001 0.00000 -0.00056 -0.00055 -3.09840 D23 1.17547 0.00000 0.00000 -0.00071 -0.00071 1.17476 D24 -0.94253 0.00002 0.00000 -0.00033 -0.00033 -0.94286 D25 1.03004 0.00000 0.00000 -0.00078 -0.00078 1.02926 D26 -0.97984 -0.00001 0.00000 -0.00093 -0.00093 -0.98077 D27 -3.09784 0.00001 0.00000 -0.00056 -0.00056 -3.09840 D28 -0.97984 -0.00001 0.00000 -0.00093 -0.00093 -0.98077 D29 -2.98971 -0.00002 0.00000 -0.00109 -0.00109 -2.99080 D30 1.17547 0.00000 0.00000 -0.00071 -0.00071 1.17476 D31 1.13783 0.00003 0.00000 -0.00013 -0.00013 1.13769 D32 -1.56688 0.00000 0.00000 0.00001 0.00001 -1.56688 D33 3.09817 0.00005 0.00000 0.00115 0.00115 3.09933 D34 0.39347 0.00002 0.00000 0.00129 0.00129 0.39476 D35 -0.72208 0.00001 0.00000 -0.00094 -0.00094 -0.72303 D36 2.85639 -0.00003 0.00000 -0.00080 -0.00080 2.85559 D37 -1.13784 -0.00002 0.00000 0.00014 0.00014 -1.13769 D38 -3.09824 -0.00004 0.00000 -0.00108 -0.00108 -3.09933 D39 0.72193 -0.00002 0.00000 0.00109 0.00109 0.72303 D40 1.56687 0.00001 0.00000 0.00001 0.00001 1.56688 D41 -0.39354 -0.00001 0.00000 -0.00122 -0.00122 -0.39476 D42 -2.85655 0.00001 0.00000 0.00096 0.00096 -2.85559 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:11:28 2014.