Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5344. 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 30-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ ts_opt ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25569 0.80861 -0.08508 C -0.74674 2.16689 -0.08433 H -0.59325 0.27447 -1.00961 H -1.34901 2.36226 -1.00796 C 1.68646 1.62536 -1.47225 H 2.80291 1.65789 -1.55272 H 1.30092 1.07291 -2.36675 C 1.26804 2.7805 -1.47263 H 2.14651 3.47014 -1.55439 H 0.61745 2.95744 -2.36673 C 1.16627 0.64553 0.19189 H 1.48317 1.12896 1.09231 H 1.51607 -0.36567 0.18783 C 0.24241 3.20154 0.19195 H -0.13526 4.20267 0.18792 H 0.79567 3.03267 1.09211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4443 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4578 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4578 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.2286 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.0 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.0 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2747 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 115.8947 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 113.4227 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 110.273 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.9034 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 113.4162 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.4686 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 108.1924 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 109.4716 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.2642 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 109.4757 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 111.8577 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 108.1731 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.2836 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 111.8592 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.4672 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.4759 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.4711 calculate D2E/DX2 analytically ! ! A19 A(1,11,5) 92.3391 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 113.4672 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 115.0788 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 113.6925 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 112.0125 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(2,14,8) 92.3391 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 115.0768 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 113.4692 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 112.0146 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 113.6904 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0567 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -130.5117 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 130.6281 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0598 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -64.3074 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 52.8322 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -179.9834 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 64.7496 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -178.1108 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -50.9264 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 64.2413 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 179.9192 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -52.8965 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -64.8151 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) 50.8628 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 178.0471 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0576 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 117.3237 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -120.5922 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -117.2108 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0553 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 122.1395 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 120.7138 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -122.02 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0641 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,1) -179.3055 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 63.7476 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -61.0054 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,1) -61.7407 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) -178.6877 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 56.5593 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,1) 60.7855 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -56.1615 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 179.0855 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,2) -60.8747 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -179.173 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 56.0739 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,2) 179.2366 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 60.9383 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -63.8148 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,2) 61.6739 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -56.6244 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) 178.6225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -0.255695 0.808609 -0.085081 2 6 0 -0.746745 2.166893 -0.084325 3 1 0 -0.593245 0.274468 -1.009610 4 1 0 -1.349005 2.362262 -1.007962 5 6 0 1.686459 1.625360 -1.472248 6 1 0 2.802912 1.657891 -1.552722 7 1 0 1.300915 1.072906 -2.366753 8 6 0 1.268041 2.780502 -1.472628 9 1 0 2.146507 3.470137 -1.554392 10 1 0 0.617449 2.957436 -2.366732 11 6 0 1.166267 0.645534 0.191885 12 1 0 1.483174 1.128956 1.092315 13 1 0 1.516066 -0.365666 0.187830 14 6 0 0.242413 3.201543 0.191948 15 1 0 -0.135257 4.202667 0.187922 16 1 0 0.795674 3.032673 1.092106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444322 0.000000 3 H 1.119821 2.112104 0.000000 4 H 2.112079 1.119818 2.220374 0.000000 5 C 2.522554 2.853080 2.689981 3.157947 0.000000 6 H 3.497188 3.874962 3.707116 4.246330 1.119822 7 H 2.774692 3.255640 2.463165 3.245124 1.119817 8 C 2.852266 2.522551 3.155785 2.690683 1.228586 9 H 3.874685 3.497206 4.244447 3.707368 1.903049 10 H 3.253578 2.774052 3.241277 2.463216 1.928032 11 C 1.457834 2.459764 2.162675 3.273131 2.000000 12 H 2.124275 2.726597 3.075671 3.735431 2.620062 13 H 2.143021 3.407086 2.508551 4.132813 2.597899 14 C 2.459877 1.457828 3.272588 2.162589 2.709090 15 H 3.407150 2.142992 4.132140 2.508070 3.566136 16 H 2.727198 2.124294 3.735506 3.075612 3.057767 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 1.903286 1.927803 0.000000 9 H 1.927461 2.668647 1.119814 0.000000 10 H 2.669771 2.004640 1.119820 1.805762 0.000000 11 C 2.597523 2.597577 2.709068 3.462476 3.491792 12 H 3.002948 3.464319 3.058237 3.595302 4.007221 13 H 2.963153 2.939672 3.566091 4.259833 4.286759 14 C 3.461630 3.492631 2.000000 2.597579 2.597514 15 H 4.258939 4.287699 2.597928 2.962888 2.939970 16 H 3.593626 4.007451 2.620035 3.003344 3.464244 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.717847 2.577939 3.787768 0.000000 15 H 3.787767 3.589561 4.857626 1.070000 0.000000 16 H 2.578017 2.024055 3.589622 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194289 0.724645 -0.434524 2 6 0 1.197815 -0.719672 -0.433904 3 1 0 0.986724 1.111740 -1.464608 4 1 0 0.993162 -1.108624 -1.463868 5 6 0 -1.310444 0.611582 -0.157375 6 1 0 -2.178827 0.958756 0.458564 7 1 0 -1.459316 0.999707 -1.197176 8 6 0 -1.307513 -0.617000 -0.158120 9 1 0 -2.174938 -0.968700 0.456588 10 1 0 -1.453511 -1.004924 -1.198407 11 6 0 0.383792 1.359775 0.597457 12 1 0 0.604075 1.013384 1.585581 13 1 0 0.390358 2.429680 0.584833 14 6 0 0.389414 -1.358066 0.597699 15 1 0 0.400485 -2.427935 0.585173 16 1 0 0.607674 -1.010667 1.585918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4604604 4.1135444 2.7765889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9730859972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.470096732 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701195. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-02 8.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-03 2.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-09 6.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-11 4.27D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-14 3.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19153 -11.19090 -11.17182 -11.17079 -11.17015 Alpha occ. eigenvalues -- -11.17001 -1.13374 -1.06041 -0.97020 -0.85864 Alpha occ. eigenvalues -- -0.74987 -0.70711 -0.66937 -0.64891 -0.59988 Alpha occ. eigenvalues -- -0.57007 -0.54898 -0.52071 -0.47984 -0.47140 Alpha occ. eigenvalues -- -0.43375 -0.35237 -0.30181 Alpha virt. eigenvalues -- 0.13941 0.15841 0.23964 0.26751 0.28939 Alpha virt. eigenvalues -- 0.30502 0.31185 0.34818 0.35738 0.37783 Alpha virt. eigenvalues -- 0.39758 0.43529 0.45067 0.47555 0.54511 Alpha virt. eigenvalues -- 0.56765 0.59751 0.77628 0.90279 0.94951 Alpha virt. eigenvalues -- 0.97999 0.98322 0.99552 1.02302 1.06108 Alpha virt. eigenvalues -- 1.07382 1.14414 1.17884 1.17898 1.24401 Alpha virt. eigenvalues -- 1.25697 1.26985 1.27280 1.28666 1.32171 Alpha virt. eigenvalues -- 1.35739 1.36948 1.37812 1.38782 1.40016 Alpha virt. eigenvalues -- 1.41864 1.42283 1.48178 1.54144 1.65334 Alpha virt. eigenvalues -- 1.68429 2.12813 2.12892 2.16304 2.54745 Alpha virt. eigenvalues -- 2.84309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392630 0.486540 0.394414 -0.057434 -0.088345 0.000708 2 C 0.486540 5.392609 -0.057437 0.394438 -0.038218 0.000574 3 H 0.394414 -0.057437 0.512831 -0.002979 0.002174 -0.000043 4 H -0.057434 0.394438 -0.002979 0.512858 0.000309 0.000008 5 C -0.088345 -0.038218 0.002174 0.000309 5.660710 0.418470 6 H 0.000708 0.000574 -0.000043 0.000008 0.418470 0.520247 7 H -0.007992 0.000206 0.001593 -0.000039 0.420576 -0.032373 8 C -0.038328 -0.088355 0.000310 0.002169 0.027355 -0.091548 9 H 0.000576 0.000706 0.000008 -0.000043 -0.091568 -0.021846 10 H 0.000210 -0.007985 -0.000038 0.001593 -0.093299 0.007535 11 C 0.333075 -0.100693 -0.054333 0.004935 0.232413 -0.008376 12 H -0.052416 -0.001563 0.002955 0.000025 -0.008599 -0.000142 13 H -0.040647 0.004211 -0.003347 -0.000088 -0.013558 -0.000053 14 C -0.100668 0.333023 0.004937 -0.054342 -0.034871 0.002448 15 H 0.004212 -0.040645 -0.000089 -0.003351 0.000512 -0.000018 16 H -0.001555 -0.052412 0.000025 0.002955 -0.000188 0.000039 7 8 9 10 11 12 1 C -0.007992 -0.038328 0.000576 0.000210 0.333075 -0.052416 2 C 0.000206 -0.088355 0.000706 -0.007985 -0.100693 -0.001563 3 H 0.001593 0.000310 0.000008 -0.000038 -0.054333 0.002955 4 H -0.000039 0.002169 -0.000043 0.001593 0.004935 0.000025 5 C 0.420576 0.027355 -0.091568 -0.093299 0.232413 -0.008599 6 H -0.032373 -0.091548 -0.021846 0.007535 -0.008376 -0.000142 7 H 0.537598 -0.093351 0.007536 -0.019389 -0.012280 0.000314 8 C -0.093351 5.660691 0.418435 0.420583 -0.034875 -0.000182 9 H 0.007536 0.418435 0.520236 -0.032368 0.002456 0.000038 10 H -0.019389 0.420583 -0.032368 0.537562 0.002691 -0.000017 11 C -0.012280 -0.034875 0.002456 0.002691 5.344891 0.380190 12 H 0.000314 -0.000182 0.000038 -0.000017 0.380190 0.489556 13 H -0.000090 0.000512 -0.000018 -0.000032 0.383574 -0.030027 14 C 0.002698 0.232514 -0.008369 -0.012294 -0.053164 -0.000990 15 H -0.000032 -0.013563 -0.000052 -0.000089 0.000396 -0.000035 16 H -0.000017 -0.008613 -0.000142 0.000314 -0.000986 0.000944 13 14 15 16 1 C -0.040647 -0.100668 0.004212 -0.001555 2 C 0.004211 0.333023 -0.040645 -0.052412 3 H -0.003347 0.004937 -0.000089 0.000025 4 H -0.000088 -0.054342 -0.003351 0.002955 5 C -0.013558 -0.034871 0.000512 -0.000188 6 H -0.000053 0.002448 -0.000018 0.000039 7 H -0.000090 0.002698 -0.000032 -0.000017 8 C 0.000512 0.232514 -0.013563 -0.008613 9 H -0.000018 -0.008369 -0.000052 -0.000142 10 H -0.000032 -0.012294 -0.000089 0.000314 11 C 0.383574 -0.053164 0.000396 -0.000986 12 H -0.030027 -0.000990 -0.000035 0.000944 13 H 0.478849 0.000395 0.000000 -0.000035 14 C 0.000395 5.344888 0.383564 0.380174 15 H 0.000000 0.383564 0.478862 -0.030020 16 H -0.000035 0.380174 -0.030020 0.489561 Mulliken charges: 1 1 C -0.224980 2 C -0.224999 3 H 0.199019 4 H 0.198986 5 C -0.393875 6 H 0.204369 7 H 0.195042 8 C -0.393754 9 H 0.204415 10 H 0.195022 11 C -0.419913 12 H 0.219949 13 H 0.220357 14 C -0.419943 15 H 0.220350 16 H 0.219955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025960 2 C -0.026013 5 C 0.005536 8 C 0.005683 11 C 0.020393 14 C 0.020362 APT charges: 1 1 C -0.267807 2 C -0.268210 3 H 0.328399 4 H 0.328720 5 C -0.970775 6 H 0.515356 7 H 0.443130 8 C -0.970267 9 H 0.515396 10 H 0.443048 11 C -1.031101 12 H 0.417349 13 H 0.565310 14 C -1.031196 15 H 0.565285 16 H 0.417363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060593 2 C 0.060510 5 C -0.012290 8 C -0.011824 11 C -0.048441 14 C -0.048548 Electronic spatial extent (au): = 550.8794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8066 Y= -0.0045 Z= 0.1922 Tot= 1.8168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9488 YY= -39.2850 ZZ= -36.6580 XY= -0.0083 XZ= 1.4894 YZ= 0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3182 YY= 0.3456 ZZ= 2.9726 XY= -0.0083 XZ= 1.4894 YZ= 0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7492 YYY= -0.0010 ZZZ= -0.7072 XYY= 0.3260 XXY= -0.0465 XXZ= 2.6790 XZZ= -0.5048 YZZ= -0.0020 YYZ= 1.7397 XYZ= 0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.8158 YYYY= -289.3087 ZZZZ= -122.4401 XXXY= 0.0137 XXXZ= 1.2363 YYYX= -0.0944 YYYZ= 0.0207 ZZZX= 5.6158 ZZZY= 0.0133 XXYY= -113.8519 XXZZ= -75.5240 YYZZ= -71.2622 XXYZ= -0.0048 YYXZ= 2.7481 ZZXY= -0.0095 N-N= 2.339730859972D+02 E-N=-1.005753604933D+03 KE= 2.311518070306D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.989 -0.023 67.494 -0.616 -0.005 51.427 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017557478 0.075568910 -0.043601769 2 6 0.034702677 -0.069317697 -0.043820860 3 1 -0.005439204 -0.005943151 0.038046161 4 1 -0.007889330 0.001065417 0.038020632 5 6 0.138477915 -0.318531442 0.004281666 6 1 -0.019830515 -0.029192611 0.013271518 7 1 0.010638580 -0.017019977 0.035226392 8 6 -0.097577412 0.333349649 0.004078394 9 1 -0.033922020 0.009780885 0.013276249 10 1 -0.002692474 0.019867806 0.035222840 11 6 -0.022695054 -0.001933447 -0.029770450 12 1 0.013419945 0.011428822 -0.005828221 13 1 0.007768134 -0.003664960 -0.011434885 14 6 -0.018654468 -0.013034136 -0.029701307 15 1 0.003612663 0.007778199 -0.011422346 16 1 0.017638041 -0.000202269 -0.005844014 ------------------------------------------------------------------- Cartesian Forces: Max 0.333349649 RMS 0.075030809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.351288879 RMS 0.042106880 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05398 -0.00101 0.01238 0.01377 0.01665 Eigenvalues --- 0.02515 0.02748 0.03702 0.04157 0.04680 Eigenvalues --- 0.04771 0.05024 0.05324 0.05350 0.05859 Eigenvalues --- 0.06287 0.06754 0.07050 0.07217 0.09643 Eigenvalues --- 0.10298 0.10762 0.11931 0.12252 0.15560 Eigenvalues --- 0.20566 0.23790 0.26195 0.28398 0.29173 Eigenvalues --- 0.29351 0.30085 0.30262 0.30454 0.33795 Eigenvalues --- 0.35221 0.38930 0.40262 0.40801 0.41044 Eigenvalues --- 0.42016 1.24807 Eigenvectors required to have negative eigenvalues: R9 R12 R3 R5 R1 1 0.63229 0.63215 -0.14992 -0.14991 0.11437 D20 D18 D13 D6 D16 1 -0.11044 0.11004 0.08919 -0.08907 0.07511 RFO step: Lambda0=5.681694923D-02 Lambda=-1.56873115D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04763237 RMS(Int)= 0.00208345 Iteration 2 RMS(Cart)= 0.00182982 RMS(Int)= 0.00074531 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00074531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72937 -0.04361 0.00000 -0.01971 -0.02029 2.70908 R2 2.11616 -0.02694 0.00000 -0.02358 -0.02358 2.09258 R3 2.75491 0.01226 0.00000 -0.04092 -0.04065 2.71426 R4 2.11615 -0.02693 0.00000 -0.02332 -0.02332 2.09283 R5 2.75490 0.01227 0.00000 -0.04932 -0.05012 2.70477 R6 2.11616 -0.02157 0.00000 -0.02222 -0.02222 2.09394 R7 2.11615 -0.02340 0.00000 -0.02403 -0.02403 2.09212 R8 2.32169 0.35129 0.00000 0.07476 0.07536 2.39705 R9 3.77945 -0.05818 0.00000 0.11388 0.11410 3.89355 R10 2.11614 -0.02156 0.00000 -0.02442 -0.02442 2.09172 R11 2.11615 -0.02342 0.00000 -0.02459 -0.02459 2.09157 R12 3.77945 -0.05822 0.00000 0.19643 0.19660 3.97605 R13 2.02201 0.00423 0.00000 0.00163 0.00163 2.02363 R14 2.02201 0.00605 0.00000 0.00300 0.00300 2.02501 R15 2.02201 0.00605 0.00000 0.00265 0.00265 2.02466 R16 2.02201 0.00424 0.00000 0.00178 0.00178 2.02379 A1 1.92466 0.00677 0.00000 0.00487 0.00388 1.92853 A2 2.02274 0.01812 0.00000 0.01572 0.01616 2.03891 A3 1.97960 0.00240 0.00000 0.01229 0.01167 1.99127 A4 1.92463 0.00678 0.00000 0.00801 0.00712 1.93175 A5 2.02290 0.01814 0.00000 0.01529 0.01439 2.03728 A6 1.97949 0.00238 0.00000 0.01927 0.01913 1.99862 A7 1.87568 -0.00692 0.00000 0.02116 0.01927 1.89495 A8 1.88831 0.04025 0.00000 0.03411 0.03310 1.92141 A9 1.91064 -0.00689 0.00000 -0.03177 -0.03109 1.87955 A10 1.92447 0.02025 0.00000 0.02976 0.02975 1.95423 A11 1.91071 -0.00944 0.00000 -0.04169 -0.04199 1.86872 A12 1.95229 -0.03580 0.00000 -0.00982 -0.00991 1.94237 A13 1.88798 0.04028 0.00000 0.04470 0.04330 1.93127 A14 1.92481 0.02019 0.00000 0.02907 0.02773 1.95254 A15 1.95231 -0.03576 0.00000 -0.03934 -0.03949 1.91282 A16 1.87566 -0.00692 0.00000 0.03170 0.02976 1.90542 A17 1.91071 -0.00692 0.00000 -0.03572 -0.03542 1.87530 A18 1.91063 -0.00943 0.00000 -0.02725 -0.02634 1.88429 A19 1.61162 0.02866 0.00000 0.00912 0.00887 1.62049 A20 1.98038 -0.01304 0.00000 0.01757 0.01824 1.99861 A21 2.00850 0.00639 0.00000 0.01958 0.01892 2.02742 A22 1.98431 -0.01306 0.00000 -0.04097 -0.04164 1.94267 A23 1.95499 -0.01933 0.00000 -0.03421 -0.03384 1.92114 A24 1.91063 0.01024 0.00000 0.02219 0.02042 1.93106 A25 1.61162 0.02858 0.00000 0.01604 0.01634 1.62796 A26 2.00847 0.00641 0.00000 0.02500 0.02491 2.03338 A27 1.98041 -0.01301 0.00000 0.01695 0.01702 1.99743 A28 1.95502 -0.01932 0.00000 -0.03755 -0.03748 1.91755 A29 1.98427 -0.01302 0.00000 -0.05140 -0.05245 1.93182 A30 1.91063 0.01022 0.00000 0.02404 0.02172 1.93235 D1 0.00099 -0.00001 0.00000 -0.00925 -0.00934 -0.00836 D2 -2.27786 -0.02625 0.00000 -0.05829 -0.05810 -2.33595 D3 2.27989 0.02623 0.00000 0.02719 0.02665 2.30654 D4 0.00104 -0.00001 0.00000 -0.02185 -0.02210 -0.02105 D5 -1.12238 -0.01993 0.00000 -0.01606 -0.01509 -1.13747 D6 0.92210 -0.02351 0.00000 -0.05270 -0.05254 0.86955 D7 -3.14130 -0.01514 0.00000 0.01262 0.01353 -3.12777 D8 1.13009 0.00957 0.00000 0.01804 0.01857 1.14866 D9 -3.10862 0.00598 0.00000 -0.01860 -0.01888 -3.12750 D10 -0.88883 0.01436 0.00000 0.04673 0.04720 -0.84164 D11 1.12122 0.01998 0.00000 0.01764 0.01647 1.13769 D12 3.14018 0.01515 0.00000 -0.00964 -0.01044 3.12974 D13 -0.92322 0.02355 0.00000 0.06263 0.06254 -0.86068 D14 -1.13124 -0.00953 0.00000 -0.02746 -0.02828 -1.15952 D15 0.88772 -0.01435 0.00000 -0.05474 -0.05519 0.83254 D16 3.10751 -0.00596 0.00000 0.01753 0.01779 3.12530 D17 0.00100 0.00001 0.00000 -0.07897 -0.07926 -0.07826 D18 2.04768 0.02655 0.00000 0.00162 0.00288 2.05057 D19 -2.10473 0.00414 0.00000 -0.03976 -0.03850 -2.14323 D20 -2.04571 -0.02653 0.00000 -0.14106 -0.14229 -2.18800 D21 0.00097 0.00000 0.00000 -0.06046 -0.06014 -0.05917 D22 2.13174 -0.02240 0.00000 -0.10185 -0.10152 2.03021 D23 2.10685 -0.00414 0.00000 -0.10200 -0.10249 2.00437 D24 -2.12965 0.02240 0.00000 -0.02141 -0.02034 -2.14999 D25 0.00112 0.00000 0.00000 -0.06280 -0.06173 -0.06061 D26 -3.12947 -0.00128 0.00000 0.04696 0.04749 -3.08198 D27 1.11260 0.00219 0.00000 0.03354 0.03386 1.14647 D28 -1.06475 0.01450 0.00000 0.06406 0.06358 -1.00116 D29 -1.07758 -0.01919 0.00000 0.02971 0.03055 -1.04703 D30 -3.11869 -0.01572 0.00000 0.01629 0.01692 -3.10177 D31 0.98715 -0.00341 0.00000 0.04681 0.04664 1.03379 D32 1.06091 -0.02424 0.00000 0.03168 0.03290 1.09381 D33 -0.98020 -0.02077 0.00000 0.01826 0.01927 -0.96093 D34 3.12563 -0.00846 0.00000 0.04878 0.04899 -3.10857 D35 -1.06246 0.02427 0.00000 0.06495 0.06469 -0.99778 D36 -3.12716 0.00850 0.00000 0.03939 0.03965 -3.08751 D37 0.97867 0.02080 0.00000 0.07843 0.07758 1.05626 D38 3.12827 0.00127 0.00000 0.05787 0.05772 -3.09720 D39 1.06357 -0.01450 0.00000 0.03231 0.03268 1.09625 D40 -1.11378 -0.00220 0.00000 0.07135 0.07061 -1.04316 D41 1.07641 0.01918 0.00000 0.05624 0.05653 1.13294 D42 -0.98828 0.00342 0.00000 0.03067 0.03149 -0.95679 D43 3.11755 0.01571 0.00000 0.06971 0.06943 -3.09620 Item Value Threshold Converged? Maximum Force 0.351289 0.000450 NO RMS Force 0.042107 0.000300 NO Maximum Displacement 0.178665 0.001800 NO RMS Displacement 0.047360 0.001200 NO Predicted change in Energy=-3.280176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250621 0.810609 -0.067954 2 6 0 -0.751751 2.153720 -0.077168 3 1 0 -0.606884 0.257711 -0.958791 4 1 0 -1.372730 2.333324 -0.976409 5 6 0 1.707508 1.613262 -1.525230 6 1 0 2.812535 1.569355 -1.594504 7 1 0 1.278207 1.042175 -2.370944 8 6 0 1.318796 2.820697 -1.522052 9 1 0 2.185004 3.509678 -1.508066 10 1 0 0.684505 3.051982 -2.399099 11 6 0 1.149601 0.643195 0.204763 12 1 0 1.498557 1.164165 1.072843 13 1 0 1.515548 -0.363936 0.196080 14 6 0 0.188160 3.193493 0.212784 15 1 0 -0.187650 4.196645 0.193889 16 1 0 0.777145 3.026097 1.091416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433584 0.000000 3 H 1.107343 2.095971 0.000000 4 H 2.098352 1.107478 2.212465 0.000000 5 C 2.569470 2.904640 2.741311 3.210539 0.000000 6 H 3.505563 3.917643 3.717118 4.299085 1.108066 7 H 2.773932 3.258477 2.482565 3.261788 1.107101 8 C 2.935630 2.611458 3.254904 2.789188 1.268466 9 H 3.910392 3.537036 4.321068 3.784698 1.955681 10 H 3.366371 2.874208 3.398547 2.602448 1.969796 11 C 1.436323 2.444649 2.141890 3.257892 2.060380 12 H 2.118029 2.713970 3.063017 3.716269 2.644869 13 H 2.137434 3.399103 2.494972 4.122147 2.628511 14 C 2.439156 1.431305 3.259371 2.142533 2.797542 15 H 3.396729 2.136639 4.125485 2.499195 3.636050 16 H 2.703484 2.112854 3.712525 3.062319 3.115849 6 7 8 9 10 6 H 0.000000 7 H 1.798594 0.000000 8 C 1.949964 1.971142 0.000000 9 H 2.041108 2.766841 1.106891 0.000000 10 H 2.715523 2.095853 1.106810 1.804141 0.000000 11 C 2.619252 2.609595 2.784247 3.496079 3.577522 12 H 3.000909 3.452985 3.083811 3.554396 4.034962 13 H 2.937002 2.936510 3.623890 4.284527 4.369678 14 C 3.576515 3.534405 2.104037 2.654936 2.662389 15 H 4.370596 4.321780 2.665908 2.999676 2.965551 16 H 3.671385 4.021808 2.676899 2.995534 3.491840 11 12 13 14 15 11 C 0.000000 12 H 1.070861 0.000000 13 H 1.071590 1.761844 0.000000 14 C 2.725519 2.564179 3.797044 0.000000 15 H 3.796757 3.579356 4.868243 1.071402 0.000000 16 H 2.569649 1.996890 3.583181 1.070943 1.762546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173144 0.766200 -0.429810 2 6 0 1.230303 -0.666128 -0.448033 3 1 0 0.978151 1.159435 -1.446448 4 1 0 1.058046 -1.051440 -1.471932 5 6 0 -1.376203 0.584162 -0.165488 6 1 0 -2.214767 0.970245 0.447343 7 1 0 -1.484732 0.972822 -1.196428 8 6 0 -1.362313 -0.683870 -0.135397 9 1 0 -2.137580 -1.066517 0.555798 10 1 0 -1.522081 -1.121916 -1.139199 11 6 0 0.369551 1.369713 0.596364 12 1 0 0.562251 1.003989 1.584219 13 1 0 0.323718 2.440314 0.592167 14 6 0 0.501836 -1.352511 0.575123 15 1 0 0.537839 -2.423047 0.551446 16 1 0 0.681245 -0.989274 1.566481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4383404 3.9412900 2.6760599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8113957288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.001495 -0.007002 -0.017966 Ang= -2.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724680. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.503332460 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0018 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 -0.011884659 0.062176525 -0.040458302 2 6 0.033339108 -0.055360368 -0.039288666 3 1 -0.005760781 -0.008422333 0.031970813 4 1 -0.010227834 0.002679736 0.031919558 5 6 0.088475031 -0.218121427 0.000800069 6 1 -0.016109177 -0.020493913 0.013455416 7 1 0.006302309 -0.012827353 0.028436406 8 6 -0.056033618 0.227092299 0.007021213 9 1 -0.025614779 0.006216457 0.011230829 10 1 -0.004963836 0.014157223 0.029346233 11 6 -0.019050899 -0.005290190 -0.020459287 12 1 0.012409913 0.008647225 -0.006643936 13 1 0.006689558 -0.002038726 -0.010429990 14 6 -0.016642778 -0.005941327 -0.020149492 15 1 0.003919093 0.005821852 -0.010408599 16 1 0.015153348 0.001704322 -0.006342265 ------------------------------------------------------------------- Cartesian Forces: Max 0.227092299 RMS 0.052032755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.239851212 RMS 0.029528340 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.05685 0.00257 0.01238 0.01379 0.01680 Eigenvalues --- 0.02514 0.02744 0.03700 0.04154 0.04693 Eigenvalues --- 0.04764 0.05025 0.05319 0.05379 0.05858 Eigenvalues --- 0.06282 0.06751 0.07065 0.07206 0.09591 Eigenvalues --- 0.10292 0.10757 0.11912 0.12218 0.15549 Eigenvalues --- 0.20509 0.23776 0.26162 0.28397 0.29173 Eigenvalues --- 0.29351 0.30088 0.30293 0.30451 0.33786 Eigenvalues --- 0.35185 0.38959 0.40262 0.40798 0.41043 Eigenvalues --- 0.42012 1.23526 Eigenvectors required to have negative eigenvalues: R12 R9 R5 R3 D18 1 -0.63377 -0.63064 0.14960 0.14839 -0.12135 R1 D20 D6 D13 D9 1 -0.11733 0.11141 0.09072 -0.08930 0.07550 RFO step: Lambda0=3.770631768D-02 Lambda=-1.03309323D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.03836166 RMS(Int)= 0.00172502 Iteration 2 RMS(Cart)= 0.00133772 RMS(Int)= 0.00085246 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00085246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70908 -0.03429 0.00000 -0.01907 -0.01938 2.68970 R2 2.09258 -0.01966 0.00000 -0.02259 -0.02259 2.06998 R3 2.71426 0.00874 0.00000 -0.04784 -0.04796 2.66630 R4 2.09283 -0.01975 0.00000 -0.02277 -0.02277 2.07006 R5 2.70477 0.01004 0.00000 -0.04673 -0.04691 2.65787 R6 2.09394 -0.01609 0.00000 -0.02330 -0.02330 2.07064 R7 2.09212 -0.01755 0.00000 -0.02418 -0.02418 2.06794 R8 2.39705 0.23985 0.00000 0.06154 0.06185 2.45891 R9 3.89355 -0.04781 0.00000 0.14777 0.14789 4.04144 R10 2.09172 -0.01603 0.00000 -0.02272 -0.02272 2.06900 R11 2.09157 -0.01745 0.00000 -0.02422 -0.02422 2.06735 R12 3.97605 -0.04724 0.00000 0.15227 0.15236 4.12841 R13 2.02363 0.00286 0.00000 0.00107 0.00107 2.02471 R14 2.02501 0.00429 0.00000 0.00215 0.00215 2.02717 R15 2.02466 0.00426 0.00000 0.00201 0.00201 2.02667 R16 2.02379 0.00286 0.00000 0.00108 0.00108 2.02487 A1 1.92853 0.00565 0.00000 0.01258 0.01151 1.94005 A2 2.03891 0.01189 0.00000 0.01642 0.01602 2.05492 A3 1.99127 0.00243 0.00000 0.01891 0.01819 2.00946 A4 1.93175 0.00483 0.00000 0.01174 0.01067 1.94242 A5 2.03728 0.01290 0.00000 0.01698 0.01653 2.05381 A6 1.99862 0.00240 0.00000 0.01857 0.01788 2.01650 A7 1.89495 -0.00487 0.00000 0.03101 0.02832 1.92327 A8 1.92141 0.02851 0.00000 0.04408 0.04266 1.96408 A9 1.87955 -0.00653 0.00000 -0.04457 -0.04402 1.83553 A10 1.95423 0.01390 0.00000 0.02925 0.02805 1.98228 A11 1.86872 -0.00867 0.00000 -0.04248 -0.04221 1.82651 A12 1.94237 -0.02381 0.00000 -0.02114 -0.02097 1.92140 A13 1.93127 0.02737 0.00000 0.03969 0.03833 1.96961 A14 1.95254 0.01407 0.00000 0.03180 0.03061 1.98316 A15 1.91282 -0.02295 0.00000 -0.01887 -0.01863 1.89419 A16 1.90542 -0.00493 0.00000 0.03033 0.02759 1.93301 A17 1.87530 -0.00592 0.00000 -0.04172 -0.04132 1.83397 A18 1.88429 -0.00933 0.00000 -0.04629 -0.04597 1.83832 A19 1.62049 0.02060 0.00000 0.01709 0.01747 1.63795 A20 1.99861 -0.00694 0.00000 0.02296 0.02300 2.02161 A21 2.02742 0.00531 0.00000 0.02553 0.02510 2.05253 A22 1.94267 -0.01425 0.00000 -0.06469 -0.06546 1.87720 A23 1.92114 -0.01307 0.00000 -0.03812 -0.03839 1.88275 A24 1.93106 0.00720 0.00000 0.02298 0.01983 1.95089 A25 1.62796 0.02214 0.00000 0.01495 0.01529 1.64325 A26 2.03338 0.00492 0.00000 0.02584 0.02538 2.05876 A27 1.99743 -0.00714 0.00000 0.02334 0.02326 2.02069 A28 1.91755 -0.01349 0.00000 -0.03748 -0.03767 1.87988 A29 1.93182 -0.01496 0.00000 -0.06450 -0.06522 1.86660 A30 1.93235 0.00729 0.00000 0.02238 0.01926 1.95161 D1 -0.00836 -0.00006 0.00000 -0.00071 -0.00072 -0.00907 D2 -2.33595 -0.02156 0.00000 -0.05772 -0.05762 -2.39357 D3 2.30654 0.02094 0.00000 0.05633 0.05621 2.36275 D4 -0.02105 -0.00055 0.00000 -0.00069 -0.00069 -0.02175 D5 -1.13747 -0.01114 0.00000 -0.00995 -0.00938 -1.14685 D6 0.86955 -0.01828 0.00000 -0.06799 -0.06828 0.80127 D7 -3.12777 -0.00914 0.00000 0.01723 0.01786 -3.10991 D8 1.14866 0.01229 0.00000 0.04617 0.04668 1.19534 D9 -3.12750 0.00516 0.00000 -0.01187 -0.01223 -3.13972 D10 -0.84164 0.01430 0.00000 0.07335 0.07392 -0.76772 D11 1.13769 0.01088 0.00000 0.00798 0.00739 1.14508 D12 3.12974 0.00940 0.00000 -0.01930 -0.01996 3.10979 D13 -0.86068 0.01809 0.00000 0.06678 0.06710 -0.79358 D14 -1.15952 -0.01279 0.00000 -0.04808 -0.04861 -1.20813 D15 0.83254 -0.01427 0.00000 -0.07536 -0.07595 0.75658 D16 3.12530 -0.00558 0.00000 0.01073 0.01110 3.13640 D17 -0.07826 0.00014 0.00000 0.00286 0.00292 -0.07534 D18 2.05057 0.02299 0.00000 0.09197 0.09344 2.14401 D19 -2.14323 0.00502 0.00000 0.04174 0.04264 -2.10059 D20 -2.18800 -0.02259 0.00000 -0.08634 -0.08777 -2.27577 D21 -0.05917 0.00026 0.00000 0.00276 0.00275 -0.05642 D22 2.03021 -0.01771 0.00000 -0.04746 -0.04804 1.98217 D23 2.00437 -0.00461 0.00000 -0.03754 -0.03837 1.96599 D24 -2.14999 0.01824 0.00000 0.05157 0.05215 -2.09784 D25 -0.06061 0.00027 0.00000 0.00134 0.00135 -0.05925 D26 -3.08198 -0.00067 0.00000 -0.00654 -0.00638 -3.08836 D27 1.14647 0.00110 0.00000 -0.02298 -0.02230 1.12417 D28 -1.00116 0.01093 0.00000 0.01912 0.01832 -0.98285 D29 -1.04703 -0.01405 0.00000 -0.01454 -0.01429 -1.06132 D30 -3.10177 -0.01228 0.00000 -0.03099 -0.03020 -3.13197 D31 1.03379 -0.00245 0.00000 0.01111 0.01041 1.04419 D32 1.09381 -0.01721 0.00000 -0.01938 -0.01888 1.07493 D33 -0.96093 -0.01544 0.00000 -0.03583 -0.03479 -0.99572 D34 -3.10857 -0.00560 0.00000 0.00627 0.00583 -3.10274 D35 -0.99778 0.01697 0.00000 0.02123 0.02071 -0.97707 D36 -3.08751 0.00531 0.00000 -0.00363 -0.00325 -3.09076 D37 1.05626 0.01529 0.00000 0.03680 0.03576 1.09202 D38 -3.09720 0.00062 0.00000 0.00903 0.00896 -3.08824 D39 1.09625 -0.01104 0.00000 -0.01583 -0.01500 1.08125 D40 -1.04316 -0.00106 0.00000 0.02460 0.02402 -1.01915 D41 1.13294 0.01445 0.00000 0.01981 0.01955 1.15249 D42 -0.95679 0.00278 0.00000 -0.00506 -0.00441 -0.96120 D43 -3.09620 0.01277 0.00000 0.03538 0.03460 -3.06160 Item Value Threshold Converged? Maximum Force 0.239851 0.000450 NO RMS Force 0.029528 0.000300 NO Maximum Displacement 0.100008 0.001800 NO RMS Displacement 0.038254 0.001200 NO Predicted change in Energy=-2.520582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255786 0.814195 -0.057812 2 6 0 -0.753655 2.147578 -0.066479 3 1 0 -0.643484 0.241900 -0.907544 4 1 0 -1.411046 2.321145 -0.925359 5 6 0 1.753296 1.611515 -1.573531 6 1 0 2.845313 1.521356 -1.576782 7 1 0 1.322737 1.017081 -2.385178 8 6 0 1.355249 2.850322 -1.567973 9 1 0 2.183242 3.562600 -1.491666 10 1 0 0.701351 3.104504 -2.407399 11 6 0 1.115857 0.627123 0.214881 12 1 0 1.506458 1.180396 1.045109 13 1 0 1.494930 -0.376125 0.191496 14 6 0 0.151048 3.184578 0.223932 15 1 0 -0.212180 4.193072 0.189442 16 1 0 0.792598 3.020932 1.066417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423327 0.000000 3 H 1.095388 2.085938 0.000000 4 H 2.087620 1.095428 2.216468 0.000000 5 C 2.639987 2.973781 2.839708 3.307077 0.000000 6 H 3.524793 3.952941 3.775790 4.379567 1.095737 7 H 2.819491 3.311464 2.578824 3.362324 1.094305 8 C 3.003637 2.682501 3.351860 2.888835 1.301198 9 H 3.944429 3.557922 4.399844 3.844583 1.999572 10 H 3.417921 2.917646 3.500379 2.696723 2.007720 11 C 1.410944 2.426113 2.122149 3.248861 2.138638 12 H 2.110935 2.697996 3.052192 3.700795 2.665345 13 H 2.131672 3.389951 2.482470 4.119141 2.670727 14 C 2.421489 1.406483 3.251288 2.122858 2.876213 15 H 3.388192 2.131370 4.123247 2.486800 3.692643 16 H 2.689366 2.106442 3.698902 3.051708 3.143044 6 7 8 9 10 6 H 0.000000 7 H 1.796116 0.000000 8 C 1.996627 2.007399 0.000000 9 H 2.147618 2.831696 1.094868 0.000000 10 H 2.791569 2.178061 1.093995 1.801227 0.000000 11 C 2.645889 2.637267 2.859806 3.559303 3.631196 12 H 2.963629 3.439083 3.104789 3.545160 4.033633 13 H 2.924170 2.934266 3.677662 4.338244 4.415744 14 C 3.642519 3.588642 2.184663 2.686259 2.689451 15 H 4.427853 4.367100 2.710779 2.993604 2.960254 16 H 3.667271 4.026162 2.699203 2.961601 3.476019 11 12 13 14 15 11 C 0.000000 12 H 1.071428 0.000000 13 H 1.072730 1.775260 0.000000 14 C 2.733408 2.555038 3.806006 0.000000 15 H 3.805302 3.572408 4.877683 1.072466 0.000000 16 H 2.561237 1.974240 3.577535 1.071517 1.775549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191248 0.752872 -0.422984 2 6 0 1.237942 -0.669560 -0.442068 3 1 0 1.050537 1.157371 -1.431179 4 1 0 1.114184 -1.058010 -1.458805 5 6 0 -1.432356 0.609870 -0.166493 6 1 0 -2.203381 1.042591 0.480741 7 1 0 -1.512170 1.022380 -1.176924 8 6 0 -1.426765 -0.690918 -0.134347 9 1 0 -2.140245 -1.101439 0.587563 10 1 0 -1.558988 -1.154338 -1.116479 11 6 0 0.420003 1.371162 0.583824 12 1 0 0.550308 0.985281 1.574821 13 1 0 0.362167 2.442317 0.578229 14 6 0 0.533426 -1.359794 0.560643 15 1 0 0.540917 -2.431882 0.533183 16 1 0 0.655677 -0.986069 1.557404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4271624 3.7831668 2.5795189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0130994488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000278 -0.002290 0.003715 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724538. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.529554495 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0018 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 -0.003223744 0.045563050 -0.035589728 2 6 0.028733734 -0.037250050 -0.034661185 3 1 -0.006096823 -0.010445949 0.025578965 4 1 -0.011800639 0.003984119 0.025520895 5 6 0.057966070 -0.133858707 -0.002915469 6 1 -0.011370198 -0.014657982 0.013203083 7 1 0.002114317 -0.010887500 0.021732227 8 6 -0.030850563 0.141533335 0.002195356 9 1 -0.018105142 0.004465869 0.010609405 10 1 -0.007232987 0.010021586 0.022986708 11 6 -0.015328855 -0.009759074 -0.008116171 12 1 0.010808926 0.005852548 -0.006857347 13 1 0.005334995 -0.000662489 -0.009626056 14 6 -0.016794681 -0.000493950 -0.007764423 15 1 0.003728776 0.003892887 -0.009690429 16 1 0.012116814 0.002702308 -0.006605831 ------------------------------------------------------------------- Cartesian Forces: Max 0.141533335 RMS 0.033629062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154216092 RMS 0.019591851 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06390 0.00253 0.01238 0.01378 0.01754 Eigenvalues --- 0.02510 0.02759 0.03693 0.04147 0.04734 Eigenvalues --- 0.04750 0.05031 0.05299 0.05544 0.05853 Eigenvalues --- 0.06264 0.06742 0.07084 0.07165 0.09344 Eigenvalues --- 0.10265 0.10746 0.11823 0.12107 0.15509 Eigenvalues --- 0.20361 0.23731 0.26068 0.28397 0.29173 Eigenvalues --- 0.29348 0.30092 0.30387 0.30443 0.33762 Eigenvalues --- 0.35085 0.39054 0.40261 0.40791 0.41043 Eigenvalues --- 0.42010 1.20885 Eigenvectors required to have negative eigenvalues: R9 R12 R3 R5 D18 1 -0.63076 -0.62457 0.14512 0.14391 -0.14060 R1 D20 D6 D13 D19 1 -0.13590 0.11993 0.09347 -0.09229 -0.08095 RFO step: Lambda0=1.569512483D-02 Lambda=-6.89901549D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04711310 RMS(Int)= 0.00254514 Iteration 2 RMS(Cart)= 0.00198796 RMS(Int)= 0.00134666 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00134665 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68970 -0.01928 0.00000 -0.00744 -0.00737 2.68233 R2 2.06998 -0.01223 0.00000 -0.01866 -0.01866 2.05132 R3 2.66630 0.00604 0.00000 -0.04422 -0.04416 2.62214 R4 2.07006 -0.01230 0.00000 -0.01884 -0.01884 2.05122 R5 2.65787 0.00721 0.00000 -0.04025 -0.04025 2.61762 R6 2.07064 -0.01016 0.00000 -0.02014 -0.02014 2.05050 R7 2.06794 -0.01104 0.00000 -0.02072 -0.02072 2.04722 R8 2.45891 0.15422 0.00000 0.06121 0.06115 2.52005 R9 4.04144 -0.03402 0.00000 0.11852 0.11851 4.15995 R10 2.06900 -0.01005 0.00000 -0.01888 -0.01888 2.05012 R11 2.06735 -0.01099 0.00000 -0.02092 -0.02092 2.04643 R12 4.12841 -0.03384 0.00000 0.11446 0.11443 4.24285 R13 2.02471 0.00165 0.00000 0.00051 0.00051 2.02521 R14 2.02717 0.00271 0.00000 0.00130 0.00130 2.02846 R15 2.02667 0.00271 0.00000 0.00120 0.00120 2.02787 R16 2.02487 0.00165 0.00000 0.00050 0.00050 2.02537 A1 1.94005 0.00433 0.00000 0.02281 0.02092 1.96097 A2 2.05492 0.00813 0.00000 0.01888 0.01837 2.07329 A3 2.00946 0.00171 0.00000 0.02178 0.02015 2.02961 A4 1.94242 0.00371 0.00000 0.02134 0.01952 1.96194 A5 2.05381 0.00891 0.00000 0.02100 0.02046 2.07428 A6 2.01650 0.00158 0.00000 0.01934 0.01774 2.03424 A7 1.92327 -0.00319 0.00000 0.03237 0.02720 1.95047 A8 1.96408 0.01938 0.00000 0.05565 0.05365 2.01772 A9 1.83553 -0.00670 0.00000 -0.06435 -0.06330 1.77224 A10 1.98228 0.00913 0.00000 0.03366 0.03175 2.01402 A11 1.82651 -0.00829 0.00000 -0.05943 -0.05880 1.76771 A12 1.92140 -0.01397 0.00000 -0.01495 -0.01516 1.90624 A13 1.96961 0.01833 0.00000 0.04824 0.04653 2.01614 A14 1.98316 0.00949 0.00000 0.03830 0.03655 2.01970 A15 1.89419 -0.01317 0.00000 -0.00855 -0.00870 1.88549 A16 1.93301 -0.00326 0.00000 0.03050 0.02519 1.95820 A17 1.83397 -0.00606 0.00000 -0.05815 -0.05745 1.77652 A18 1.83832 -0.00911 0.00000 -0.06868 -0.06802 1.77030 A19 1.63795 0.01349 0.00000 0.02220 0.02267 1.66062 A20 2.02161 -0.00257 0.00000 0.02596 0.02561 2.04723 A21 2.05253 0.00428 0.00000 0.02740 0.02674 2.07927 A22 1.87720 -0.01388 0.00000 -0.08914 -0.08987 1.78733 A23 1.88275 -0.00825 0.00000 -0.03745 -0.03785 1.84490 A24 1.95089 0.00444 0.00000 0.02332 0.01884 1.96974 A25 1.64325 0.01425 0.00000 0.01912 0.01953 1.66278 A26 2.05876 0.00404 0.00000 0.02610 0.02539 2.08414 A27 2.02069 -0.00263 0.00000 0.02700 0.02648 2.04717 A28 1.87988 -0.00841 0.00000 -0.03590 -0.03617 1.84370 A29 1.86660 -0.01434 0.00000 -0.08843 -0.08905 1.77755 A30 1.95161 0.00447 0.00000 0.02297 0.01865 1.97026 D1 -0.00907 -0.00007 0.00000 -0.00048 -0.00047 -0.00954 D2 -2.39357 -0.01695 0.00000 -0.07995 -0.08018 -2.47375 D3 2.36275 0.01654 0.00000 0.08093 0.08116 2.44391 D4 -0.02175 -0.00033 0.00000 0.00146 0.00145 -0.02029 D5 -1.14685 -0.00494 0.00000 0.00346 0.00401 -1.14284 D6 0.80127 -0.01408 0.00000 -0.07933 -0.07989 0.72138 D7 -3.10991 -0.00457 0.00000 0.02599 0.02656 -3.08334 D8 1.19534 0.01359 0.00000 0.08841 0.08906 1.28441 D9 -3.13972 0.00445 0.00000 0.00562 0.00517 -3.13456 D10 -0.76772 0.01396 0.00000 0.11094 0.11162 -0.65610 D11 1.14508 0.00465 0.00000 -0.00634 -0.00689 1.13819 D12 3.10979 0.00464 0.00000 -0.02900 -0.02960 3.08019 D13 -0.79358 0.01393 0.00000 0.07705 0.07762 -0.71596 D14 -1.20813 -0.01402 0.00000 -0.09001 -0.09064 -1.29877 D15 0.75658 -0.01403 0.00000 -0.11268 -0.11336 0.64322 D16 3.13640 -0.00473 0.00000 -0.00663 -0.00614 3.13026 D17 -0.07534 0.00049 0.00000 0.01142 0.01156 -0.06378 D18 2.14401 0.02003 0.00000 0.12863 0.13085 2.27486 D19 -2.10059 0.00567 0.00000 0.06042 0.06167 -2.03892 D20 -2.27577 -0.01905 0.00000 -0.10784 -0.10994 -2.38571 D21 -0.05642 0.00049 0.00000 0.00938 0.00935 -0.04707 D22 1.98217 -0.01386 0.00000 -0.05884 -0.05983 1.92234 D23 1.96599 -0.00493 0.00000 -0.04408 -0.04522 1.92077 D24 -2.09784 0.01461 0.00000 0.07314 0.07407 -2.02377 D25 -0.05925 0.00025 0.00000 0.00492 0.00489 -0.05437 D26 -3.08836 -0.00021 0.00000 -0.00962 -0.00989 -3.09825 D27 1.12417 0.00067 0.00000 -0.02419 -0.02361 1.10057 D28 -0.98285 0.00781 0.00000 0.01922 0.01764 -0.96520 D29 -1.06132 -0.01019 0.00000 -0.02625 -0.02556 -1.08689 D30 -3.13197 -0.00931 0.00000 -0.04082 -0.03928 3.11193 D31 1.04419 -0.00217 0.00000 0.00259 0.00197 1.04616 D32 1.07493 -0.01181 0.00000 -0.02973 -0.02927 1.04566 D33 -0.99572 -0.01093 0.00000 -0.04430 -0.04298 -1.03870 D34 -3.10274 -0.00379 0.00000 -0.00089 -0.00173 -3.10447 D35 -0.97707 0.01155 0.00000 0.02611 0.02556 -0.95151 D36 -3.09076 0.00355 0.00000 -0.00024 0.00045 -3.09031 D37 1.09202 0.01067 0.00000 0.04053 0.03921 1.13124 D38 -3.08824 0.00018 0.00000 0.00602 0.00651 -3.08173 D39 1.08125 -0.00782 0.00000 -0.02033 -0.01860 1.06266 D40 -1.01915 -0.00070 0.00000 0.02044 0.02017 -0.99898 D41 1.15249 0.01058 0.00000 0.02789 0.02710 1.17959 D42 -0.96120 0.00258 0.00000 0.00155 0.00199 -0.95921 D43 -3.06160 0.00970 0.00000 0.04232 0.04076 -3.02085 Item Value Threshold Converged? Maximum Force 0.154216 0.000450 NO RMS Force 0.019592 0.000300 NO Maximum Displacement 0.124934 0.001800 NO RMS Displacement 0.047076 0.001200 NO Predicted change in Energy=-2.674563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259921 0.814525 -0.054960 2 6 0 -0.755384 2.144652 -0.062061 3 1 0 -0.695432 0.207508 -0.842485 4 1 0 -1.472102 2.315028 -0.859247 5 6 0 1.805599 1.611942 -1.609652 6 1 0 2.877768 1.465806 -1.529084 7 1 0 1.372388 0.988639 -2.382603 8 6 0 1.394538 2.880531 -1.600687 9 1 0 2.171795 3.622595 -1.451773 10 1 0 0.709967 3.158342 -2.392466 11 6 0 1.085722 0.604040 0.210197 12 1 0 1.530677 1.190131 0.989327 13 1 0 1.477587 -0.394215 0.163802 14 6 0 0.115953 3.183910 0.219803 15 1 0 -0.234917 4.196344 0.161374 16 1 0 0.821692 3.032394 1.012070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419426 0.000000 3 H 1.085512 2.089302 0.000000 4 H 2.089921 1.085458 2.246139 0.000000 5 C 2.705424 3.039317 2.969198 3.435224 0.000000 6 H 3.527365 3.976528 3.849998 4.482324 1.085077 7 H 2.848275 3.353907 2.694069 3.488703 1.083343 8 C 3.065108 2.744276 3.476766 3.014491 1.333555 9 H 3.968574 3.561458 4.500560 3.916478 2.049817 10 H 3.449361 2.933531 3.617321 2.797028 2.050502 11 C 1.387577 2.416047 2.106629 3.257861 2.201350 12 H 2.106622 2.691208 3.045758 3.701257 2.647301 13 H 2.127873 3.388660 2.469148 4.133678 2.697666 14 C 2.414697 1.385183 3.262786 2.107421 2.944977 15 H 3.388824 2.128438 4.138916 2.472174 3.738900 16 H 2.688379 2.104522 3.704190 3.045970 3.139934 6 7 8 9 10 6 H 0.000000 7 H 1.795091 0.000000 8 C 2.050986 2.047227 0.000000 9 H 2.270708 2.905722 1.084878 0.000000 10 H 2.882614 2.268592 1.082926 1.799270 0.000000 11 C 2.641811 2.636798 2.925249 3.612945 3.665993 12 H 2.869328 3.381651 3.095830 3.505265 3.997992 13 H 2.878550 2.899574 3.720790 4.384834 4.443468 14 C 3.692980 3.629099 2.245218 2.685720 2.679077 15 H 4.472393 4.398252 2.737033 2.953590 2.914164 16 H 3.624791 4.000501 2.679126 2.870825 3.408696 11 12 13 14 15 11 C 0.000000 12 H 1.071696 0.000000 13 H 1.073417 1.787306 0.000000 14 C 2.756134 2.562961 3.828859 0.000000 15 H 3.827679 3.583316 4.899583 1.073102 0.000000 16 H 2.570918 1.974110 3.590461 1.071780 1.787425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210756 0.748157 -0.400770 2 6 0 1.253492 -0.670504 -0.419367 3 1 0 1.168511 1.173061 -1.398772 4 1 0 1.226585 -1.072144 -1.427424 5 6 0 -1.482849 0.630027 -0.177487 6 1 0 -2.180243 1.112011 0.499806 7 1 0 -1.513588 1.071303 -1.166406 8 6 0 -1.476944 -0.703144 -0.146047 9 1 0 -2.125270 -1.155965 0.596643 10 1 0 -1.549311 -1.196242 -1.107477 11 6 0 0.446908 1.381066 0.569452 12 1 0 0.481828 0.978889 1.562209 13 1 0 0.367087 2.451423 0.555761 14 6 0 0.551188 -1.372994 0.546038 15 1 0 0.530584 -2.445188 0.506996 16 1 0 0.578508 -0.992800 1.547746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975747 3.6694736 2.4896501 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4374975998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000526 0.004699 0.001538 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724378. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.557110537 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0018 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 0.001978777 0.031071007 -0.029671004 2 6 0.022990790 -0.022090456 -0.028952391 3 1 -0.006028366 -0.010386582 0.019516234 4 1 -0.011717512 0.003995157 0.019446805 5 6 0.032286336 -0.062045859 -0.007107635 6 1 -0.007044922 -0.008596322 0.012136640 7 1 -0.001155222 -0.008462469 0.014903954 8 6 -0.009123679 0.069265988 -0.002921235 9 1 -0.011093424 0.002489397 0.009806631 10 1 -0.008024276 0.005684421 0.016173539 11 6 -0.011323902 -0.010964086 0.003076522 12 1 0.008355304 0.003291909 -0.006206441 13 1 0.003481922 0.000244586 -0.008432139 14 6 -0.014999593 0.001565452 0.002789856 15 1 0.002844468 0.002014884 -0.008509472 16 1 0.008573298 0.002922973 -0.006049865 ------------------------------------------------------------------- Cartesian Forces: Max 0.069265988 RMS 0.018619891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078371169 RMS 0.010939743 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06199 0.00263 0.01235 0.01380 0.01816 Eigenvalues --- 0.02507 0.02773 0.03679 0.04133 0.04587 Eigenvalues --- 0.04671 0.05020 0.05256 0.05562 0.05843 Eigenvalues --- 0.06181 0.06721 0.06851 0.07050 0.09089 Eigenvalues --- 0.10186 0.10726 0.11688 0.11998 0.15430 Eigenvalues --- 0.20029 0.23635 0.25839 0.28396 0.29172 Eigenvalues --- 0.29344 0.30092 0.30417 0.30428 0.33711 Eigenvalues --- 0.34867 0.38876 0.40261 0.40760 0.41042 Eigenvalues --- 0.41925 1.19339 Eigenvectors required to have negative eigenvalues: R9 R12 D18 R5 R3 1 0.62990 0.62178 0.14745 -0.14066 -0.13990 R1 D20 D13 D6 D16 1 0.13897 -0.13373 0.09939 -0.09831 0.08435 RFO step: Lambda0=4.304618722D-03 Lambda=-4.32645928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06359633 RMS(Int)= 0.00393096 Iteration 2 RMS(Cart)= 0.00318190 RMS(Int)= 0.00192437 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00192437 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68233 -0.00941 0.00000 -0.00798 -0.00758 2.67474 R2 2.05132 -0.00593 0.00000 -0.01250 -0.01250 2.03882 R3 2.62214 0.00412 0.00000 -0.03067 -0.03041 2.59173 R4 2.05122 -0.00592 0.00000 -0.01238 -0.01238 2.03884 R5 2.61762 0.00424 0.00000 -0.02895 -0.02881 2.58881 R6 2.05050 -0.00490 0.00000 -0.01361 -0.01361 2.03689 R7 2.04722 -0.00530 0.00000 -0.01430 -0.01430 2.03292 R8 2.52005 0.07837 0.00000 0.05103 0.05064 2.57069 R9 4.15995 -0.01980 0.00000 0.06833 0.06821 4.22816 R10 2.05012 -0.00490 0.00000 -0.01308 -0.01308 2.03704 R11 2.04643 -0.00529 0.00000 -0.01423 -0.01423 2.03221 R12 4.24285 -0.02023 0.00000 0.05181 0.05168 4.29453 R13 2.02521 0.00076 0.00000 -0.00038 -0.00038 2.02483 R14 2.02846 0.00141 0.00000 0.00026 0.00026 2.02873 R15 2.02787 0.00143 0.00000 0.00043 0.00043 2.02830 R16 2.02537 0.00076 0.00000 -0.00040 -0.00040 2.02498 A1 1.96097 0.00312 0.00000 0.03644 0.03310 1.99407 A2 2.07329 0.00444 0.00000 0.02029 0.01934 2.09263 A3 2.02961 0.00130 0.00000 0.02275 0.01940 2.04901 A4 1.96194 0.00282 0.00000 0.03544 0.03224 1.99418 A5 2.07428 0.00489 0.00000 0.02241 0.02140 2.09567 A6 2.03424 0.00110 0.00000 0.01944 0.01616 2.05040 A7 1.95047 -0.00168 0.00000 0.03112 0.02351 1.97398 A8 2.01772 0.01106 0.00000 0.05774 0.05477 2.07249 A9 1.77224 -0.00592 0.00000 -0.08095 -0.07925 1.69299 A10 2.01402 0.00526 0.00000 0.03533 0.03264 2.04666 A11 1.76771 -0.00693 0.00000 -0.07421 -0.07311 1.69459 A12 1.90624 -0.00654 0.00000 -0.00810 -0.00867 1.89758 A13 2.01614 0.01055 0.00000 0.05321 0.05080 2.06693 A14 2.01970 0.00544 0.00000 0.03777 0.03529 2.05499 A15 1.88549 -0.00589 0.00000 0.00115 0.00058 1.88607 A16 1.95820 -0.00175 0.00000 0.02914 0.02112 1.97932 A17 1.77652 -0.00554 0.00000 -0.07581 -0.07460 1.70191 A18 1.77030 -0.00770 0.00000 -0.08624 -0.08511 1.68519 A19 1.66062 0.00791 0.00000 0.03031 0.03080 1.69142 A20 2.04723 0.00006 0.00000 0.02817 0.02759 2.07482 A21 2.07927 0.00269 0.00000 0.02322 0.02218 2.10145 A22 1.78733 -0.01196 0.00000 -0.11635 -0.11693 1.67041 A23 1.84490 -0.00440 0.00000 -0.03185 -0.03220 1.81270 A24 1.96974 0.00227 0.00000 0.02133 0.01589 1.98563 A25 1.66278 0.00829 0.00000 0.02967 0.03013 1.69291 A26 2.08414 0.00240 0.00000 0.02044 0.01943 2.10357 A27 2.04717 0.00014 0.00000 0.02981 0.02915 2.07632 A28 1.84370 -0.00440 0.00000 -0.03052 -0.03079 1.81291 A29 1.77755 -0.01225 0.00000 -0.11688 -0.11737 1.66018 A30 1.97026 0.00232 0.00000 0.02117 0.01585 1.98611 D1 -0.00954 -0.00004 0.00000 0.00054 0.00057 -0.00897 D2 -2.47375 -0.01248 0.00000 -0.11313 -0.11406 -2.58780 D3 2.44391 0.01232 0.00000 0.11661 0.11754 2.56145 D4 -0.02029 -0.00011 0.00000 0.00294 0.00291 -0.01738 D5 -1.14284 -0.00065 0.00000 0.02165 0.02232 -1.12052 D6 0.72138 -0.00994 0.00000 -0.08826 -0.08885 0.63253 D7 -3.08334 -0.00127 0.00000 0.03302 0.03349 -3.04985 D8 1.28441 0.01295 0.00000 0.14732 0.14808 1.43248 D9 -3.13456 0.00366 0.00000 0.03740 0.03691 -3.09765 D10 -0.65610 0.01232 0.00000 0.15868 0.15925 -0.49685 D11 1.13819 0.00043 0.00000 -0.02364 -0.02432 1.11387 D12 3.08019 0.00126 0.00000 -0.03447 -0.03497 3.04522 D13 -0.71596 0.00983 0.00000 0.08692 0.08748 -0.62849 D14 -1.29877 -0.01323 0.00000 -0.14795 -0.14865 -1.44742 D15 0.64322 -0.01240 0.00000 -0.15878 -0.15930 0.48392 D16 3.13026 -0.00384 0.00000 -0.03740 -0.03685 3.09340 D17 -0.06378 0.00056 0.00000 0.01368 0.01386 -0.04992 D18 2.27486 0.01585 0.00000 0.16258 0.16517 2.44003 D19 -2.03892 0.00543 0.00000 0.07728 0.07881 -1.96012 D20 -2.38571 -0.01473 0.00000 -0.13704 -0.13949 -2.52520 D21 -0.04707 0.00056 0.00000 0.01187 0.01182 -0.03525 D22 1.92234 -0.00987 0.00000 -0.07344 -0.07455 1.84779 D23 1.92077 -0.00476 0.00000 -0.05939 -0.06074 1.86004 D24 -2.02377 0.01053 0.00000 0.08952 0.09057 -1.93320 D25 -0.05437 0.00010 0.00000 0.00421 0.00420 -0.05016 D26 -3.09825 -0.00046 0.00000 -0.01967 -0.02035 -3.11861 D27 1.10057 -0.00020 0.00000 -0.03195 -0.03156 1.06900 D28 -0.96520 0.00427 0.00000 0.00809 0.00575 -0.95945 D29 -1.08689 -0.00635 0.00000 -0.03579 -0.03450 -1.12138 D30 3.11193 -0.00609 0.00000 -0.04807 -0.04571 3.06623 D31 1.04616 -0.00162 0.00000 -0.00802 -0.00839 1.03777 D32 1.04566 -0.00699 0.00000 -0.03864 -0.03811 1.00756 D33 -1.03870 -0.00673 0.00000 -0.05092 -0.04932 -1.08802 D34 -3.10447 -0.00226 0.00000 -0.01087 -0.01200 -3.11648 D35 -0.95151 0.00675 0.00000 0.03414 0.03353 -0.91798 D36 -3.09031 0.00220 0.00000 0.00930 0.01026 -3.08005 D37 1.13124 0.00659 0.00000 0.04785 0.04617 1.17741 D38 -3.08173 0.00019 0.00000 0.01177 0.01291 -3.06882 D39 1.06266 -0.00437 0.00000 -0.01307 -0.01036 1.05229 D40 -0.99898 0.00002 0.00000 0.02549 0.02555 -0.97343 D41 1.17959 0.00641 0.00000 0.03367 0.03220 1.21180 D42 -0.95921 0.00185 0.00000 0.00883 0.00893 -0.95028 D43 -3.02085 0.00624 0.00000 0.04738 0.04484 -2.97600 Item Value Threshold Converged? Maximum Force 0.078371 0.000450 NO RMS Force 0.010940 0.000300 NO Maximum Displacement 0.181765 0.001800 NO RMS Displacement 0.063668 0.001200 NO Predicted change in Energy=-2.465170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265623 0.814593 -0.062512 2 6 0 -0.757382 2.141820 -0.068646 3 1 0 -0.767499 0.152859 -0.751167 4 1 0 -1.561357 2.313424 -0.767372 5 6 0 1.862728 1.617465 -1.628127 6 1 0 2.905365 1.411998 -1.447826 7 1 0 1.424075 0.962976 -2.360599 8 6 0 1.438620 2.909936 -1.613740 9 1 0 2.152625 3.681671 -1.375808 10 1 0 0.717558 3.208448 -2.353633 11 6 0 1.062589 0.578792 0.184907 12 1 0 1.574095 1.196115 0.895805 13 1 0 1.461331 -0.415062 0.108879 14 6 0 0.087500 3.188163 0.192256 15 1 0 -0.255690 4.201245 0.103254 16 1 0 0.866995 3.057729 0.915884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415414 0.000000 3 H 1.078896 2.102832 0.000000 4 H 2.102915 1.078908 2.301850 0.000000 5 C 2.761455 3.093851 3.135638 3.598558 0.000000 6 H 3.511574 3.981268 3.944705 4.607298 1.077876 7 H 2.856274 3.376608 2.837174 3.643472 1.075773 8 C 3.114678 2.792802 3.634895 3.173646 1.360352 9 H 3.974017 3.542310 4.622750 4.004492 2.099679 10 H 3.456360 2.921355 3.756317 2.917319 2.090215 11 C 1.371483 2.412393 2.099256 3.286468 2.237444 12 H 2.109145 2.694496 3.046959 3.720967 2.575088 13 H 2.126922 3.389963 2.455586 4.165225 2.703604 14 C 2.413181 1.369938 3.291526 2.098758 2.988700 15 H 3.390721 2.126612 4.169102 2.454919 3.763150 16 H 2.696617 2.108742 3.726781 3.047005 3.088339 6 7 8 9 10 6 H 0.000000 7 H 1.796941 0.000000 8 C 2.103018 2.085345 0.000000 9 H 2.392325 2.981929 1.077956 0.000000 10 H 2.972241 2.354009 1.075398 1.799860 0.000000 11 C 2.599206 2.599591 2.968293 3.640312 3.671283 12 H 2.703977 3.268184 3.041932 3.416564 3.916884 13 H 2.801198 2.828197 3.744802 4.411962 4.443758 14 C 3.712815 3.640737 2.272566 2.639530 2.622773 15 H 4.491994 4.402110 2.736098 2.873597 2.822969 16 H 3.528527 3.928571 2.597613 2.700741 3.276399 11 12 13 14 15 11 C 0.000000 12 H 1.071495 0.000000 13 H 1.073556 1.796624 0.000000 14 C 2.785618 2.583254 3.857149 0.000000 15 H 3.855735 3.606529 4.925290 1.073329 0.000000 16 H 2.591855 1.991481 3.614522 1.071571 1.796780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237089 0.740573 -0.362318 2 6 0 1.272167 -0.674308 -0.379037 3 1 0 1.354650 1.198268 -1.332220 4 1 0 1.402938 -1.102902 -1.360489 5 6 0 -1.518195 0.650177 -0.201475 6 1 0 -2.137668 1.182408 0.501946 7 1 0 -1.476706 1.120934 -1.167889 8 6 0 -1.512574 -0.709799 -0.169992 9 1 0 -2.093118 -1.207899 0.589517 10 1 0 -1.500718 -1.232238 -1.109885 11 6 0 0.452390 1.394202 0.553095 12 1 0 0.352299 0.981877 1.537001 13 1 0 0.353770 2.462695 0.519635 14 6 0 0.539470 -1.389965 0.530755 15 1 0 0.490369 -2.460451 0.470058 16 1 0 0.432104 -1.007975 1.526154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758145 3.6088829 2.4181975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4140428601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000348 0.012557 0.002500 Ang= -1.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724266. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582564836 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0018 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 0.004270144 0.017401890 -0.022113692 2 6 0.014984937 -0.010210930 -0.021686509 3 1 -0.004951286 -0.007754399 0.014011198 4 1 -0.009118110 0.002630287 0.014020267 5 6 0.013255241 -0.012784631 -0.008641356 6 1 -0.003796597 -0.003072257 0.009419131 7 1 -0.002400702 -0.005107779 0.008365740 8 6 0.004264406 0.018910153 -0.005763074 9 1 -0.005112110 0.000248257 0.007679494 10 1 -0.006320344 0.001960612 0.009359997 11 6 -0.007179624 -0.008355501 0.008388382 12 1 0.004997686 0.001063951 -0.004227080 13 1 0.001314190 0.000343431 -0.006173877 14 6 -0.010047893 0.001865939 0.007741679 15 1 0.001310141 0.000562942 -0.006204979 16 1 0.004529921 0.002298037 -0.004175321 ------------------------------------------------------------------- Cartesian Forces: Max 0.022113692 RMS 0.009076506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022684042 RMS 0.004713200 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06071 0.00269 0.01229 0.01379 0.01858 Eigenvalues --- 0.02497 0.02717 0.03653 0.04103 0.04212 Eigenvalues --- 0.04546 0.04974 0.05188 0.05432 0.05826 Eigenvalues --- 0.06086 0.06637 0.06665 0.06871 0.08840 Eigenvalues --- 0.09981 0.10689 0.11540 0.11828 0.15298 Eigenvalues --- 0.19448 0.23466 0.25464 0.28395 0.29172 Eigenvalues --- 0.29337 0.30090 0.30399 0.30413 0.33624 Eigenvalues --- 0.34507 0.38556 0.40259 0.40718 0.41040 Eigenvalues --- 0.41827 1.18831 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R1 1 -0.62902 -0.62286 -0.15091 0.14116 -0.13935 R5 R3 D13 D6 D16 1 0.13920 0.13819 -0.10337 0.10169 -0.08920 RFO step: Lambda0=3.685052942D-04 Lambda=-2.27281773D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07528742 RMS(Int)= 0.00492672 Iteration 2 RMS(Cart)= 0.00426242 RMS(Int)= 0.00178356 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00178355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00178355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67474 -0.00361 0.00000 -0.01793 -0.01744 2.65731 R2 2.03882 -0.00188 0.00000 -0.00596 -0.00596 2.03285 R3 2.59173 0.00186 0.00000 -0.01135 -0.01107 2.58065 R4 2.03884 -0.00187 0.00000 -0.00586 -0.00586 2.03298 R5 2.58881 0.00195 0.00000 -0.00863 -0.00841 2.58040 R6 2.03689 -0.00151 0.00000 -0.00594 -0.00594 2.03095 R7 2.03292 -0.00161 0.00000 -0.00671 -0.00671 2.02620 R8 2.57069 0.02268 0.00000 0.02811 0.02762 2.59831 R9 4.22816 -0.00769 0.00000 0.00222 0.00210 4.23026 R10 2.03704 -0.00151 0.00000 -0.00583 -0.00583 2.03121 R11 2.03221 -0.00166 0.00000 -0.00646 -0.00646 2.02574 R12 4.29453 -0.00844 0.00000 -0.03148 -0.03167 4.26286 R13 2.02483 0.00019 0.00000 -0.00094 -0.00094 2.02390 R14 2.02873 0.00061 0.00000 0.00006 0.00006 2.02879 R15 2.02830 0.00063 0.00000 0.00035 0.00035 2.02865 R16 2.02498 0.00020 0.00000 -0.00102 -0.00102 2.02396 A1 1.99407 0.00195 0.00000 0.04521 0.04045 2.03452 A2 2.09263 0.00142 0.00000 0.01728 0.01564 2.10827 A3 2.04901 0.00111 0.00000 0.01885 0.01369 2.06271 A4 1.99418 0.00188 0.00000 0.04418 0.03962 2.03380 A5 2.09567 0.00149 0.00000 0.01793 0.01641 2.11208 A6 2.05040 0.00103 0.00000 0.01611 0.01118 2.06157 A7 1.97398 -0.00031 0.00000 0.02523 0.01884 1.99282 A8 2.07249 0.00430 0.00000 0.03885 0.03594 2.10843 A9 1.69299 -0.00411 0.00000 -0.07886 -0.07736 1.61562 A10 2.04666 0.00238 0.00000 0.02767 0.02559 2.07225 A11 1.69459 -0.00458 0.00000 -0.06811 -0.06700 1.62759 A12 1.89758 -0.00177 0.00000 -0.00136 -0.00210 1.89548 A13 2.06693 0.00428 0.00000 0.03877 0.03649 2.10342 A14 2.05499 0.00231 0.00000 0.02640 0.02459 2.07958 A15 1.88607 -0.00139 0.00000 0.00955 0.00873 1.89480 A16 1.97932 -0.00039 0.00000 0.02281 0.01598 1.99531 A17 1.70191 -0.00398 0.00000 -0.07635 -0.07510 1.62681 A18 1.68519 -0.00505 0.00000 -0.07934 -0.07825 1.60694 A19 1.69142 0.00409 0.00000 0.03672 0.03713 1.72855 A20 2.07482 0.00091 0.00000 0.02252 0.02262 2.09743 A21 2.10145 0.00087 0.00000 0.00683 0.00574 2.10719 A22 1.67041 -0.00837 0.00000 -0.11767 -0.11796 1.55245 A23 1.81270 -0.00143 0.00000 -0.01283 -0.01296 1.79974 A24 1.98563 0.00093 0.00000 0.01640 0.01312 1.99875 A25 1.69291 0.00425 0.00000 0.03990 0.04036 1.73327 A26 2.10357 0.00067 0.00000 0.00332 0.00225 2.10583 A27 2.07632 0.00099 0.00000 0.02423 0.02448 2.10081 A28 1.81291 -0.00143 0.00000 -0.01236 -0.01241 1.80050 A29 1.66018 -0.00850 0.00000 -0.11962 -0.11994 1.54024 A30 1.98611 0.00098 0.00000 0.01654 0.01328 1.99939 D1 -0.00897 0.00004 0.00000 0.00271 0.00270 -0.00627 D2 -2.58780 -0.00813 0.00000 -0.14237 -0.14413 -2.73193 D3 2.56145 0.00824 0.00000 0.15150 0.15319 2.71465 D4 -0.01738 0.00007 0.00000 0.00643 0.00636 -0.01102 D5 -1.12052 0.00154 0.00000 0.03830 0.03895 -1.08157 D6 0.63253 -0.00562 0.00000 -0.07219 -0.07225 0.56028 D7 -3.04985 0.00023 0.00000 0.02678 0.02716 -3.02269 D8 1.43248 0.01026 0.00000 0.19993 0.20028 1.63276 D9 -3.09765 0.00310 0.00000 0.08944 0.08907 -3.00858 D10 -0.49685 0.00895 0.00000 0.18840 0.18848 -0.30837 D11 1.11387 -0.00165 0.00000 -0.03977 -0.04050 1.07337 D12 3.04522 -0.00027 0.00000 -0.02660 -0.02703 3.01819 D13 -0.62849 0.00555 0.00000 0.07087 0.07087 -0.55762 D14 -1.44742 -0.01035 0.00000 -0.19811 -0.19848 -1.64590 D15 0.48392 -0.00897 0.00000 -0.18494 -0.18500 0.29892 D16 3.09340 -0.00315 0.00000 -0.08747 -0.08711 3.00629 D17 -0.04992 0.00046 0.00000 0.01614 0.01628 -0.03364 D18 2.44003 0.01011 0.00000 0.16338 0.16507 2.60510 D19 -1.96012 0.00412 0.00000 0.08475 0.08590 -1.87421 D20 -2.52520 -0.00921 0.00000 -0.13422 -0.13584 -2.66104 D21 -0.03525 0.00044 0.00000 0.01302 0.01295 -0.02230 D22 1.84779 -0.00555 0.00000 -0.06561 -0.06622 1.78157 D23 1.86004 -0.00361 0.00000 -0.06329 -0.06427 1.79576 D24 -1.93320 0.00604 0.00000 0.08395 0.08452 -1.84868 D25 -0.05016 0.00005 0.00000 0.00533 0.00535 -0.04481 D26 -3.11861 -0.00098 0.00000 -0.03974 -0.04040 3.12418 D27 1.06900 -0.00101 0.00000 -0.04633 -0.04629 1.02271 D28 -0.95945 0.00105 0.00000 -0.02251 -0.02420 -0.98365 D29 -1.12138 -0.00297 0.00000 -0.04207 -0.04082 -1.16221 D30 3.06623 -0.00300 0.00000 -0.04867 -0.04672 3.01951 D31 1.03777 -0.00093 0.00000 -0.02485 -0.02463 1.01314 D32 1.00756 -0.00313 0.00000 -0.04422 -0.04372 0.96384 D33 -1.08802 -0.00316 0.00000 -0.05081 -0.04961 -1.13763 D34 -3.11648 -0.00110 0.00000 -0.02699 -0.02752 3.13919 D35 -0.91798 0.00303 0.00000 0.03621 0.03569 -0.88229 D36 -3.08005 0.00115 0.00000 0.02135 0.02176 -3.05830 D37 1.17741 0.00314 0.00000 0.04479 0.04340 1.22081 D38 -3.06882 0.00067 0.00000 0.02579 0.02696 -3.04186 D39 1.05229 -0.00122 0.00000 0.01093 0.01302 1.06532 D40 -0.97343 0.00077 0.00000 0.03437 0.03467 -0.93876 D41 1.21180 0.00281 0.00000 0.03240 0.03099 1.24279 D42 -0.95028 0.00092 0.00000 0.01755 0.01706 -0.93322 D43 -2.97600 0.00291 0.00000 0.04098 0.03870 -2.93730 Item Value Threshold Converged? Maximum Force 0.022684 0.000450 NO RMS Force 0.004713 0.000300 NO Maximum Displacement 0.234734 0.001800 NO RMS Displacement 0.075190 0.001200 NO Predicted change in Energy=-1.549113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273373 0.816744 -0.083185 2 6 0 -0.758631 2.136537 -0.088472 3 1 0 -0.847746 0.090710 -0.631079 4 1 0 -1.661915 2.314133 -0.645154 5 6 0 1.916160 1.629724 -1.626419 6 1 0 2.922867 1.381600 -1.343525 7 1 0 1.477908 0.950635 -2.330996 8 6 0 1.480055 2.933539 -1.605980 9 1 0 2.132012 3.722044 -1.276500 10 1 0 0.730029 3.244314 -2.305991 11 6 0 1.049339 0.559043 0.138061 12 1 0 1.621728 1.196267 0.780989 13 1 0 1.439180 -0.435935 0.034934 14 6 0 0.075112 3.193608 0.139635 15 1 0 -0.274931 4.201793 0.023569 16 1 0 0.918135 3.087417 0.791669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406185 0.000000 3 H 1.075740 2.118436 0.000000 4 H 2.118025 1.075805 2.367843 0.000000 5 C 2.799386 3.126763 3.316390 3.772786 0.000000 6 H 3.481877 3.962136 4.048641 4.730493 1.074734 7 H 2.852642 3.381921 3.006303 3.815715 1.072220 8 C 3.142329 2.819531 3.801416 3.343475 1.374969 9 H 3.956089 3.504435 4.741530 4.095692 2.132331 10 H 3.441043 2.891483 3.903835 3.056962 2.115568 11 C 1.365623 2.410096 2.099962 3.323352 2.238555 12 H 2.117131 2.702995 3.051966 3.750443 2.463775 13 H 2.125087 3.385737 2.439459 4.200260 2.693428 14 C 2.412586 1.365489 3.327708 2.099198 2.992347 15 H 3.386732 2.124100 4.202104 2.436016 3.760170 16 H 2.709431 2.119048 3.758031 3.052718 2.994674 6 7 8 9 10 6 H 0.000000 7 H 1.802425 0.000000 8 C 2.135207 2.111294 0.000000 9 H 2.471361 3.036531 1.074869 0.000000 10 H 3.033906 2.412657 1.071978 1.803783 0.000000 11 C 2.526223 2.536387 2.977487 3.630116 3.645001 12 H 2.498173 3.124975 2.955639 3.297453 3.810390 13 H 2.721196 2.742573 3.748016 4.414597 4.418944 14 C 3.686848 3.619777 2.255808 2.552552 2.532307 15 H 4.477538 4.380234 2.709957 2.777357 2.711745 16 H 3.389368 3.824947 2.467418 2.480639 3.107330 11 12 13 14 15 11 C 0.000000 12 H 1.071000 0.000000 13 H 1.073588 1.803886 0.000000 14 C 2.808924 2.606286 3.878818 0.000000 15 H 3.877683 3.633756 4.944373 1.073517 0.000000 16 H 2.614784 2.017821 3.641173 1.071033 1.804222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269185 0.719347 -0.318082 2 6 0 1.283883 -0.686699 -0.331282 3 1 0 1.591373 1.212373 -1.218269 4 1 0 1.610580 -1.155263 -1.242915 5 6 0 -1.528468 0.676019 -0.229653 6 1 0 -2.073909 1.244862 0.501076 7 1 0 -1.414309 1.169615 -1.174633 8 6 0 -1.532480 -0.698584 -0.198196 9 1 0 -2.057422 -1.225248 0.577952 10 1 0 -1.442580 -1.242204 -1.117723 11 6 0 0.447228 1.401993 0.532393 12 1 0 0.205409 0.992284 1.491926 13 1 0 0.355801 2.469738 0.467955 14 6 0 0.487851 -1.406570 0.512921 15 1 0 0.418487 -2.474029 0.422602 16 1 0 0.243374 -1.025162 1.483421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926836 3.6062899 2.3775096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2845495864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.000131 0.016875 0.006686 Ang= 2.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724236. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598526001 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 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 0.004788214 0.004778737 -0.012425031 2 6 0.006819875 0.000077998 -0.011974278 3 1 -0.002922921 -0.003461112 0.008298876 4 1 -0.004643012 0.000722546 0.008388363 5 6 0.002436646 0.007912844 -0.006518031 6 1 -0.001638505 0.000741847 0.004754832 7 1 -0.001231045 -0.001653194 0.002957970 8 6 0.007023681 -0.004092379 -0.005577982 9 1 -0.000928866 -0.001419074 0.003746617 10 1 -0.002372424 -0.000043400 0.003247753 11 6 -0.004475131 -0.004035931 0.007019340 12 1 0.001724019 -0.000711325 -0.001176190 13 1 0.000147984 0.000115568 -0.003089928 14 6 -0.005753586 -0.000344528 0.006391309 15 1 0.000369913 0.000026109 -0.003029551 16 1 0.000655160 0.001385293 -0.001014068 ------------------------------------------------------------------- Cartesian Forces: Max 0.012425031 RMS 0.004652150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713078 RMS 0.001787406 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06232 0.00274 0.01225 0.01376 0.01859 Eigenvalues --- 0.02472 0.02519 0.03625 0.04035 0.04067 Eigenvalues --- 0.04394 0.04892 0.05108 0.05341 0.05801 Eigenvalues --- 0.06081 0.06481 0.06638 0.06757 0.08613 Eigenvalues --- 0.09545 0.10639 0.11271 0.11623 0.15128 Eigenvalues --- 0.18750 0.23241 0.25011 0.28393 0.29171 Eigenvalues --- 0.29329 0.30087 0.30363 0.30404 0.33509 Eigenvalues --- 0.34151 0.38229 0.40258 0.40684 0.41037 Eigenvalues --- 0.41762 1.18571 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R5 1 0.62426 0.61816 0.16492 -0.15437 -0.13964 R1 R3 D13 D6 D19 1 0.13910 -0.13818 0.10807 -0.10680 0.09079 RFO step: Lambda0=2.476436257D-04 Lambda=-6.84005851D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05359486 RMS(Int)= 0.00287934 Iteration 2 RMS(Cart)= 0.00264275 RMS(Int)= 0.00071460 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00071459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65731 0.00057 0.00000 -0.02257 -0.02239 2.63491 R2 2.03285 -0.00033 0.00000 -0.00273 -0.00273 2.03013 R3 2.58065 -0.00058 0.00000 0.00650 0.00662 2.58727 R4 2.03298 -0.00032 0.00000 -0.00285 -0.00285 2.03013 R5 2.58040 -0.00108 0.00000 0.00444 0.00452 2.58492 R6 2.03095 -0.00045 0.00000 -0.00157 -0.00157 2.02938 R7 2.02620 -0.00039 0.00000 -0.00221 -0.00221 2.02399 R8 2.59831 -0.00443 0.00000 0.00494 0.00476 2.60307 R9 4.23026 0.00074 0.00000 -0.06656 -0.06663 4.16363 R10 2.03121 -0.00046 0.00000 -0.00199 -0.00199 2.02922 R11 2.02574 -0.00047 0.00000 -0.00210 -0.00210 2.02364 R12 4.26286 0.00054 0.00000 -0.07735 -0.07741 4.18545 R13 2.02390 -0.00021 0.00000 -0.00040 -0.00040 2.02350 R14 2.02879 0.00024 0.00000 0.00105 0.00105 2.02984 R15 2.02865 0.00023 0.00000 0.00113 0.00113 2.02978 R16 2.02396 -0.00024 0.00000 -0.00048 -0.00048 2.02348 A1 2.03452 0.00065 0.00000 0.02946 0.02656 2.06108 A2 2.10827 -0.00017 0.00000 0.00794 0.00689 2.11516 A3 2.06271 0.00106 0.00000 0.00914 0.00603 2.06874 A4 2.03380 0.00069 0.00000 0.02916 0.02630 2.06009 A5 2.11208 -0.00028 0.00000 0.00609 0.00504 2.11712 A6 2.06157 0.00109 0.00000 0.01041 0.00737 2.06895 A7 1.99282 0.00059 0.00000 0.01186 0.01093 2.00375 A8 2.10843 0.00020 0.00000 -0.00014 -0.00067 2.10776 A9 1.61562 -0.00179 0.00000 -0.03489 -0.03464 1.58098 A10 2.07225 0.00077 0.00000 0.01354 0.01361 2.08586 A11 1.62759 -0.00184 0.00000 -0.02393 -0.02372 1.60387 A12 1.89548 0.00038 0.00000 0.00659 0.00615 1.90163 A13 2.10342 0.00027 0.00000 0.00218 0.00177 2.10519 A14 2.07958 0.00065 0.00000 0.00891 0.00897 2.08855 A15 1.89480 0.00030 0.00000 0.00738 0.00699 1.90179 A16 1.99531 0.00054 0.00000 0.01169 0.01087 2.00618 A17 1.62681 -0.00157 0.00000 -0.03119 -0.03100 1.59581 A18 1.60694 -0.00185 0.00000 -0.02418 -0.02393 1.58301 A19 1.72855 0.00146 0.00000 0.02961 0.02982 1.75836 A20 2.09743 0.00052 0.00000 0.01008 0.01069 2.10812 A21 2.10719 0.00005 0.00000 -0.01252 -0.01309 2.09409 A22 1.55245 -0.00350 0.00000 -0.04961 -0.04972 1.50272 A23 1.79974 0.00007 0.00000 0.00882 0.00895 1.80869 A24 1.99875 0.00018 0.00000 0.00644 0.00639 2.00515 A25 1.73327 0.00163 0.00000 0.03027 0.03058 1.76384 A26 2.10583 -0.00007 0.00000 -0.01169 -0.01224 2.09358 A27 2.10081 0.00053 0.00000 0.00812 0.00871 2.10951 A28 1.80050 -0.00002 0.00000 0.00810 0.00816 1.80866 A29 1.54024 -0.00342 0.00000 -0.04754 -0.04770 1.49254 A30 1.99939 0.00022 0.00000 0.00663 0.00660 2.00599 D1 -0.00627 0.00005 0.00000 0.00296 0.00292 -0.00335 D2 -2.73193 -0.00414 0.00000 -0.11883 -0.11980 -2.85173 D3 2.71465 0.00429 0.00000 0.12488 0.12582 2.84046 D4 -0.01102 0.00011 0.00000 0.00309 0.00310 -0.00791 D5 -1.08157 0.00150 0.00000 0.03562 0.03583 -1.04574 D6 0.56028 -0.00163 0.00000 -0.00300 -0.00273 0.55755 D7 -3.02269 0.00038 0.00000 0.00908 0.00941 -3.01328 D8 1.63276 0.00571 0.00000 0.16419 0.16405 1.79681 D9 -3.00858 0.00258 0.00000 0.12557 0.12549 -2.88309 D10 -0.30837 0.00459 0.00000 0.13764 0.13763 -0.17074 D11 1.07337 -0.00151 0.00000 -0.03457 -0.03476 1.03861 D12 3.01819 -0.00042 0.00000 -0.00815 -0.00842 3.00977 D13 -0.55762 0.00143 0.00000 0.00166 0.00140 -0.55622 D14 -1.64590 -0.00566 0.00000 -0.16251 -0.16242 -1.80832 D15 0.29892 -0.00456 0.00000 -0.13610 -0.13608 0.16284 D16 3.00629 -0.00271 0.00000 -0.12629 -0.12626 2.88003 D17 -0.03364 0.00026 0.00000 0.01416 0.01417 -0.01947 D18 2.60510 0.00368 0.00000 0.06833 0.06853 2.67364 D19 -1.87421 0.00190 0.00000 0.04740 0.04764 -1.82657 D20 -2.66104 -0.00330 0.00000 -0.04429 -0.04450 -2.70554 D21 -0.02230 0.00012 0.00000 0.00987 0.00986 -0.01243 D22 1.78157 -0.00166 0.00000 -0.01105 -0.01103 1.77054 D23 1.79576 -0.00164 0.00000 -0.02555 -0.02570 1.77007 D24 -1.84868 0.00178 0.00000 0.02862 0.02867 -1.82001 D25 -0.04481 0.00000 0.00000 0.00769 0.00778 -0.03704 D26 3.12418 -0.00126 0.00000 -0.04890 -0.04905 3.07513 D27 1.02271 -0.00129 0.00000 -0.05265 -0.05268 0.97003 D28 -0.98365 -0.00061 0.00000 -0.04774 -0.04780 -1.03145 D29 -1.16221 -0.00096 0.00000 -0.04168 -0.04144 -1.20365 D30 3.01951 -0.00099 0.00000 -0.04543 -0.04508 2.97443 D31 1.01314 -0.00031 0.00000 -0.04051 -0.04019 0.97295 D32 0.96384 -0.00081 0.00000 -0.03541 -0.03517 0.92868 D33 -1.13763 -0.00084 0.00000 -0.03916 -0.03880 -1.17643 D34 3.13919 -0.00016 0.00000 -0.03425 -0.03391 3.10528 D35 -0.88229 0.00067 0.00000 0.01957 0.01937 -0.86292 D36 -3.05830 0.00011 0.00000 0.01734 0.01700 -3.04129 D37 1.22081 0.00072 0.00000 0.02148 0.02112 1.24192 D38 -3.04186 0.00098 0.00000 0.02879 0.02898 -3.01287 D39 1.06532 0.00042 0.00000 0.02656 0.02662 1.09193 D40 -0.93876 0.00103 0.00000 0.03070 0.03073 -0.90803 D41 1.24279 0.00068 0.00000 0.02098 0.02083 1.26361 D42 -0.93322 0.00012 0.00000 0.01875 0.01846 -0.91476 D43 -2.93730 0.00073 0.00000 0.02289 0.02257 -2.91473 Item Value Threshold Converged? Maximum Force 0.005713 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.200956 0.001800 NO RMS Displacement 0.053373 0.001200 NO Predicted change in Energy=-4.006779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278969 0.822857 -0.107144 2 6 0 -0.758321 2.132202 -0.110553 3 1 0 -0.900670 0.055453 -0.529867 4 1 0 -1.726592 2.314301 -0.538813 5 6 0 1.941378 1.638656 -1.609992 6 1 0 2.927431 1.388765 -1.265729 7 1 0 1.523590 0.949443 -2.315389 8 6 0 1.497842 2.942645 -1.591104 9 1 0 2.125514 3.728431 -1.214735 10 1 0 0.748736 3.257818 -2.288426 11 6 0 1.049341 0.554604 0.088130 12 1 0 1.649911 1.184933 0.711500 13 1 0 1.417573 -0.447543 -0.029759 14 6 0 0.078162 3.195775 0.089961 15 1 0 -0.288148 4.197511 -0.036776 16 1 0 0.939151 3.106321 0.720252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394337 0.000000 3 H 1.074298 2.123435 0.000000 4 H 2.122818 1.074298 2.405125 0.000000 5 C 2.802503 3.127344 3.427891 3.880455 0.000000 6 H 3.455948 3.933434 4.119899 4.800517 1.073901 7 H 2.853347 3.386346 3.140755 3.947499 1.071049 8 C 3.138901 2.817645 3.900636 3.449509 1.377486 9 H 3.930733 3.476158 4.808077 4.158769 2.134782 10 H 3.426836 2.877736 4.008517 3.174684 2.122346 11 C 1.369124 2.407475 2.105615 3.345953 2.203297 12 H 2.126465 2.715266 3.053224 3.773530 2.383305 13 H 2.120886 3.375815 2.424328 4.215767 2.669032 14 C 2.407723 1.367880 3.347226 2.104635 2.964124 15 H 3.375400 2.119435 4.216037 2.422322 3.740793 16 H 2.717095 2.126159 3.775650 3.052658 2.930620 6 7 8 9 10 6 H 0.000000 7 H 1.807086 0.000000 8 C 2.136384 2.120874 0.000000 9 H 2.473805 3.049021 1.073818 0.000000 10 H 3.047291 2.435102 1.070865 1.808261 0.000000 11 C 2.460891 2.481474 2.953595 3.595662 3.611890 12 H 2.362846 3.038662 2.900803 3.225828 3.756131 13 H 2.679425 2.680842 3.733311 4.398194 4.390742 14 C 3.636140 3.594576 2.214847 2.485479 2.471891 15 H 4.442897 4.361699 2.679624 2.726424 2.651053 16 H 3.293536 3.769457 2.383546 2.353435 3.018502 11 12 13 14 15 11 C 0.000000 12 H 1.070789 0.000000 13 H 1.074146 1.807878 0.000000 14 C 2.814068 2.626821 3.883570 0.000000 15 H 3.882686 3.659455 4.948339 1.074114 0.000000 16 H 2.631155 2.048655 3.663516 1.070780 1.808327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281350 0.708011 -0.291248 2 6 0 1.291420 -0.686255 -0.300991 3 1 0 1.751586 1.223006 -1.108423 4 1 0 1.766449 -1.181999 -1.127249 5 6 0 -1.520602 0.681011 -0.242706 6 1 0 -2.036981 1.246541 0.510151 7 1 0 -1.388282 1.190360 -1.175552 8 6 0 -1.524933 -0.696213 -0.216243 9 1 0 -2.030525 -1.226561 0.568736 10 1 0 -1.407626 -1.244215 -1.128760 11 6 0 0.418787 1.405240 0.511471 12 1 0 0.113919 1.012474 1.459826 13 1 0 0.343650 2.472762 0.419055 14 6 0 0.447234 -1.408646 0.496880 15 1 0 0.386231 -2.475283 0.386045 16 1 0 0.142045 -1.035976 1.453199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4407259 3.6494020 2.3763964 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9533046826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000348 0.011636 0.001582 Ang= 1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724184. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602576867 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002304614 -0.000717934 -0.003912000 2 6 0.000695381 0.001471806 -0.003753459 3 1 -0.001368214 -0.000954831 0.003036066 4 1 -0.001730516 -0.000126076 0.003057031 5 6 -0.000222308 0.002718550 -0.001385497 6 1 -0.000014230 0.001579748 0.000507510 7 1 0.000341066 0.000097736 -0.000166810 8 6 0.000907106 -0.002561513 -0.001554377 9 1 0.000770387 -0.000997870 0.000356443 10 1 0.000401019 0.000041466 -0.000280957 11 6 -0.001441879 -0.000780720 0.001821655 12 1 -0.000180275 -0.001354914 0.001022902 13 1 0.000559945 0.000315567 -0.000870483 14 6 -0.000679835 0.000293696 0.001792985 15 1 0.000778232 0.000148522 -0.000777351 16 1 -0.001120495 0.000826767 0.001106342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912000 RMS 0.001475504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003028946 RMS 0.000766982 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06118 0.00272 0.01221 0.01374 0.01638 Eigenvalues --- 0.02208 0.02477 0.03615 0.04030 0.04109 Eigenvalues --- 0.04340 0.04854 0.05068 0.05354 0.05787 Eigenvalues --- 0.06101 0.06393 0.06718 0.06792 0.08529 Eigenvalues --- 0.09033 0.10617 0.10883 0.11551 0.15035 Eigenvalues --- 0.18438 0.23095 0.24837 0.28392 0.29171 Eigenvalues --- 0.29327 0.30086 0.30341 0.30403 0.33444 Eigenvalues --- 0.34013 0.38105 0.40257 0.40675 0.41036 Eigenvalues --- 0.41744 1.18446 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R5 1 -0.61957 -0.61250 -0.17598 0.16188 0.13950 R3 R1 D13 D6 D19 1 0.13794 -0.13630 -0.10980 0.10833 -0.09806 RFO step: Lambda0=8.778545824D-05 Lambda=-1.18923506D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02534542 RMS(Int)= 0.00063259 Iteration 2 RMS(Cart)= 0.00058941 RMS(Int)= 0.00016479 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 0.00217 0.00000 -0.00585 -0.00579 2.62913 R2 2.03013 0.00028 0.00000 -0.00017 -0.00017 2.02996 R3 2.58727 0.00003 0.00000 0.00138 0.00143 2.58870 R4 2.03013 0.00032 0.00000 -0.00001 -0.00001 2.03012 R5 2.58492 0.00080 0.00000 0.00935 0.00937 2.59429 R6 2.02938 -0.00022 0.00000 -0.00085 -0.00085 2.02853 R7 2.02399 -0.00009 0.00000 -0.00002 -0.00002 2.02397 R8 2.60307 -0.00303 0.00000 -0.00001 -0.00007 2.60300 R9 4.16363 0.00203 0.00000 0.00158 0.00156 4.16519 R10 2.02922 -0.00015 0.00000 0.00051 0.00051 2.02974 R11 2.02364 -0.00009 0.00000 0.00024 0.00024 2.02388 R12 4.18545 0.00188 0.00000 -0.04280 -0.04282 4.14263 R13 2.02350 -0.00030 0.00000 0.00032 0.00032 2.02381 R14 2.02984 -0.00001 0.00000 0.00051 0.00051 2.03036 R15 2.02978 -0.00004 0.00000 0.00063 0.00063 2.03041 R16 2.02348 -0.00032 0.00000 0.00019 0.00019 2.02367 A1 2.06108 -0.00016 0.00000 0.00810 0.00732 2.06840 A2 2.11516 -0.00032 0.00000 0.00078 0.00053 2.11569 A3 2.06874 0.00079 0.00000 0.00764 0.00688 2.07561 A4 2.06009 -0.00012 0.00000 0.00818 0.00757 2.06766 A5 2.11712 -0.00035 0.00000 0.00181 0.00166 2.11878 A6 2.06895 0.00075 0.00000 0.00428 0.00365 2.07260 A7 2.00375 0.00052 0.00000 0.00556 0.00551 2.00926 A8 2.10776 -0.00092 0.00000 -0.01198 -0.01204 2.09572 A9 1.58098 0.00019 0.00000 0.00690 0.00698 1.58796 A10 2.08586 0.00022 0.00000 0.00294 0.00303 2.08889 A11 1.60387 -0.00006 0.00000 0.00646 0.00651 1.61038 A12 1.90163 0.00038 0.00000 -0.00382 -0.00401 1.89762 A13 2.10519 -0.00082 0.00000 -0.01370 -0.01374 2.09145 A14 2.08855 0.00018 0.00000 0.00648 0.00640 2.09495 A15 1.90179 0.00036 0.00000 0.00931 0.00911 1.91091 A16 2.00618 0.00044 0.00000 -0.00001 -0.00005 2.00613 A17 1.59581 -0.00001 0.00000 -0.00216 -0.00205 1.59376 A18 1.58301 0.00019 0.00000 0.00986 0.00984 1.59286 A19 1.75836 0.00033 0.00000 0.01021 0.01026 1.76863 A20 2.10812 -0.00016 0.00000 0.00002 -0.00003 2.10809 A21 2.09409 0.00035 0.00000 -0.00360 -0.00370 2.09039 A22 1.50272 0.00004 0.00000 0.01137 0.01129 1.51402 A23 1.80869 -0.00018 0.00000 -0.00413 -0.00409 1.80459 A24 2.00515 -0.00031 0.00000 -0.00357 -0.00358 2.00157 A25 1.76384 0.00019 0.00000 0.00948 0.00954 1.77338 A26 2.09358 0.00035 0.00000 -0.00607 -0.00618 2.08740 A27 2.10951 -0.00012 0.00000 -0.00018 -0.00032 2.10920 A28 1.80866 -0.00013 0.00000 -0.00151 -0.00148 1.80718 A29 1.49254 0.00016 0.00000 0.01535 0.01528 1.50782 A30 2.00599 -0.00035 0.00000 -0.00299 -0.00305 2.00294 D1 -0.00335 0.00001 0.00000 0.00405 0.00408 0.00073 D2 -2.85173 -0.00121 0.00000 -0.05181 -0.05186 -2.90359 D3 2.84046 0.00131 0.00000 0.06814 0.06821 2.90867 D4 -0.00791 0.00010 0.00000 0.01228 0.01226 0.00435 D5 -1.04574 0.00048 0.00000 0.01110 0.01114 -1.03460 D6 0.55755 0.00070 0.00000 0.03070 0.03072 0.58827 D7 -3.01328 0.00031 0.00000 0.01063 0.01066 -3.00263 D8 1.79681 0.00163 0.00000 0.07554 0.07559 1.87240 D9 -2.88309 0.00185 0.00000 0.09513 0.09517 -2.78792 D10 -0.17074 0.00146 0.00000 0.07506 0.07511 -0.09563 D11 1.03861 -0.00051 0.00000 -0.01217 -0.01221 1.02640 D12 3.00977 -0.00038 0.00000 -0.01011 -0.01016 2.99961 D13 -0.55622 -0.00079 0.00000 -0.03601 -0.03604 -0.59226 D14 -1.80832 -0.00159 0.00000 -0.06894 -0.06895 -1.87727 D15 0.16284 -0.00146 0.00000 -0.06687 -0.06689 0.09595 D16 2.88003 -0.00187 0.00000 -0.09278 -0.09277 2.78726 D17 -0.01947 -0.00001 0.00000 0.02261 0.02259 0.00312 D18 2.67364 -0.00039 0.00000 0.00423 0.00426 2.67789 D19 -1.82657 0.00017 0.00000 0.02569 0.02578 -1.80079 D20 -2.70554 0.00033 0.00000 0.02986 0.02980 -2.67574 D21 -0.01243 -0.00006 0.00000 0.01149 0.01147 -0.00096 D22 1.77054 0.00050 0.00000 0.03295 0.03300 1.80354 D23 1.77007 0.00005 0.00000 0.02289 0.02285 1.79292 D24 -1.82001 -0.00034 0.00000 0.00452 0.00452 -1.81549 D25 -0.03704 0.00022 0.00000 0.02597 0.02605 -0.01099 D26 3.07513 -0.00086 0.00000 -0.04094 -0.04085 3.03428 D27 0.97003 -0.00072 0.00000 -0.04335 -0.04340 0.92662 D28 -1.03145 -0.00040 0.00000 -0.04221 -0.04221 -1.07366 D29 -1.20365 -0.00034 0.00000 -0.03492 -0.03481 -1.23846 D30 2.97443 -0.00020 0.00000 -0.03734 -0.03736 2.93707 D31 0.97295 0.00012 0.00000 -0.03619 -0.03617 0.93678 D32 0.92868 -0.00003 0.00000 -0.02994 -0.02977 0.89891 D33 -1.17643 0.00011 0.00000 -0.03235 -0.03232 -1.20875 D34 3.10528 0.00043 0.00000 -0.03121 -0.03113 3.07415 D35 -0.86292 -0.00013 0.00000 -0.01263 -0.01280 -0.87572 D36 -3.04129 -0.00054 0.00000 -0.00938 -0.00947 -3.05077 D37 1.24192 -0.00022 0.00000 -0.00981 -0.00985 1.23207 D38 -3.01287 0.00067 0.00000 0.00082 0.00073 -3.01214 D39 1.09193 0.00026 0.00000 0.00407 0.00406 1.09599 D40 -0.90803 0.00059 0.00000 0.00364 0.00368 -0.90435 D41 1.26361 0.00023 0.00000 0.00056 0.00050 1.26412 D42 -0.91476 -0.00018 0.00000 0.00381 0.00383 -0.91093 D43 -2.91473 0.00014 0.00000 0.00338 0.00345 -2.91128 Item Value Threshold Converged? Maximum Force 0.003029 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.109078 0.001800 NO RMS Displacement 0.025312 0.001200 NO Predicted change in Energy=-5.904919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285603 0.823137 -0.118898 2 6 0 -0.757883 2.131796 -0.116677 3 1 0 -0.930297 0.045984 -0.485407 4 1 0 -1.751107 2.318385 -0.481091 5 6 0 1.957885 1.645505 -1.606203 6 1 0 2.941844 1.422242 -1.239762 7 1 0 1.572555 0.952232 -2.325936 8 6 0 1.493592 2.942266 -1.591607 9 1 0 2.119663 3.729742 -1.215328 10 1 0 0.751434 3.253856 -2.298106 11 6 0 1.042651 0.547296 0.071426 12 1 0 1.641902 1.156291 0.717158 13 1 0 1.403535 -0.455945 -0.061405 14 6 0 0.087632 3.196965 0.070949 15 1 0 -0.281232 4.197254 -0.062446 16 1 0 0.939359 3.115166 0.714888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391274 0.000000 3 H 1.074210 2.125159 0.000000 4 H 2.124771 1.074293 2.416103 0.000000 5 C 2.814534 3.135373 3.486581 3.933861 0.000000 6 H 3.468670 3.931000 4.178111 4.837606 1.073452 7 H 2.887981 3.420985 3.236217 4.039375 1.071038 8 C 3.134504 2.810946 3.935399 3.485763 1.377451 9 H 3.928844 3.469976 4.837884 4.184960 2.126735 10 H 3.425316 2.880224 4.050252 3.230999 2.126276 11 C 1.369879 2.405815 2.110427 3.353672 2.204122 12 H 2.127265 2.721371 3.048795 3.781372 2.395241 13 H 2.119562 3.372120 2.424558 4.221944 2.666420 14 C 2.410478 1.372837 3.357736 2.111305 2.952577 15 H 3.374592 2.120436 4.222940 2.421971 3.729377 16 H 2.729309 2.130527 3.788958 3.050218 2.929976 6 7 8 9 10 6 H 0.000000 7 H 1.809872 0.000000 8 C 2.128779 2.122666 0.000000 9 H 2.449721 3.040944 1.074090 0.000000 10 H 3.045126 2.443868 1.070994 1.808570 0.000000 11 C 2.468132 2.488396 2.950408 3.597729 3.609010 12 H 2.364342 3.050717 2.922687 3.253523 3.779488 13 H 2.698612 2.672009 3.727931 4.400496 4.380718 14 C 3.607510 3.604009 2.192188 2.463232 2.460953 15 H 4.413046 4.369220 2.657692 2.704071 2.637152 16 H 3.270565 3.784948 2.378443 2.344474 3.022033 11 12 13 14 15 11 C 0.000000 12 H 1.070956 0.000000 13 H 1.074419 1.806180 0.000000 14 C 2.816523 2.645315 3.884954 0.000000 15 H 3.884942 3.681532 4.948808 1.074445 0.000000 16 H 2.649277 2.081048 3.683874 1.070882 1.806932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294094 0.690058 -0.291269 2 6 0 1.285578 -0.701189 -0.292567 3 1 0 1.827720 1.200272 -1.071559 4 1 0 1.813753 -1.215790 -1.073799 5 6 0 -1.519900 0.697643 -0.236663 6 1 0 -2.029005 1.243484 0.534809 7 1 0 -1.407095 1.220279 -1.164699 8 6 0 -1.524491 -0.679756 -0.225660 9 1 0 -2.041155 -1.206123 0.555151 10 1 0 -1.416517 -1.223465 -1.142038 11 6 0 0.433608 1.404646 0.499615 12 1 0 0.136809 1.035118 1.459982 13 1 0 0.369622 2.471547 0.390048 14 6 0 0.412699 -1.411793 0.493441 15 1 0 0.338781 -2.477143 0.375128 16 1 0 0.117560 -1.045837 1.455603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4540356 3.6480861 2.3698790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9044639219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000434 0.002217 0.006069 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603203364 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 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 -0.002096568 0.000887255 0.000096319 2 6 -0.000491782 0.000203374 0.000115356 3 1 -0.000302642 -0.000006276 0.000111367 4 1 -0.000235144 -0.000192764 0.000102995 5 6 -0.001514257 -0.002722618 0.002170623 6 1 0.000460732 0.000699696 -0.000340514 7 1 0.000296608 -0.000159757 0.000090985 8 6 -0.001879828 0.002685326 0.001600415 9 1 0.000338968 -0.000314742 -0.000298206 10 1 0.000941944 -0.000343836 -0.000901583 11 6 0.003187080 -0.000608092 -0.001972915 12 1 0.000167414 -0.000060421 -0.000143150 13 1 0.000272751 0.000087252 0.000170700 14 6 0.000762903 -0.000441148 -0.001485771 15 1 0.000449946 0.000148464 0.000227940 16 1 -0.000358126 0.000138285 0.000455441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187080 RMS 0.001067299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700093 RMS 0.000491777 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06575 0.00397 0.01093 0.01347 0.01830 Eigenvalues --- 0.02283 0.02491 0.03617 0.04019 0.04100 Eigenvalues --- 0.04358 0.04851 0.05077 0.05362 0.05792 Eigenvalues --- 0.06118 0.06422 0.06721 0.06782 0.08535 Eigenvalues --- 0.08735 0.10612 0.10641 0.11524 0.15030 Eigenvalues --- 0.18475 0.23056 0.24892 0.28392 0.29171 Eigenvalues --- 0.29328 0.30085 0.30337 0.30403 0.33438 Eigenvalues --- 0.34024 0.38112 0.40257 0.40678 0.41036 Eigenvalues --- 0.41751 1.18431 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R3 1 -0.61177 -0.60943 0.17059 -0.16911 0.14269 R5 R1 D13 D6 D16 1 0.13787 -0.13661 -0.12227 0.11703 -0.10317 RFO step: Lambda0=1.160744043D-04 Lambda=-1.93454000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01574327 RMS(Int)= 0.00012905 Iteration 2 RMS(Cart)= 0.00012930 RMS(Int)= 0.00005973 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62913 0.00035 0.00000 0.00717 0.00709 2.63621 R2 2.02996 0.00015 0.00000 0.00116 0.00116 2.03112 R3 2.58870 0.00270 0.00000 0.00527 0.00524 2.59394 R4 2.03012 0.00015 0.00000 0.00033 0.00033 2.03045 R5 2.59429 0.00055 0.00000 -0.01241 -0.01247 2.58182 R6 2.02853 0.00016 0.00000 0.00223 0.00223 2.03076 R7 2.02397 -0.00006 0.00000 0.00012 0.00012 2.02409 R8 2.60300 0.00158 0.00000 0.00116 0.00124 2.60424 R9 4.16519 -0.00206 0.00000 -0.02667 -0.02664 4.13855 R10 2.02974 -0.00014 0.00000 -0.00167 -0.00167 2.02806 R11 2.02388 -0.00016 0.00000 -0.00028 -0.00028 2.02360 R12 4.14263 -0.00069 0.00000 0.08125 0.08127 4.22390 R13 2.02381 -0.00003 0.00000 -0.00002 -0.00002 2.02379 R14 2.03036 -0.00001 0.00000 0.00002 0.00002 2.03038 R15 2.03041 -0.00004 0.00000 -0.00050 -0.00050 2.02991 R16 2.02367 -0.00002 0.00000 0.00019 0.00019 2.02386 A1 2.06840 -0.00023 0.00000 -0.00358 -0.00362 2.06478 A2 2.11569 0.00000 0.00000 0.00578 0.00584 2.12152 A3 2.07561 0.00022 0.00000 -0.00201 -0.00204 2.07357 A4 2.06766 -0.00023 0.00000 -0.00071 -0.00080 2.06686 A5 2.11878 -0.00009 0.00000 -0.00191 -0.00194 2.11683 A6 2.07260 0.00031 0.00000 0.00667 0.00661 2.07921 A7 2.00926 0.00011 0.00000 -0.00567 -0.00574 2.00352 A8 2.09572 -0.00041 0.00000 -0.00393 -0.00394 2.09179 A9 1.58796 -0.00006 0.00000 -0.01105 -0.01102 1.57694 A10 2.08889 0.00008 0.00000 0.00986 0.00993 2.09882 A11 1.61038 -0.00017 0.00000 -0.00816 -0.00830 1.60208 A12 1.89762 0.00072 0.00000 0.01632 0.01631 1.91393 A13 2.09145 -0.00027 0.00000 0.00211 0.00199 2.09344 A14 2.09495 -0.00027 0.00000 -0.00382 -0.00376 2.09118 A15 1.91091 -0.00043 0.00000 -0.01833 -0.01834 1.89256 A16 2.00613 0.00022 0.00000 0.00718 0.00716 2.01329 A17 1.59376 0.00057 0.00000 -0.00008 -0.00011 1.59366 A18 1.59286 0.00067 0.00000 0.00845 0.00840 1.60126 A19 1.76863 -0.00003 0.00000 0.00735 0.00728 1.77591 A20 2.10809 -0.00024 0.00000 0.00498 0.00507 2.11316 A21 2.09039 0.00041 0.00000 -0.00217 -0.00222 2.08816 A22 1.51402 -0.00031 0.00000 -0.00850 -0.00856 1.50546 A23 1.80459 0.00017 0.00000 -0.00255 -0.00246 1.80214 A24 2.00157 -0.00014 0.00000 -0.00133 -0.00135 2.00022 A25 1.77338 0.00042 0.00000 -0.00469 -0.00474 1.76864 A26 2.08740 0.00012 0.00000 0.00966 0.00958 2.09699 A27 2.10920 -0.00010 0.00000 -0.00296 -0.00292 2.10627 A28 1.80718 -0.00016 0.00000 -0.00787 -0.00774 1.79944 A29 1.50782 0.00007 0.00000 -0.00051 -0.00057 1.50725 A30 2.00294 -0.00019 0.00000 -0.00157 -0.00159 2.00134 D1 0.00073 -0.00006 0.00000 -0.00532 -0.00535 -0.00462 D2 -2.90359 -0.00007 0.00000 -0.02581 -0.02572 -2.92931 D3 2.90867 -0.00013 0.00000 -0.00470 -0.00480 2.90387 D4 0.00435 -0.00013 0.00000 -0.02518 -0.02517 -0.02083 D5 -1.03460 0.00047 0.00000 0.00706 0.00719 -1.02741 D6 0.58827 0.00003 0.00000 0.00258 0.00265 0.59092 D7 -3.00263 0.00010 0.00000 0.00603 0.00613 -2.99650 D8 1.87240 0.00034 0.00000 0.00748 0.00754 1.87994 D9 -2.78792 -0.00010 0.00000 0.00301 0.00300 -2.78492 D10 -0.09563 -0.00003 0.00000 0.00646 0.00648 -0.08915 D11 1.02640 -0.00018 0.00000 0.00502 0.00491 1.03131 D12 2.99961 -0.00003 0.00000 -0.00355 -0.00364 2.99597 D13 -0.59226 -0.00050 0.00000 0.00917 0.00913 -0.58313 D14 -1.87727 -0.00012 0.00000 -0.01454 -0.01462 -1.89189 D15 0.09595 0.00004 0.00000 -0.02311 -0.02317 0.07278 D16 2.78726 -0.00043 0.00000 -0.01039 -0.01040 2.77686 D17 0.00312 -0.00014 0.00000 -0.02257 -0.02257 -0.01945 D18 2.67789 -0.00085 0.00000 -0.00746 -0.00748 2.67042 D19 -1.80079 -0.00043 0.00000 -0.01118 -0.01112 -1.81191 D20 -2.67574 0.00038 0.00000 -0.02175 -0.02172 -2.69746 D21 -0.00096 -0.00033 0.00000 -0.00664 -0.00662 -0.00758 D22 1.80354 0.00009 0.00000 -0.01036 -0.01027 1.79328 D23 1.79292 0.00006 0.00000 -0.02734 -0.02739 1.76552 D24 -1.81549 -0.00064 0.00000 -0.01223 -0.01230 -1.82779 D25 -0.01099 -0.00023 0.00000 -0.01595 -0.01594 -0.02693 D26 3.03428 -0.00059 0.00000 0.00147 0.00149 3.03577 D27 0.92662 -0.00028 0.00000 -0.00231 -0.00234 0.92429 D28 -1.07366 -0.00008 0.00000 0.00118 0.00114 -1.07252 D29 -1.23846 -0.00049 0.00000 -0.00509 -0.00499 -1.24344 D30 2.93707 -0.00019 0.00000 -0.00887 -0.00882 2.92826 D31 0.93678 0.00002 0.00000 -0.00538 -0.00534 0.93145 D32 0.89891 -0.00029 0.00000 0.00645 0.00657 0.90548 D33 -1.20875 0.00002 0.00000 0.00266 0.00275 -1.20600 D34 3.07415 0.00023 0.00000 0.00615 0.00623 3.08038 D35 -0.87572 0.00000 0.00000 0.01151 0.01144 -0.86428 D36 -3.05077 -0.00025 0.00000 0.00610 0.00605 -3.04472 D37 1.23207 -0.00007 0.00000 0.00816 0.00812 1.24019 D38 -3.01214 0.00015 0.00000 0.01387 0.01382 -2.99833 D39 1.09599 -0.00010 0.00000 0.00846 0.00843 1.10442 D40 -0.90435 0.00008 0.00000 0.01051 0.01050 -0.89386 D41 1.26412 -0.00011 0.00000 0.00638 0.00633 1.27045 D42 -0.91093 -0.00036 0.00000 0.00097 0.00094 -0.90999 D43 -2.91128 -0.00018 0.00000 0.00303 0.00301 -2.90826 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.054913 0.001800 NO RMS Displacement 0.015748 0.001200 NO Predicted change in Energy=-4.003995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283915 0.825965 -0.114439 2 6 0 -0.766681 2.134791 -0.116107 3 1 0 -0.930464 0.043857 -0.468738 4 1 0 -1.763823 2.311629 -0.475152 5 6 0 1.954228 1.642078 -1.607642 6 1 0 2.935552 1.409290 -1.236637 7 1 0 1.565212 0.942070 -2.318921 8 6 0 1.511303 2.947061 -1.604119 9 1 0 2.139708 3.725030 -1.214711 10 1 0 0.780493 3.263225 -2.320127 11 6 0 1.049479 0.552390 0.062754 12 1 0 1.659018 1.161545 0.698615 13 1 0 1.408877 -0.450859 -0.074072 14 6 0 0.066944 3.198752 0.083058 15 1 0 -0.295075 4.200789 -0.053788 16 1 0 0.915075 3.114559 0.731582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395024 0.000000 3 H 1.074824 2.126777 0.000000 4 H 2.127778 1.074466 2.416054 0.000000 5 C 2.811579 3.141781 3.488963 3.943949 0.000000 6 H 3.458982 3.935539 4.171350 4.845430 1.074631 7 H 2.879669 3.422382 3.233940 4.044460 1.071103 8 C 3.152935 2.839572 3.959787 3.522043 1.378106 9 H 3.935622 3.490399 4.851131 4.216895 2.127790 10 H 3.455179 2.919729 4.088930 3.283750 2.124478 11 C 1.372654 2.415455 2.112171 3.361388 2.190026 12 H 2.132758 2.737699 3.052435 3.796875 2.374212 13 H 2.120720 3.379409 2.423432 4.225900 2.651345 14 C 2.406704 1.366239 3.354499 2.109572 2.973809 15 H 3.375387 2.120057 4.225634 2.429752 3.744440 16 H 2.718638 2.122928 3.778359 3.045882 2.952966 6 7 8 9 10 6 H 0.000000 7 H 1.807613 0.000000 8 C 2.127973 2.129281 0.000000 9 H 2.448775 3.048638 1.073204 0.000000 10 H 3.042253 2.450214 1.070845 1.811815 0.000000 11 C 2.445397 2.467835 2.954014 3.589730 3.619268 12 H 2.331547 3.026961 2.917614 3.234708 3.781755 13 H 2.672536 2.646514 3.727921 4.390128 4.385664 14 C 3.629418 3.620349 2.235193 2.501504 2.507710 15 H 4.430411 4.383007 2.690420 2.739024 2.678090 16 H 3.296081 3.801047 2.416411 2.379171 3.058291 11 12 13 14 15 11 C 0.000000 12 H 1.070946 0.000000 13 H 1.074429 1.805398 0.000000 14 C 2.822945 2.657786 3.891675 0.000000 15 H 3.890015 3.690744 4.953957 1.074180 0.000000 16 H 2.651434 2.090168 3.688513 1.070980 1.805870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266442 0.739476 -0.286902 2 6 0 1.317833 -0.654551 -0.298711 3 1 0 1.787957 1.275219 -1.059073 4 1 0 1.872588 -1.139254 -1.080880 5 6 0 -1.543007 0.642546 -0.236112 6 1 0 -2.064370 1.175617 0.537741 7 1 0 -1.442886 1.175715 -1.159675 8 6 0 -1.519601 -0.735306 -0.223751 9 1 0 -2.006407 -1.272289 0.567727 10 1 0 -1.407813 -1.274186 -1.142348 11 6 0 0.368614 1.418557 0.498549 12 1 0 0.074415 1.039527 1.455998 13 1 0 0.262300 2.481820 0.386440 14 6 0 0.490573 -1.401742 0.491197 15 1 0 0.449823 -2.468568 0.372515 16 1 0 0.189272 -1.047483 1.455934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437324 3.6174449 2.3527086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4546052998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.000803 -0.000912 -0.019585 Ang= -2.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603048365 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0019 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 0.000930892 -0.000694023 0.000350268 2 6 -0.000995670 -0.002673826 0.000836539 3 1 0.000300447 0.000264688 -0.000321421 4 1 0.000241347 -0.000155099 -0.000551842 5 6 0.001135049 0.001534398 0.000082671 6 1 -0.000279575 0.000761792 -0.000368526 7 1 -0.000090994 0.001026835 -0.000594026 8 6 -0.000384625 -0.003659994 0.000696537 9 1 0.000222278 0.000049330 0.000231620 10 1 -0.000456921 0.000264789 0.000660651 11 6 -0.002716090 -0.000112187 0.000287344 12 1 -0.000471302 0.000094743 0.000024346 13 1 0.000131030 -0.000043890 0.000291918 14 6 0.001718837 0.003234410 -0.000644601 15 1 -0.000223726 0.000010019 0.000274719 16 1 0.000939021 0.000098015 -0.001256196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659994 RMS 0.001079211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761507 RMS 0.000643530 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06632 0.00331 0.01123 0.01463 0.02249 Eigenvalues --- 0.02423 0.02551 0.03616 0.04018 0.04100 Eigenvalues --- 0.04362 0.04831 0.05297 0.05349 0.05837 Eigenvalues --- 0.06114 0.06610 0.06766 0.07781 0.08521 Eigenvalues --- 0.08746 0.10578 0.10656 0.11524 0.15019 Eigenvalues --- 0.18556 0.23039 0.24868 0.28393 0.29171 Eigenvalues --- 0.29339 0.30087 0.30357 0.30415 0.33975 Eigenvalues --- 0.34405 0.38083 0.40257 0.40679 0.41050 Eigenvalues --- 0.41749 1.18978 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R3 1 -0.62324 -0.59737 0.17340 -0.16606 0.14978 R1 D13 R5 D6 D16 1 -0.13519 -0.13043 0.12727 0.11394 -0.10766 RFO step: Lambda0=1.646595411D-07 Lambda=-2.81604726D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01050736 RMS(Int)= 0.00004986 Iteration 2 RMS(Cart)= 0.00005151 RMS(Int)= 0.00002355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00036 0.00000 -0.00030 -0.00033 2.63589 R2 2.03112 -0.00027 0.00000 -0.00060 -0.00060 2.03052 R3 2.59394 -0.00180 0.00000 -0.00596 -0.00598 2.58796 R4 2.03045 -0.00007 0.00000 0.00023 0.00023 2.03067 R5 2.58182 0.00276 0.00000 0.00723 0.00722 2.58904 R6 2.03076 -0.00055 0.00000 -0.00175 -0.00175 2.02901 R7 2.02409 -0.00024 0.00000 -0.00039 -0.00039 2.02370 R8 2.60424 -0.00267 0.00000 -0.00103 -0.00100 2.60325 R9 4.13855 0.00153 0.00000 0.03789 0.03791 4.17645 R10 2.02806 0.00025 0.00000 0.00124 0.00124 2.02930 R11 2.02360 -0.00005 0.00000 -0.00012 -0.00012 2.02349 R12 4.22390 -0.00185 0.00000 -0.04053 -0.04052 4.18338 R13 2.02379 -0.00020 0.00000 -0.00014 -0.00014 2.02366 R14 2.03038 0.00005 0.00000 -0.00021 -0.00021 2.03017 R15 2.02991 0.00005 0.00000 0.00011 0.00011 2.03002 R16 2.02386 -0.00002 0.00000 -0.00025 -0.00025 2.02361 A1 2.06478 0.00012 0.00000 0.00084 0.00082 2.06560 A2 2.12152 -0.00031 0.00000 -0.00269 -0.00268 2.11884 A3 2.07357 0.00016 0.00000 0.00240 0.00239 2.07596 A4 2.06686 -0.00022 0.00000 -0.00234 -0.00237 2.06449 A5 2.11683 0.00024 0.00000 0.00290 0.00290 2.11973 A6 2.07921 -0.00009 0.00000 -0.00274 -0.00277 2.07644 A7 2.00352 0.00045 0.00000 0.00491 0.00489 2.00841 A8 2.09179 -0.00035 0.00000 0.00128 0.00128 2.09307 A9 1.57694 0.00095 0.00000 0.00723 0.00724 1.58418 A10 2.09882 -0.00034 0.00000 -0.00539 -0.00538 2.09344 A11 1.60208 0.00028 0.00000 0.00330 0.00325 1.60532 A12 1.91393 -0.00052 0.00000 -0.01053 -0.01055 1.90338 A13 2.09344 -0.00005 0.00000 -0.00227 -0.00227 2.09117 A14 2.09118 0.00007 0.00000 0.00420 0.00421 2.09539 A15 1.89256 0.00123 0.00000 0.01137 0.01136 1.90392 A16 2.01329 0.00002 0.00000 -0.00333 -0.00334 2.00995 A17 1.59366 -0.00087 0.00000 -0.00689 -0.00688 1.58678 A18 1.60126 -0.00054 0.00000 -0.00253 -0.00258 1.59868 A19 1.77591 0.00030 0.00000 -0.00500 -0.00503 1.77088 A20 2.11316 -0.00017 0.00000 -0.00396 -0.00394 2.10922 A21 2.08816 -0.00003 0.00000 0.00520 0.00518 2.09334 A22 1.50546 -0.00007 0.00000 0.00111 0.00108 1.50654 A23 1.80214 0.00004 0.00000 -0.00021 -0.00017 1.80197 A24 2.00022 0.00007 0.00000 0.00029 0.00029 2.00051 A25 1.76864 -0.00048 0.00000 0.00499 0.00496 1.77360 A26 2.09699 0.00014 0.00000 -0.00287 -0.00291 2.09408 A27 2.10627 0.00019 0.00000 0.00386 0.00389 2.11016 A28 1.79944 0.00058 0.00000 0.00326 0.00331 1.80275 A29 1.50725 -0.00091 0.00000 -0.00890 -0.00892 1.49833 A30 2.00134 0.00000 0.00000 -0.00077 -0.00077 2.00058 D1 -0.00462 0.00019 0.00000 0.00312 0.00312 -0.00150 D2 -2.92931 0.00060 0.00000 0.01502 0.01504 -2.91427 D3 2.90387 0.00011 0.00000 0.00612 0.00609 2.90995 D4 -0.02083 0.00053 0.00000 0.01802 0.01801 -0.00281 D5 -1.02741 0.00013 0.00000 -0.00343 -0.00338 -1.03079 D6 0.59092 0.00020 0.00000 -0.00612 -0.00609 0.58483 D7 -2.99650 -0.00011 0.00000 -0.00206 -0.00202 -2.99852 D8 1.87994 0.00005 0.00000 -0.00062 -0.00060 1.87934 D9 -2.78492 0.00012 0.00000 -0.00331 -0.00331 -2.78823 D10 -0.08915 -0.00019 0.00000 0.00075 0.00076 -0.08839 D11 1.03131 -0.00058 0.00000 -0.00407 -0.00412 1.02719 D12 2.99597 -0.00013 0.00000 0.00223 0.00219 2.99816 D13 -0.58313 0.00074 0.00000 0.00260 0.00257 -0.58055 D14 -1.89189 -0.00015 0.00000 0.00786 0.00783 -1.88405 D15 0.07278 0.00030 0.00000 0.01416 0.01414 0.08692 D16 2.77686 0.00118 0.00000 0.01452 0.01453 2.79139 D17 -0.01945 -0.00015 0.00000 0.00573 0.00573 -0.01373 D18 2.67042 -0.00004 0.00000 0.00140 0.00139 2.67180 D19 -1.81191 0.00014 0.00000 0.00782 0.00784 -1.80406 D20 -2.69746 0.00034 0.00000 0.00251 0.00252 -2.69493 D21 -0.00758 0.00044 0.00000 -0.00182 -0.00182 -0.00941 D22 1.79328 0.00062 0.00000 0.00460 0.00464 1.79791 D23 1.76552 0.00052 0.00000 0.00842 0.00839 1.77392 D24 -1.82779 0.00063 0.00000 0.00409 0.00405 -1.82374 D25 -0.02693 0.00081 0.00000 0.01051 0.01051 -0.01642 D26 3.03577 -0.00014 0.00000 -0.00412 -0.00412 3.03165 D27 0.92429 0.00003 0.00000 -0.00006 -0.00007 0.92421 D28 -1.07252 -0.00003 0.00000 -0.00060 -0.00061 -1.07313 D29 -1.24344 0.00034 0.00000 0.00113 0.00116 -1.24229 D30 2.92826 0.00051 0.00000 0.00519 0.00520 2.93346 D31 0.93145 0.00045 0.00000 0.00465 0.00467 0.93611 D32 0.90548 -0.00004 0.00000 -0.00616 -0.00611 0.89938 D33 -1.20600 0.00013 0.00000 -0.00209 -0.00206 -1.20806 D34 3.08038 0.00007 0.00000 -0.00264 -0.00260 3.07777 D35 -0.86428 0.00017 0.00000 -0.00523 -0.00528 -0.86956 D36 -3.04472 -0.00002 0.00000 -0.00550 -0.00555 -3.05026 D37 1.24019 0.00017 0.00000 -0.00281 -0.00284 1.23734 D38 -2.99833 0.00028 0.00000 -0.00266 -0.00266 -3.00099 D39 1.10442 0.00009 0.00000 -0.00293 -0.00293 1.10149 D40 -0.89386 0.00028 0.00000 -0.00024 -0.00023 -0.89409 D41 1.27045 0.00033 0.00000 0.00108 0.00106 1.27151 D42 -0.90999 0.00014 0.00000 0.00080 0.00079 -0.90920 D43 -2.90826 0.00032 0.00000 0.00350 0.00349 -2.90477 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.034906 0.001800 NO RMS Displacement 0.010506 0.001200 NO Predicted change in Energy=-1.415040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286523 0.821594 -0.114648 2 6 0 -0.762626 2.132675 -0.114153 3 1 0 -0.934484 0.043590 -0.474393 4 1 0 -1.758606 2.312895 -0.475095 5 6 0 1.959614 1.646464 -1.610497 6 1 0 2.942140 1.421109 -1.240762 7 1 0 1.573259 0.949898 -2.326276 8 6 0 1.502618 2.945988 -1.599656 9 1 0 2.126435 3.728101 -1.209369 10 1 0 0.768022 3.262128 -2.311696 11 6 0 1.041747 0.544745 0.071232 12 1 0 1.645740 1.155555 0.710662 13 1 0 1.404583 -0.457394 -0.063768 14 6 0 0.077460 3.198212 0.075455 15 1 0 -0.286997 4.199744 -0.059069 16 1 0 0.933546 3.116868 0.713588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394851 0.000000 3 H 1.074505 2.126872 0.000000 4 H 2.126248 1.074586 2.414316 0.000000 5 C 2.821897 3.144207 3.497962 3.944417 0.000000 6 H 3.471572 3.937114 4.184865 4.845466 1.073707 7 H 2.892498 3.427654 3.246481 4.047957 1.070894 8 C 3.149496 2.828344 3.953428 3.507282 1.377579 9 H 3.933010 3.477292 4.846137 4.199466 2.126486 10 H 3.448955 2.906500 4.078381 3.264659 2.126486 11 C 1.369488 2.410737 2.110534 3.356606 2.210085 12 H 2.127512 2.726777 3.049325 3.786163 2.393175 13 H 2.120905 3.377543 2.427104 4.224862 2.669579 14 C 2.411832 1.370060 3.358274 2.111404 2.965275 15 H 3.378607 2.121799 4.226742 2.428767 3.738104 16 H 2.728155 2.128566 3.787595 3.050742 2.935348 6 7 8 9 10 6 H 0.000000 7 H 1.809480 0.000000 8 C 2.127507 2.125404 0.000000 9 H 2.447156 3.044979 1.073859 0.000000 10 H 3.043525 2.448475 1.070784 1.810399 0.000000 11 C 2.469986 2.488914 2.961458 3.598644 3.624561 12 H 2.357801 3.044756 2.926380 3.245855 3.787174 13 H 2.697808 2.669806 3.735180 4.399073 4.392407 14 C 3.618966 3.613951 2.213751 2.475855 2.485851 15 H 4.420921 4.377474 2.673581 2.714828 2.658292 16 H 3.275596 3.787580 2.388334 2.344004 3.033289 11 12 13 14 15 11 C 0.000000 12 H 1.070872 0.000000 13 H 1.074318 1.805410 0.000000 14 C 2.823253 2.652440 3.891542 0.000000 15 H 3.891215 3.687146 4.954836 1.074240 0.000000 16 H 2.653327 2.086619 3.688023 1.070848 1.805366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292775 0.699111 -0.290118 2 6 0 1.293584 -0.695732 -0.294588 3 1 0 1.828686 1.212156 -1.067385 4 1 0 1.829275 -1.202144 -1.076456 5 6 0 -1.528589 0.689173 -0.236159 6 1 0 -2.035994 1.233456 0.537885 7 1 0 -1.416411 1.215322 -1.162116 8 6 0 -1.533875 -0.688344 -0.224247 9 1 0 -2.035264 -1.213528 0.566932 10 1 0 -1.434604 -1.232992 -1.140807 11 6 0 0.427386 1.409620 0.498412 12 1 0 0.126610 1.038178 1.456708 13 1 0 0.354085 2.475784 0.388510 14 6 0 0.431345 -1.413622 0.491695 15 1 0 0.358877 -2.479031 0.374888 16 1 0 0.128987 -1.048434 1.451868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432679 3.6197920 2.3536335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4831399722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.000666 0.000124 0.016614 Ang= 1.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603189837 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0018 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 -0.000332859 0.000284335 0.000232120 2 6 0.000082049 0.000146481 0.000460944 3 1 0.000049444 0.000150019 -0.000237972 4 1 0.000169938 0.000057437 -0.000110502 5 6 -0.000628801 0.001856670 0.000104295 6 1 -0.000001354 0.000326657 0.000208106 7 1 -0.000043544 0.000128876 -0.000034740 8 6 0.000769372 -0.001830302 0.000292969 9 1 0.000206278 -0.000168794 -0.000285321 10 1 -0.000083422 -0.000198416 0.000064150 11 6 0.000221429 -0.000708702 -0.000023760 12 1 0.000161162 0.000223335 -0.000446506 13 1 -0.000041997 -0.000065461 0.000132516 14 6 -0.000386197 -0.000060338 -0.000293201 15 1 -0.000130730 0.000013619 0.000107799 16 1 -0.000010769 -0.000155417 -0.000170897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856670 RMS 0.000457298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170627 RMS 0.000268143 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06739 0.00293 0.01435 0.01626 0.02291 Eigenvalues --- 0.02410 0.02615 0.03630 0.03875 0.04047 Eigenvalues --- 0.04357 0.04754 0.05336 0.05362 0.05864 Eigenvalues --- 0.06113 0.06627 0.06862 0.07850 0.08526 Eigenvalues --- 0.08764 0.10586 0.10660 0.11335 0.15019 Eigenvalues --- 0.18605 0.23043 0.24849 0.28393 0.29172 Eigenvalues --- 0.29341 0.30087 0.30364 0.30405 0.33986 Eigenvalues --- 0.34924 0.38039 0.40257 0.40673 0.41058 Eigenvalues --- 0.41744 1.18997 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R3 1 -0.61588 -0.59951 -0.17049 0.16291 0.14336 D13 R5 R1 D6 D16 1 -0.13543 0.13466 -0.13441 0.13308 -0.11793 RFO step: Lambda0=1.248154558D-07 Lambda=-3.73911008D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00809619 RMS(Int)= 0.00003962 Iteration 2 RMS(Cart)= 0.00004632 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.00010 0.00000 -0.00027 -0.00027 2.63561 R2 2.03052 -0.00006 0.00000 0.00001 0.00001 2.03053 R3 2.58796 0.00035 0.00000 0.00161 0.00161 2.58957 R4 2.03067 -0.00011 0.00000 -0.00029 -0.00029 2.03038 R5 2.58904 -0.00046 0.00000 -0.00235 -0.00235 2.58668 R6 2.02901 0.00000 0.00000 0.00011 0.00011 2.02912 R7 2.02370 -0.00004 0.00000 -0.00034 -0.00034 2.02336 R8 2.60325 -0.00217 0.00000 -0.00155 -0.00155 2.60170 R9 4.17645 -0.00008 0.00000 0.00558 0.00558 4.18204 R10 2.02930 -0.00011 0.00000 -0.00045 -0.00045 2.02885 R11 2.02349 -0.00004 0.00000 0.00000 0.00000 2.02349 R12 4.18338 0.00009 0.00000 -0.00711 -0.00711 4.17627 R13 2.02366 -0.00005 0.00000 -0.00015 -0.00015 2.02350 R14 2.03017 0.00003 0.00000 -0.00020 -0.00020 2.02997 R15 2.03002 0.00004 0.00000 0.00015 0.00015 2.03017 R16 2.02361 -0.00010 0.00000 -0.00014 -0.00014 2.02347 A1 2.06560 -0.00007 0.00000 -0.00155 -0.00156 2.06404 A2 2.11884 -0.00002 0.00000 0.00072 0.00072 2.11957 A3 2.07596 0.00006 0.00000 0.00057 0.00057 2.07653 A4 2.06449 0.00007 0.00000 -0.00023 -0.00024 2.06425 A5 2.11973 -0.00002 0.00000 0.00021 0.00021 2.11994 A6 2.07644 -0.00007 0.00000 -0.00088 -0.00089 2.07556 A7 2.00841 0.00018 0.00000 0.00242 0.00242 2.01083 A8 2.09307 -0.00014 0.00000 -0.00143 -0.00144 2.09163 A9 1.58418 -0.00005 0.00000 -0.00187 -0.00185 1.58232 A10 2.09344 -0.00009 0.00000 0.00029 0.00030 2.09374 A11 1.60532 -0.00010 0.00000 0.00057 0.00058 1.60591 A12 1.90338 0.00027 0.00000 -0.00120 -0.00124 1.90215 A13 2.09117 -0.00015 0.00000 -0.00192 -0.00194 2.08923 A14 2.09539 -0.00005 0.00000 -0.00087 -0.00087 2.09453 A15 1.90392 0.00021 0.00000 0.00225 0.00221 1.90613 A16 2.00995 0.00012 0.00000 -0.00019 -0.00020 2.00975 A17 1.58678 0.00014 0.00000 0.00322 0.00324 1.59002 A18 1.59868 -0.00015 0.00000 0.00139 0.00141 1.60009 A19 1.77088 -0.00012 0.00000 0.00106 0.00103 1.77192 A20 2.10922 -0.00001 0.00000 0.00082 0.00081 2.11003 A21 2.09334 0.00008 0.00000 0.00168 0.00167 2.09502 A22 1.50654 -0.00035 0.00000 -0.00885 -0.00885 1.49769 A23 1.80197 0.00023 0.00000 0.00187 0.00188 1.80385 A24 2.00051 0.00003 0.00000 -0.00025 -0.00025 2.00026 A25 1.77360 0.00001 0.00000 0.00009 0.00007 1.77367 A26 2.09408 -0.00006 0.00000 0.00048 0.00048 2.09456 A27 2.11016 -0.00003 0.00000 -0.00068 -0.00068 2.10949 A28 1.80275 0.00020 0.00000 0.00193 0.00195 1.80470 A29 1.49833 -0.00019 0.00000 0.00009 0.00008 1.49842 A30 2.00058 0.00008 0.00000 -0.00075 -0.00075 1.99983 D1 -0.00150 -0.00003 0.00000 0.00157 0.00157 0.00006 D2 -2.91427 0.00013 0.00000 0.00623 0.00624 -2.90803 D3 2.90995 -0.00015 0.00000 0.00034 0.00033 2.91028 D4 -0.00281 0.00000 0.00000 0.00500 0.00500 0.00219 D5 -1.03079 0.00026 0.00000 0.00155 0.00158 -1.02921 D6 0.58483 -0.00024 0.00000 -0.00812 -0.00812 0.57671 D7 -2.99852 0.00002 0.00000 -0.00229 -0.00228 -3.00080 D8 1.87934 0.00012 0.00000 0.00005 0.00006 1.87939 D9 -2.78823 -0.00038 0.00000 -0.00963 -0.00963 -2.79786 D10 -0.08839 -0.00012 0.00000 -0.00380 -0.00380 -0.09219 D11 1.02719 -0.00025 0.00000 -0.00097 -0.00099 1.02620 D12 2.99816 -0.00002 0.00000 0.00173 0.00171 2.99987 D13 -0.58055 -0.00003 0.00000 -0.00097 -0.00098 -0.58153 D14 -1.88405 -0.00011 0.00000 0.00364 0.00363 -1.88042 D15 0.08692 0.00012 0.00000 0.00634 0.00633 0.09325 D16 2.79139 0.00011 0.00000 0.00364 0.00364 2.79503 D17 -0.01373 0.00013 0.00000 0.02336 0.02336 0.00963 D18 2.67180 -0.00004 0.00000 0.01593 0.01594 2.68774 D19 -1.80406 -0.00011 0.00000 0.01877 0.01878 -1.78528 D20 -2.69493 0.00020 0.00000 0.01959 0.01958 -2.67535 D21 -0.00941 0.00004 0.00000 0.01216 0.01216 0.00275 D22 1.79791 -0.00004 0.00000 0.01500 0.01500 1.81291 D23 1.77392 0.00019 0.00000 0.01955 0.01954 1.79346 D24 -1.82374 0.00002 0.00000 0.01211 0.01212 -1.81162 D25 -0.01642 -0.00006 0.00000 0.01496 0.01496 -0.00146 D26 3.03165 -0.00023 0.00000 -0.01742 -0.01742 3.01424 D27 0.92421 -0.00015 0.00000 -0.01656 -0.01656 0.90766 D28 -1.07313 -0.00010 0.00000 -0.01434 -0.01434 -1.08747 D29 -1.24229 -0.00006 0.00000 -0.01507 -0.01506 -1.25735 D30 2.93346 0.00003 0.00000 -0.01420 -0.01420 2.91926 D31 0.93611 0.00007 0.00000 -0.01199 -0.01198 0.92413 D32 0.89938 -0.00013 0.00000 -0.01482 -0.01481 0.88457 D33 -1.20806 -0.00004 0.00000 -0.01395 -0.01395 -1.22201 D34 3.07777 0.00000 0.00000 -0.01174 -0.01173 3.06604 D35 -0.86956 0.00001 0.00000 -0.01257 -0.01257 -0.88213 D36 -3.05026 -0.00001 0.00000 -0.01394 -0.01395 -3.06421 D37 1.23734 -0.00006 0.00000 -0.01324 -0.01325 1.22410 D38 -3.00099 0.00006 0.00000 -0.01236 -0.01236 -3.01335 D39 1.10149 0.00005 0.00000 -0.01374 -0.01374 1.08775 D40 -0.89409 0.00000 0.00000 -0.01304 -0.01304 -0.90712 D41 1.27151 -0.00006 0.00000 -0.01234 -0.01234 1.25917 D42 -0.90920 -0.00007 0.00000 -0.01372 -0.01372 -0.92292 D43 -2.90477 -0.00012 0.00000 -0.01302 -0.01302 -2.91779 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.032104 0.001800 NO RMS Displacement 0.008096 0.001200 NO Predicted change in Energy=-1.874022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289263 0.822833 -0.115544 2 6 0 -0.762058 2.134950 -0.110948 3 1 0 -0.939811 0.048903 -0.479396 4 1 0 -1.757470 2.318494 -0.471325 5 6 0 1.964360 1.648870 -1.607470 6 1 0 2.944449 1.432894 -1.225700 7 1 0 1.590248 0.948694 -2.325955 8 6 0 1.496678 2.943745 -1.601142 9 1 0 2.118970 3.732297 -1.222197 10 1 0 0.757367 3.249580 -2.312805 11 6 0 1.038887 0.540940 0.069888 12 1 0 1.647025 1.151476 0.705505 13 1 0 1.399809 -0.461671 -0.065895 14 6 0 0.080505 3.197323 0.076417 15 1 0 -0.282227 4.200192 -0.053357 16 1 0 0.938461 3.112653 0.711478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394707 0.000000 3 H 1.074510 2.125781 0.000000 4 H 2.125844 1.074433 2.412400 0.000000 5 C 2.826128 3.147889 3.502379 3.948575 0.000000 6 H 3.472969 3.933669 4.190451 4.843698 1.073764 7 H 2.904190 3.441919 3.258927 4.064876 1.070714 8 C 3.145609 2.824308 3.946506 3.500986 1.376760 9 H 3.935638 3.476595 4.845131 4.193976 2.124384 10 H 3.436931 2.898142 4.060312 3.253056 2.125230 11 C 1.370339 2.411840 2.111649 3.357413 2.213039 12 H 2.128693 2.727177 3.051455 3.786482 2.387039 13 H 2.122588 3.379074 2.430122 4.226358 2.673865 14 C 2.410763 1.368815 3.355968 2.109624 2.963459 15 H 3.377938 2.121032 4.224586 2.427309 3.737868 16 H 2.726636 2.126982 3.785849 3.049222 2.927909 6 7 8 9 10 6 H 0.000000 7 H 1.810765 0.000000 8 C 2.125952 2.124698 0.000000 9 H 2.443089 3.040769 1.073621 0.000000 10 H 3.043924 2.447027 1.070785 1.810085 0.000000 11 C 2.470890 2.492053 2.962328 3.608438 3.618454 12 H 2.343514 3.038765 2.924971 3.255673 3.782027 13 H 2.705630 2.670818 3.736740 4.409489 4.385740 14 C 3.607062 3.620366 2.209989 2.475467 2.483799 15 H 4.409508 4.386696 2.671853 2.711246 2.662616 16 H 3.255494 3.785967 2.385026 2.348757 3.032794 11 12 13 14 15 11 C 0.000000 12 H 1.070791 0.000000 13 H 1.074212 1.805108 0.000000 14 C 2.823988 2.652401 3.892178 0.000000 15 H 3.892384 3.686808 4.956043 1.074319 0.000000 16 H 2.652439 2.085262 3.686861 1.070776 1.804935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292215 0.699645 -0.291967 2 6 0 1.295220 -0.695058 -0.290934 3 1 0 1.825888 1.208986 -1.073205 4 1 0 1.831040 -1.203408 -1.071244 5 6 0 -1.533225 0.685357 -0.231288 6 1 0 -2.036086 1.219028 0.553120 7 1 0 -1.432023 1.219154 -1.153918 8 6 0 -1.528414 -0.691393 -0.229333 9 1 0 -2.035720 -1.224061 0.552694 10 1 0 -1.420976 -1.227844 -1.149799 11 6 0 0.426477 1.413186 0.494918 12 1 0 0.120975 1.042914 1.452081 13 1 0 0.352230 2.478983 0.383137 14 6 0 0.431997 -1.410797 0.494062 15 1 0 0.362593 -2.477049 0.382485 16 1 0 0.126470 -1.042341 1.451900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447949 3.6205939 2.3536398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5158207636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000337 0.000136 -0.000949 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603200215 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0018 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 0.000815014 -0.000304202 0.000376713 2 6 -0.000457731 -0.000438018 -0.000248599 3 1 0.000135035 -0.000044436 0.000040826 4 1 -0.000030177 -0.000023254 -0.000038793 5 6 -0.000507475 0.001455372 0.000201366 6 1 0.000108155 0.000252030 -0.000333300 7 1 -0.000199862 -0.000238016 0.000245444 8 6 0.000937869 -0.001246129 -0.000483382 9 1 -0.000111300 0.000110523 0.000301691 10 1 0.000088581 -0.000118418 -0.000127594 11 6 -0.000800002 -0.000141155 -0.000312564 12 1 -0.000165351 0.000048814 -0.000015025 13 1 -0.000140905 -0.000101745 -0.000034354 14 6 0.000380411 0.000895025 0.000519978 15 1 -0.000070231 -0.000033750 -0.000060981 16 1 0.000017968 -0.000072639 -0.000031427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455372 RMS 0.000433431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327788 RMS 0.000225607 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07188 0.00186 0.01420 0.01621 0.02340 Eigenvalues --- 0.02400 0.02634 0.03628 0.03826 0.04115 Eigenvalues --- 0.04359 0.04775 0.05338 0.05389 0.05869 Eigenvalues --- 0.06115 0.06615 0.06905 0.07810 0.08546 Eigenvalues --- 0.08776 0.10502 0.10663 0.11279 0.15019 Eigenvalues --- 0.18593 0.23044 0.24841 0.28393 0.29172 Eigenvalues --- 0.29341 0.30088 0.30367 0.30406 0.34055 Eigenvalues --- 0.35097 0.37977 0.40257 0.40668 0.41060 Eigenvalues --- 0.41740 1.18817 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R3 1 -0.61448 -0.59934 -0.16802 0.15721 0.15277 D6 D13 R1 R5 D9 1 0.13921 -0.13690 -0.13662 0.12531 0.11995 RFO step: Lambda0=2.797626429D-06 Lambda=-2.38693442D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00457729 RMS(Int)= 0.00001375 Iteration 2 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 0.00020 0.00000 -0.00072 -0.00072 2.63489 R2 2.03053 -0.00006 0.00000 0.00000 0.00000 2.03053 R3 2.58957 -0.00096 0.00000 -0.00184 -0.00184 2.58773 R4 2.03038 0.00004 0.00000 -0.00009 -0.00009 2.03030 R5 2.58668 0.00082 0.00000 0.00442 0.00442 2.59110 R6 2.02912 -0.00007 0.00000 -0.00005 -0.00005 2.02907 R7 2.02336 0.00006 0.00000 0.00027 0.00027 2.02363 R8 2.60170 -0.00133 0.00000 -0.00177 -0.00177 2.59993 R9 4.18204 0.00021 0.00000 -0.00423 -0.00423 4.17781 R10 2.02885 0.00012 0.00000 0.00030 0.00030 2.02915 R11 2.02349 -0.00001 0.00000 -0.00010 -0.00010 2.02339 R12 4.17627 0.00029 0.00000 -0.00353 -0.00353 4.17275 R13 2.02350 -0.00007 0.00000 -0.00004 -0.00004 2.02346 R14 2.02997 0.00005 0.00000 0.00021 0.00021 2.03018 R15 2.03017 0.00000 0.00000 -0.00011 -0.00011 2.03006 R16 2.02347 0.00000 0.00000 0.00000 0.00000 2.02348 A1 2.06404 0.00010 0.00000 0.00109 0.00109 2.06514 A2 2.11957 0.00002 0.00000 0.00224 0.00223 2.12180 A3 2.07653 -0.00014 0.00000 -0.00308 -0.00308 2.07346 A4 2.06425 -0.00001 0.00000 0.00000 0.00000 2.06425 A5 2.11994 -0.00004 0.00000 -0.00064 -0.00065 2.11928 A6 2.07556 0.00005 0.00000 0.00102 0.00102 2.07658 A7 2.01083 0.00003 0.00000 -0.00134 -0.00132 2.00951 A8 2.09163 -0.00021 0.00000 -0.00155 -0.00158 2.09006 A9 1.58232 0.00016 0.00000 0.00616 0.00618 1.58850 A10 2.09374 0.00013 0.00000 0.00148 0.00148 2.09522 A11 1.60591 -0.00041 0.00000 -0.00682 -0.00682 1.59909 A12 1.90215 0.00034 0.00000 0.00353 0.00352 1.90566 A13 2.08923 0.00014 0.00000 -0.00058 -0.00058 2.08865 A14 2.09453 -0.00014 0.00000 -0.00090 -0.00090 2.09363 A15 1.90613 -0.00002 0.00000 -0.00139 -0.00141 1.90473 A16 2.00975 0.00003 0.00000 0.00123 0.00123 2.01099 A17 1.59002 -0.00016 0.00000 -0.00315 -0.00316 1.58686 A18 1.60009 0.00012 0.00000 0.00543 0.00544 1.60553 A19 1.77192 0.00004 0.00000 0.00176 0.00175 1.77366 A20 2.11003 -0.00006 0.00000 0.00067 0.00067 2.11071 A21 2.09502 -0.00009 0.00000 -0.00268 -0.00268 2.09233 A22 1.49769 -0.00008 0.00000 -0.00029 -0.00029 1.49740 A23 1.80385 0.00013 0.00000 0.00135 0.00136 1.80521 A24 2.00026 0.00011 0.00000 0.00096 0.00096 2.00122 A25 1.77367 -0.00022 0.00000 -0.00121 -0.00121 1.77246 A26 2.09456 0.00001 0.00000 0.00016 0.00017 2.09473 A27 2.10949 -0.00002 0.00000 -0.00272 -0.00272 2.10676 A28 1.80470 0.00011 0.00000 0.00235 0.00236 1.80706 A29 1.49842 0.00004 0.00000 0.00018 0.00018 1.49859 A30 1.99983 0.00004 0.00000 0.00198 0.00198 2.00181 D1 0.00006 0.00003 0.00000 -0.00108 -0.00108 -0.00101 D2 -2.90803 0.00006 0.00000 -0.00305 -0.00305 -2.91108 D3 2.91028 -0.00007 0.00000 -0.00026 -0.00027 2.91002 D4 0.00219 -0.00003 0.00000 -0.00223 -0.00224 -0.00004 D5 -1.02921 0.00019 0.00000 0.00569 0.00569 -1.02352 D6 0.57671 0.00010 0.00000 0.00657 0.00657 0.58328 D7 -3.00080 0.00004 0.00000 0.00400 0.00401 -2.99679 D8 1.87939 0.00012 0.00000 0.00705 0.00705 1.88645 D9 -2.79786 0.00003 0.00000 0.00793 0.00792 -2.78994 D10 -0.09219 -0.00003 0.00000 0.00536 0.00537 -0.08682 D11 1.02620 -0.00006 0.00000 0.00145 0.00145 1.02764 D12 2.99987 -0.00008 0.00000 0.00360 0.00360 3.00347 D13 -0.58153 0.00003 0.00000 0.00259 0.00259 -0.57895 D14 -1.88042 -0.00002 0.00000 -0.00040 -0.00040 -1.88083 D15 0.09325 -0.00003 0.00000 0.00175 0.00175 0.09500 D16 2.79503 0.00007 0.00000 0.00074 0.00074 2.79577 D17 0.00963 -0.00027 0.00000 -0.00537 -0.00537 0.00426 D18 2.68774 -0.00019 0.00000 -0.00566 -0.00565 2.68209 D19 -1.78528 -0.00013 0.00000 -0.00022 -0.00022 -1.78550 D20 -2.67535 -0.00018 0.00000 -0.00153 -0.00153 -2.67689 D21 0.00275 -0.00010 0.00000 -0.00181 -0.00181 0.00094 D22 1.81291 -0.00003 0.00000 0.00362 0.00362 1.81654 D23 1.79346 0.00005 0.00000 0.00391 0.00391 1.79737 D24 -1.81162 0.00013 0.00000 0.00363 0.00363 -1.80799 D25 -0.00146 0.00019 0.00000 0.00906 0.00907 0.00761 D26 3.01424 -0.00005 0.00000 -0.00827 -0.00826 3.00598 D27 0.90766 0.00002 0.00000 -0.00897 -0.00895 0.89870 D28 -1.08747 -0.00007 0.00000 -0.00992 -0.00991 -1.09738 D29 -1.25735 -0.00002 0.00000 -0.00954 -0.00954 -1.26688 D30 2.91926 0.00005 0.00000 -0.01023 -0.01023 2.90903 D31 0.92413 -0.00005 0.00000 -0.01119 -0.01119 0.91294 D32 0.88457 0.00003 0.00000 -0.00995 -0.00995 0.87462 D33 -1.22201 0.00010 0.00000 -0.01064 -0.01065 -1.23266 D34 3.06604 0.00001 0.00000 -0.01160 -0.01160 3.05444 D35 -0.88213 0.00007 0.00000 -0.00656 -0.00656 -0.88869 D36 -3.06421 0.00010 0.00000 -0.00720 -0.00720 -3.07141 D37 1.22410 0.00005 0.00000 -0.00935 -0.00935 1.21475 D38 -3.01335 -0.00001 0.00000 -0.00426 -0.00426 -3.01761 D39 1.08775 0.00002 0.00000 -0.00490 -0.00490 1.08285 D40 -0.90712 -0.00003 0.00000 -0.00705 -0.00705 -0.91418 D41 1.25917 -0.00004 0.00000 -0.00555 -0.00554 1.25362 D42 -0.92292 -0.00001 0.00000 -0.00619 -0.00619 -0.92910 D43 -2.91779 -0.00006 0.00000 -0.00834 -0.00834 -2.92613 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.016975 0.001800 NO RMS Displacement 0.004576 0.001200 NO Predicted change in Energy=-1.055045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289488 0.823893 -0.115469 2 6 0 -0.762011 2.135703 -0.111439 3 1 0 -0.940306 0.048704 -0.476143 4 1 0 -1.758016 2.318953 -0.470186 5 6 0 1.965498 1.651286 -1.603141 6 1 0 2.947309 1.441877 -1.222212 7 1 0 1.595177 0.945838 -2.318641 8 6 0 1.494405 2.943944 -1.602772 9 1 0 2.113963 3.735363 -1.224870 10 1 0 0.756340 3.244225 -2.318008 11 6 0 1.037469 0.539295 0.067153 12 1 0 1.647563 1.145017 0.705457 13 1 0 1.393798 -0.464499 -0.072847 14 6 0 0.082792 3.199316 0.075898 15 1 0 -0.279857 4.202532 -0.050914 16 1 0 0.941294 3.110724 0.709689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394324 0.000000 3 H 1.074508 2.126115 0.000000 4 H 2.125465 1.074387 2.413030 0.000000 5 C 2.825369 3.146290 3.504581 3.948914 0.000000 6 H 3.476153 3.933734 4.196558 4.845089 1.073738 7 H 2.901861 3.441490 3.260111 4.067694 1.070857 8 C 3.144672 2.822896 3.947091 3.500230 1.375825 9 H 3.934973 3.474172 4.845679 4.191419 2.123325 10 H 3.435541 2.898820 4.059856 3.254622 2.123806 11 C 1.369365 2.412165 2.108896 3.357179 2.210801 12 H 2.128194 2.730353 3.048794 3.789226 2.384747 13 H 2.120194 3.377877 2.423648 4.223673 2.673047 14 C 2.412021 1.371152 3.358248 2.112302 2.959755 15 H 3.379269 2.123185 4.227446 2.430764 3.736292 16 H 2.724942 2.127478 3.784519 3.050456 2.920297 6 7 8 9 10 6 H 0.000000 7 H 1.810103 0.000000 8 C 2.124138 2.124864 0.000000 9 H 2.440195 3.040875 1.073782 0.000000 10 H 3.041311 2.446677 1.070733 1.810885 0.000000 11 C 2.474793 2.483611 2.963069 3.611512 3.617274 12 H 2.343795 3.031103 2.930447 3.263984 3.787122 13 H 2.714535 2.659547 3.737415 4.414140 4.381978 14 C 3.602657 3.619294 2.208122 2.470831 2.487262 15 H 4.405423 4.389122 2.672136 2.706805 2.670537 16 H 3.246750 3.779560 2.383532 2.346880 3.036277 11 12 13 14 15 11 C 0.000000 12 H 1.070769 0.000000 13 H 1.074324 1.805739 0.000000 14 C 2.826162 2.658006 3.894149 0.000000 15 H 3.894688 3.692620 4.958102 1.074262 0.000000 16 H 2.652235 2.088741 3.687728 1.070778 1.806037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296232 0.692228 -0.290688 2 6 0 1.291391 -0.702088 -0.290185 3 1 0 1.835547 1.199879 -1.069145 4 1 0 1.826577 -1.213134 -1.069104 5 6 0 -1.528437 0.692120 -0.227788 6 1 0 -2.032801 1.222799 0.557647 7 1 0 -1.423483 1.231698 -1.146795 8 6 0 -1.530868 -0.683692 -0.233123 9 1 0 -2.040878 -1.217358 0.546683 10 1 0 -1.426860 -1.214955 -1.156925 11 6 0 0.433846 1.412429 0.492104 12 1 0 0.126922 1.048872 1.451359 13 1 0 0.367011 2.478177 0.374262 14 6 0 0.421605 -1.413705 0.495391 15 1 0 0.348077 -2.479875 0.386238 16 1 0 0.117272 -1.039847 1.451517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443822 3.6243145 2.3539535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5425899020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000025 0.000319 0.002697 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603202127 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0018 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 -0.000613353 -0.000093218 0.000000759 2 6 0.000627577 0.000763066 0.000341394 3 1 -0.000120975 0.000176807 -0.000181108 4 1 -0.000010659 0.000111719 0.000008195 5 6 -0.000017360 -0.000330404 -0.000042815 6 1 0.000046018 0.000039567 -0.000046950 7 1 -0.000044087 0.000128496 -0.000025863 8 6 0.000263706 -0.000035607 0.000058071 9 1 -0.000093995 0.000097754 -0.000075818 10 1 -0.000084571 0.000089883 0.000053524 11 6 0.000690622 -0.000029999 -0.000030070 12 1 -0.000091449 0.000063673 0.000032220 13 1 0.000085660 0.000020409 0.000128205 14 6 -0.000565050 -0.001119884 -0.000203628 15 1 -0.000005091 -0.000036683 -0.000117913 16 1 -0.000066995 0.000154421 0.000101796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119884 RMS 0.000288925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079320 RMS 0.000155663 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07230 -0.00202 0.01525 0.01762 0.02345 Eigenvalues --- 0.02356 0.02622 0.03629 0.03842 0.04107 Eigenvalues --- 0.04385 0.04778 0.05347 0.05404 0.05893 Eigenvalues --- 0.06132 0.06609 0.06891 0.07893 0.08543 Eigenvalues --- 0.08837 0.10441 0.10646 0.11285 0.15019 Eigenvalues --- 0.18596 0.23060 0.24850 0.28395 0.29172 Eigenvalues --- 0.29345 0.30088 0.30371 0.30406 0.34063 Eigenvalues --- 0.35710 0.38053 0.40257 0.40671 0.41070 Eigenvalues --- 0.41742 1.18882 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R3 1 -0.61264 -0.59866 -0.16596 0.15751 0.15300 D6 D13 R1 D9 R5 1 0.14093 -0.13792 -0.13707 0.12610 0.12540 RFO step: Lambda0=6.315517609D-09 Lambda=-2.01777303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08643391 RMS(Int)= 0.00395104 Iteration 2 RMS(Cart)= 0.00492043 RMS(Int)= 0.00126289 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00126288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 -0.00006 0.00000 -0.00028 0.00011 2.63500 R2 2.03053 0.00001 0.00000 -0.00019 -0.00019 2.03034 R3 2.58773 0.00066 0.00000 0.01835 0.01849 2.60621 R4 2.03030 0.00003 0.00000 0.00157 0.00157 2.03186 R5 2.59110 -0.00108 0.00000 -0.03191 -0.03163 2.55947 R6 2.02907 0.00002 0.00000 0.00095 0.00095 2.03002 R7 2.02363 -0.00005 0.00000 -0.00195 -0.00195 2.02168 R8 2.59993 0.00006 0.00000 -0.01086 -0.01124 2.58869 R9 4.17781 0.00002 0.00000 0.04121 0.04089 4.21870 R10 2.02915 -0.00001 0.00000 0.00041 0.00041 2.02957 R11 2.02339 0.00005 0.00000 0.00230 0.00230 2.02569 R12 4.17275 0.00003 0.00000 -0.04787 -0.04782 4.12493 R13 2.02346 0.00000 0.00000 0.00060 0.00060 2.02406 R14 2.03018 -0.00001 0.00000 0.00039 0.00039 2.03057 R15 2.03006 -0.00002 0.00000 0.00040 0.00040 2.03046 R16 2.02348 -0.00001 0.00000 0.00089 0.00089 2.02437 A1 2.06514 -0.00012 0.00000 -0.02232 -0.02251 2.04262 A2 2.12180 -0.00019 0.00000 -0.00138 -0.00154 2.12026 A3 2.07346 0.00030 0.00000 0.02466 0.02476 2.09822 A4 2.06425 0.00003 0.00000 0.00960 0.00942 2.07367 A5 2.11928 0.00014 0.00000 0.00589 0.00574 2.12503 A6 2.07658 -0.00018 0.00000 -0.01430 -0.01421 2.06237 A7 2.00951 0.00004 0.00000 0.00929 0.00952 2.01903 A8 2.09006 0.00000 0.00000 -0.02074 -0.02088 2.06918 A9 1.58850 0.00006 0.00000 0.06555 0.06796 1.65646 A10 2.09522 -0.00005 0.00000 0.00344 0.00372 2.09894 A11 1.59909 0.00012 0.00000 -0.03635 -0.03399 1.56510 A12 1.90566 -0.00013 0.00000 -0.00786 -0.01345 1.89221 A13 2.08865 0.00004 0.00000 0.00139 0.00145 2.09010 A14 2.09363 0.00006 0.00000 -0.00354 -0.00312 2.09051 A15 1.90473 0.00001 0.00000 0.01083 0.00529 1.91002 A16 2.01099 -0.00008 0.00000 -0.00970 -0.00995 2.00104 A17 1.58686 0.00004 0.00000 -0.01729 -0.01490 1.57197 A18 1.60553 -0.00012 0.00000 0.03134 0.03343 1.63896 A19 1.77366 -0.00004 0.00000 0.02162 0.01864 1.79231 A20 2.11071 -0.00010 0.00000 -0.00875 -0.00847 2.10224 A21 2.09233 0.00010 0.00000 -0.01163 -0.01176 2.08058 A22 1.49740 0.00010 0.00000 -0.00078 -0.00072 1.49668 A23 1.80521 -0.00003 0.00000 0.00775 0.01014 1.81536 A24 2.00122 -0.00002 0.00000 0.00831 0.00806 2.00928 A25 1.77246 0.00017 0.00000 -0.00845 -0.01069 1.76176 A26 2.09473 -0.00013 0.00000 0.00092 0.00076 2.09549 A27 2.10676 0.00012 0.00000 0.00910 0.00940 2.11617 A28 1.80706 -0.00012 0.00000 -0.02013 -0.01824 1.78881 A29 1.49859 0.00002 0.00000 0.03601 0.03568 1.53427 A30 2.00181 -0.00002 0.00000 -0.01228 -0.01216 1.98965 D1 -0.00101 -0.00002 0.00000 0.02741 0.02749 0.02648 D2 -2.91108 0.00004 0.00000 0.02345 0.02457 -2.88651 D3 2.91002 -0.00004 0.00000 0.03533 0.03416 2.94418 D4 -0.00004 0.00003 0.00000 0.03137 0.03123 0.03119 D5 -1.02352 -0.00006 0.00000 0.02598 0.02842 -0.99510 D6 0.58328 0.00001 0.00000 0.03619 0.03677 0.62005 D7 -2.99679 -0.00005 0.00000 0.00638 0.00816 -2.98863 D8 1.88645 -0.00013 0.00000 0.02790 0.02913 1.91558 D9 -2.78994 -0.00006 0.00000 0.03811 0.03748 -2.75246 D10 -0.08682 -0.00011 0.00000 0.00830 0.00887 -0.07795 D11 1.02764 0.00001 0.00000 0.00621 0.00387 1.03152 D12 3.00347 -0.00007 0.00000 -0.02451 -0.02598 2.97749 D13 -0.57895 -0.00014 0.00000 -0.03343 -0.03419 -0.61314 D14 -1.88083 0.00005 0.00000 -0.00089 -0.00207 -1.88289 D15 0.09500 -0.00003 0.00000 -0.03160 -0.03192 0.06308 D16 2.79577 -0.00010 0.00000 -0.04052 -0.04013 2.75564 D17 0.00426 -0.00002 0.00000 0.09464 0.09476 0.09902 D18 2.68209 0.00002 0.00000 0.06336 0.06484 2.74693 D19 -1.78550 -0.00009 0.00000 0.10839 0.10916 -1.67634 D20 -2.67689 0.00001 0.00000 0.11192 0.11056 -2.56633 D21 0.00094 0.00005 0.00000 0.08064 0.08064 0.08158 D22 1.81654 -0.00006 0.00000 0.12567 0.12496 1.94150 D23 1.79737 -0.00004 0.00000 0.16128 0.16028 1.95764 D24 -1.80799 0.00000 0.00000 0.13000 0.13036 -1.67763 D25 0.00761 -0.00011 0.00000 0.17503 0.17468 0.18228 D26 3.00598 -0.00006 0.00000 -0.16454 -0.16394 2.84204 D27 0.89870 0.00003 0.00000 -0.15624 -0.15589 0.74281 D28 -1.09738 0.00002 0.00000 -0.16482 -0.16433 -1.26171 D29 -1.26688 -0.00001 0.00000 -0.15384 -0.15400 -1.42088 D30 2.90903 0.00007 0.00000 -0.14554 -0.14595 2.76308 D31 0.91294 0.00007 0.00000 -0.15412 -0.15439 0.75855 D32 0.87462 -0.00005 0.00000 -0.16781 -0.16700 0.70762 D33 -1.23266 0.00004 0.00000 -0.15951 -0.15895 -1.39161 D34 3.05444 0.00003 0.00000 -0.16808 -0.16739 2.88705 D35 -0.88869 -0.00009 0.00000 -0.15179 -0.15227 -1.04095 D36 -3.07141 0.00003 0.00000 -0.14069 -0.14129 3.07049 D37 1.21475 0.00005 0.00000 -0.13579 -0.13615 1.07860 D38 -3.01761 -0.00015 0.00000 -0.14860 -0.14883 3.11674 D39 1.08285 -0.00004 0.00000 -0.13750 -0.13785 0.94500 D40 -0.91418 -0.00002 0.00000 -0.13260 -0.13272 -1.04689 D41 1.25362 -0.00007 0.00000 -0.13916 -0.13907 1.11455 D42 -0.92910 0.00004 0.00000 -0.12806 -0.12809 -1.05719 D43 -2.92613 0.00006 0.00000 -0.12317 -0.12296 -3.04908 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.322775 0.001800 NO RMS Displacement 0.086376 0.001200 NO Predicted change in Energy=-6.056131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313046 0.834288 -0.131204 2 6 0 -0.745556 2.159211 -0.088565 3 1 0 -1.006414 0.106200 -0.509995 4 1 0 -1.746473 2.388101 -0.407727 5 6 0 2.025343 1.680386 -1.564652 6 1 0 3.006395 1.599199 -1.134614 7 1 0 1.765982 0.922834 -2.274142 8 6 0 1.439117 2.916784 -1.629584 9 1 0 1.997185 3.787190 -1.339017 10 1 0 0.664011 3.101450 -2.346647 11 6 0 1.014855 0.504229 0.041387 12 1 0 1.627825 1.058535 0.722742 13 1 0 1.331487 -0.506777 -0.138135 14 6 0 0.119645 3.186140 0.088302 15 1 0 -0.215897 4.199640 -0.033031 16 1 0 0.981470 3.084761 0.716437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 H 1.074409 2.111990 0.000000 4 H 2.132020 1.075216 2.401086 0.000000 5 C 2.870317 3.175845 3.575180 4.008233 0.000000 6 H 3.551142 3.935095 4.326873 4.872421 1.074238 7 H 2.987036 3.551507 3.386043 4.238850 1.069827 8 C 3.106768 2.778751 3.890178 3.452597 1.369874 9 H 3.938986 3.425869 4.822714 4.103623 2.119039 10 H 3.317054 2.823762 3.890389 3.174698 2.117584 11 C 1.379148 2.419691 2.132599 3.372775 2.232441 12 H 2.132250 2.739096 3.060359 3.798894 2.403517 13 H 2.122026 3.379950 2.445363 4.234009 2.701865 14 C 2.401377 1.354415 3.333467 2.089332 2.937897 15 H 3.368185 2.108785 4.196268 2.400986 3.703466 16 H 2.731097 2.118323 3.785187 3.031626 2.874944 6 7 8 9 10 6 H 0.000000 7 H 1.815109 0.000000 8 C 2.106510 2.120880 0.000000 9 H 2.418179 3.021995 1.074000 0.000000 10 H 3.035218 2.442533 1.071947 1.806354 0.000000 11 C 2.558939 2.470040 2.965226 3.694363 3.545611 12 H 2.375404 3.003135 3.003688 3.439889 3.810983 13 H 2.869395 2.606742 3.735877 4.508151 4.282798 14 C 3.513863 3.662530 2.182818 2.433856 2.496495 15 H 4.284734 4.437103 2.633207 2.602585 2.707966 16 H 3.119872 3.772658 2.396137 2.397910 3.079536 11 12 13 14 15 11 C 0.000000 12 H 1.071089 0.000000 13 H 1.074531 1.810836 0.000000 14 C 2.827764 2.683995 3.893260 0.000000 15 H 3.895684 3.719819 4.955382 1.074473 0.000000 16 H 2.667573 2.126830 3.708362 1.071249 1.799541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292350 0.695689 -0.311030 2 6 0 1.297585 -0.697591 -0.255817 3 1 0 1.835974 1.154545 -1.116186 4 1 0 1.856794 -1.243361 -0.994403 5 6 0 -1.573949 0.655903 -0.164507 6 1 0 -2.097471 1.056142 0.683858 7 1 0 -1.546539 1.283269 -1.030642 8 6 0 -1.480890 -0.704623 -0.294364 9 1 0 -2.003782 -1.342693 0.393333 10 1 0 -1.305005 -1.136486 -1.259574 11 6 0 0.421459 1.443508 0.453408 12 1 0 0.153376 1.123914 1.439928 13 1 0 0.348302 2.501590 0.280989 14 6 0 0.426330 -1.383420 0.521995 15 1 0 0.350473 -2.451473 0.432550 16 1 0 0.110567 -1.002243 1.472033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4613965 3.6243744 2.3556125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7261725597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002631 0.001111 -0.008194 Ang= 0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601685779 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004537705 0.000893458 0.001676736 2 6 -0.010835691 -0.012168866 -0.001948704 3 1 0.002603859 -0.002326725 -0.000059888 4 1 0.000240466 -0.002255247 -0.001572995 5 6 0.000812177 -0.005281144 0.001247745 6 1 -0.000366584 -0.002626138 0.000493551 7 1 -0.000427409 -0.001007488 0.000342159 8 6 -0.002205228 0.008424871 -0.001607807 9 1 -0.000343567 -0.000096498 0.001312566 10 1 0.000251358 0.000073468 0.000372059 11 6 -0.008926123 0.000784167 -0.001719470 12 1 0.000680927 0.000591662 -0.001197663 13 1 0.001118243 0.000544067 0.000417518 14 6 0.012534222 0.015099047 0.002618333 15 1 -0.000966403 0.000125191 0.000969438 16 1 0.001292048 -0.000773824 -0.001343579 ------------------------------------------------------------------- Cartesian Forces: Max 0.015099047 RMS 0.004372284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018102630 RMS 0.002516504 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07234 0.00093 0.01555 0.01761 0.02360 Eigenvalues --- 0.02360 0.02637 0.03627 0.03841 0.04134 Eigenvalues --- 0.04453 0.04787 0.05360 0.05418 0.05918 Eigenvalues --- 0.06158 0.06616 0.06906 0.07918 0.08580 Eigenvalues --- 0.08877 0.10470 0.10638 0.11290 0.15023 Eigenvalues --- 0.18627 0.23054 0.24877 0.28401 0.29172 Eigenvalues --- 0.29349 0.30087 0.30369 0.30410 0.34100 Eigenvalues --- 0.36291 0.38076 0.40257 0.40669 0.41088 Eigenvalues --- 0.41740 1.18868 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R3 1 0.61004 0.60048 -0.16337 0.16111 -0.15830 D6 D13 R1 D9 D16 1 -0.14278 0.13862 0.13736 -0.12836 0.12492 RFO step: Lambda0=6.536810984D-05 Lambda=-2.54222580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03662937 RMS(Int)= 0.00071848 Iteration 2 RMS(Cart)= 0.00087172 RMS(Int)= 0.00020477 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00025 0.00000 0.00065 0.00058 2.63558 R2 2.03034 -0.00008 0.00000 0.00056 0.00056 2.03089 R3 2.60621 -0.00758 0.00000 -0.02313 -0.02321 2.58300 R4 2.03186 -0.00024 0.00000 -0.00170 -0.00170 2.03016 R5 2.55947 0.01810 0.00000 0.04396 0.04396 2.60344 R6 2.03002 0.00006 0.00000 -0.00002 -0.00002 2.03000 R7 2.02168 0.00059 0.00000 0.00156 0.00156 2.02324 R8 2.58869 0.00785 0.00000 0.00664 0.00670 2.59539 R9 4.21870 -0.00195 0.00000 -0.02125 -0.02134 4.19736 R10 2.02957 0.00010 0.00000 -0.00101 -0.00101 2.02856 R11 2.02569 -0.00042 0.00000 -0.00224 -0.00224 2.02344 R12 4.12493 -0.00111 0.00000 0.02687 0.02702 4.15194 R13 2.02406 -0.00007 0.00000 -0.00075 -0.00075 2.02332 R14 2.03057 -0.00025 0.00000 -0.00060 -0.00060 2.02997 R15 2.03046 0.00031 0.00000 -0.00018 -0.00018 2.03028 R16 2.02437 0.00032 0.00000 -0.00072 -0.00072 2.02365 A1 2.04262 0.00251 0.00000 0.02694 0.02683 2.06945 A2 2.12026 0.00188 0.00000 0.00336 0.00337 2.12362 A3 2.09822 -0.00439 0.00000 -0.03210 -0.03207 2.06615 A4 2.07367 -0.00121 0.00000 -0.01496 -0.01504 2.05862 A5 2.12503 -0.00173 0.00000 -0.00832 -0.00826 2.11676 A6 2.06237 0.00294 0.00000 0.02037 0.02026 2.08264 A7 2.01903 -0.00074 0.00000 -0.00860 -0.00877 2.01025 A8 2.06918 0.00034 0.00000 0.01460 0.01461 2.08379 A9 1.65646 -0.00115 0.00000 -0.04503 -0.04469 1.61177 A10 2.09894 0.00086 0.00000 0.00227 0.00228 2.10121 A11 1.56510 -0.00165 0.00000 0.00668 0.00687 1.57197 A12 1.89221 0.00156 0.00000 0.01696 0.01628 1.90849 A13 2.09010 0.00124 0.00000 0.00345 0.00337 2.09347 A14 2.09051 -0.00068 0.00000 -0.00413 -0.00416 2.08634 A15 1.91002 -0.00208 0.00000 -0.01101 -0.01159 1.89843 A16 2.00104 -0.00005 0.00000 0.00990 0.00987 2.01090 A17 1.57197 -0.00064 0.00000 0.00739 0.00765 1.57962 A18 1.63896 0.00175 0.00000 -0.01363 -0.01354 1.62541 A19 1.79231 0.00167 0.00000 -0.00524 -0.00566 1.78665 A20 2.10224 0.00130 0.00000 0.01148 0.01143 2.11367 A21 2.08058 -0.00073 0.00000 0.01412 0.01391 2.09448 A22 1.49668 -0.00178 0.00000 -0.01519 -0.01524 1.48144 A23 1.81536 -0.00061 0.00000 -0.01305 -0.01249 1.80286 A24 2.00928 -0.00024 0.00000 -0.01140 -0.01172 1.99756 A25 1.76176 -0.00149 0.00000 -0.00036 -0.00068 1.76109 A26 2.09549 0.00103 0.00000 -0.00278 -0.00291 2.09258 A27 2.11617 -0.00101 0.00000 -0.01312 -0.01304 2.10312 A28 1.78881 0.00079 0.00000 0.01811 0.01839 1.80721 A29 1.53427 0.00004 0.00000 -0.01495 -0.01510 1.51917 A30 1.98965 0.00024 0.00000 0.01461 0.01467 2.00432 D1 0.02648 0.00068 0.00000 -0.01380 -0.01356 0.01292 D2 -2.88651 0.00030 0.00000 -0.00166 -0.00137 -2.88788 D3 2.94418 0.00014 0.00000 -0.02682 -0.02696 2.91722 D4 0.03119 -0.00024 0.00000 -0.01467 -0.01477 0.01642 D5 -0.99510 0.00017 0.00000 -0.01156 -0.01103 -1.00613 D6 0.62005 -0.00062 0.00000 -0.02984 -0.02978 0.59027 D7 -2.98863 0.00011 0.00000 0.00144 0.00181 -2.98682 D8 1.91558 0.00051 0.00000 -0.01737 -0.01697 1.89860 D9 -2.75246 -0.00028 0.00000 -0.03565 -0.03573 -2.78819 D10 -0.07795 0.00045 0.00000 -0.00437 -0.00413 -0.08209 D11 1.03152 0.00060 0.00000 0.00645 0.00603 1.03754 D12 2.97749 0.00099 0.00000 0.02734 0.02701 3.00450 D13 -0.61314 0.00172 0.00000 0.02766 0.02739 -0.58574 D14 -1.88289 0.00073 0.00000 0.02294 0.02288 -1.86001 D15 0.06308 0.00112 0.00000 0.04383 0.04386 0.10695 D16 2.75564 0.00185 0.00000 0.04415 0.04425 2.79989 D17 0.09902 -0.00007 0.00000 -0.01922 -0.01919 0.07983 D18 2.74693 0.00109 0.00000 0.00443 0.00457 2.75150 D19 -1.67634 0.00150 0.00000 -0.02285 -0.02269 -1.69903 D20 -2.56633 -0.00093 0.00000 -0.03617 -0.03631 -2.60264 D21 0.08158 0.00023 0.00000 -0.01252 -0.01255 0.06903 D22 1.94150 0.00064 0.00000 -0.03980 -0.03981 1.90168 D23 1.95764 -0.00030 0.00000 -0.05664 -0.05679 1.90086 D24 -1.67763 0.00087 0.00000 -0.03299 -0.03302 -1.71065 D25 0.18228 0.00127 0.00000 -0.06027 -0.06029 0.12199 D26 2.84204 0.00177 0.00000 0.06576 0.06581 2.90785 D27 0.74281 0.00075 0.00000 0.05752 0.05749 0.80031 D28 -1.26171 0.00144 0.00000 0.07336 0.07330 -1.18841 D29 -1.42088 0.00084 0.00000 0.05615 0.05625 -1.36463 D30 2.76308 -0.00019 0.00000 0.04791 0.04793 2.81101 D31 0.75855 0.00051 0.00000 0.06376 0.06374 0.82229 D32 0.70762 0.00143 0.00000 0.06459 0.06494 0.77255 D33 -1.39161 0.00041 0.00000 0.05635 0.05661 -1.33499 D34 2.88705 0.00110 0.00000 0.07220 0.07243 2.95948 D35 -1.04095 0.00188 0.00000 0.05413 0.05385 -0.98710 D36 3.07049 0.00104 0.00000 0.05032 0.05009 3.12058 D37 1.07860 0.00074 0.00000 0.03765 0.03750 1.11609 D38 3.11674 0.00125 0.00000 0.04974 0.04963 -3.11681 D39 0.94500 0.00042 0.00000 0.04593 0.04587 0.99087 D40 -1.04689 0.00012 0.00000 0.03326 0.03328 -1.01362 D41 1.11455 0.00129 0.00000 0.03971 0.03966 1.15421 D42 -1.05719 0.00045 0.00000 0.03590 0.03590 -1.02129 D43 -3.04908 0.00015 0.00000 0.02322 0.02331 -3.02578 Item Value Threshold Converged? Maximum Force 0.018103 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.138880 0.001800 NO RMS Displacement 0.036669 0.001200 NO Predicted change in Energy=-1.343129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305246 0.831087 -0.124284 2 6 0 -0.756938 2.150338 -0.097656 3 1 0 -0.963011 0.070160 -0.502860 4 1 0 -1.753147 2.348646 -0.447511 5 6 0 1.995184 1.669746 -1.575837 6 1 0 2.970693 1.525707 -1.149686 7 1 0 1.693335 0.926077 -2.284452 8 6 0 1.461397 2.934212 -1.625690 9 1 0 2.047186 3.776048 -1.308682 10 1 0 0.693364 3.155282 -2.338278 11 6 0 1.014123 0.520481 0.052110 12 1 0 1.635991 1.098429 0.704520 13 1 0 1.356323 -0.484160 -0.113818 14 6 0 0.114235 3.201099 0.089312 15 1 0 -0.234326 4.211535 -0.019358 16 1 0 0.976766 3.087486 0.713726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394689 0.000000 3 H 1.074702 2.129272 0.000000 4 H 2.122234 1.074317 2.412234 0.000000 5 C 2.846459 3.160722 3.529996 3.972909 0.000000 6 H 3.502245 3.923285 4.243940 4.846126 1.074229 7 H 2.944431 3.504958 3.311018 4.156476 1.070650 8 C 3.130237 2.805416 3.916797 3.473368 1.373422 9 H 3.950889 3.460149 4.841925 4.149895 2.123814 10 H 3.361677 2.851960 3.953519 3.195478 2.117279 11 C 1.366867 2.411540 2.102342 3.354041 2.221149 12 H 2.127625 2.734247 3.044654 3.791632 2.378118 13 H 2.119150 3.377383 2.416182 4.219591 2.680476 14 C 2.416308 1.377679 3.363615 2.121785 2.942063 15 H 3.382819 2.127860 4.232699 2.441411 3.722101 16 H 2.727114 2.131271 3.787753 3.057250 2.879107 6 7 8 9 10 6 H 0.000000 7 H 1.810772 0.000000 8 C 2.118594 2.126116 0.000000 9 H 2.437658 3.033096 1.073467 0.000000 10 H 3.042119 2.443807 1.070760 1.810595 0.000000 11 C 2.506583 2.466853 2.973410 3.676641 3.571977 12 H 2.324236 2.994486 2.971609 3.375159 3.791808 13 H 2.778269 2.610363 3.739260 4.478210 4.316628 14 C 3.535732 3.647470 2.197114 2.453824 2.496134 15 H 4.331681 4.431790 2.662205 2.656559 2.711765 16 H 3.144392 3.764868 2.393998 2.389571 3.065883 11 12 13 14 15 11 C 0.000000 12 H 1.070692 0.000000 13 H 1.074215 1.803464 0.000000 14 C 2.827879 2.667478 3.894250 0.000000 15 H 3.897129 3.703176 4.958694 1.074377 0.000000 16 H 2.651159 2.095473 3.685858 1.070869 1.807662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310113 0.666486 -0.301034 2 6 0 1.281469 -0.727667 -0.275037 3 1 0 1.848285 1.154831 -1.092789 4 1 0 1.811751 -1.256657 -1.045185 5 6 0 -1.533752 0.706495 -0.186316 6 1 0 -2.022639 1.176293 0.646899 7 1 0 -1.459104 1.307957 -1.068906 8 6 0 -1.523222 -0.663924 -0.276476 9 1 0 -2.062857 -1.252328 0.441093 10 1 0 -1.375853 -1.129142 -1.229567 11 6 0 0.466131 1.416210 0.469637 12 1 0 0.160107 1.082711 1.439952 13 1 0 0.410092 2.479401 0.326737 14 6 0 0.384698 -1.410091 0.517490 15 1 0 0.294580 -2.476917 0.427787 16 1 0 0.083013 -1.011200 1.464396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456373 3.6220683 2.3544148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5184082213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.002380 -0.000414 0.015274 Ang= -1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602777062 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0018 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 -0.001628139 0.000513237 -0.000969069 2 6 0.003855043 0.002843532 0.000549599 3 1 -0.001012917 0.000833678 0.000202937 4 1 0.000181768 0.001203210 0.000206754 5 6 0.001375093 -0.003012647 0.000052445 6 1 0.000110616 -0.000368301 -0.000727677 7 1 -0.000616474 0.000125233 0.000171318 8 6 -0.001490476 0.001737196 0.000259140 9 1 -0.000343911 0.000071793 0.001096466 10 1 0.000363764 0.000867361 -0.000474003 11 6 0.004550199 0.000055473 0.000811599 12 1 -0.000427850 0.000322726 0.000368268 13 1 -0.000164428 -0.000137601 0.000161072 14 6 -0.004949925 -0.005363725 -0.001392274 15 1 -0.000005075 -0.000115415 -0.000018454 16 1 0.000202712 0.000424249 -0.000298120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363725 RMS 0.001630414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006503513 RMS 0.000943581 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07214 -0.00599 0.01555 0.01770 0.02337 Eigenvalues --- 0.02394 0.02695 0.03627 0.03823 0.04083 Eigenvalues --- 0.04565 0.04778 0.05387 0.05415 0.05976 Eigenvalues --- 0.06139 0.06627 0.06923 0.07925 0.08550 Eigenvalues --- 0.09350 0.10453 0.10705 0.11283 0.15022 Eigenvalues --- 0.18583 0.23075 0.24849 0.28421 0.29172 Eigenvalues --- 0.29359 0.30088 0.30383 0.30414 0.34101 Eigenvalues --- 0.37429 0.39364 0.40261 0.40683 0.41253 Eigenvalues --- 0.41740 1.19000 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R3 1 0.61080 0.59865 -0.16743 0.15856 -0.15182 D6 D13 R1 R5 D9 1 -0.14215 0.14088 0.13643 -0.13140 -0.12725 RFO step: Lambda0=1.061118000D-06 Lambda=-6.64391373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08020525 RMS(Int)= 0.00359399 Iteration 2 RMS(Cart)= 0.00443942 RMS(Int)= 0.00122732 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00122732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 -0.00048 0.00000 -0.00478 -0.00371 2.63187 R2 2.03089 -0.00004 0.00000 -0.00152 -0.00152 2.02937 R3 2.58300 0.00321 0.00000 0.03074 0.03114 2.61415 R4 2.03016 -0.00001 0.00000 0.00062 0.00062 2.03079 R5 2.60344 -0.00650 0.00000 -0.05973 -0.05902 2.54441 R6 2.03000 -0.00014 0.00000 -0.00327 -0.00327 2.02673 R7 2.02324 -0.00003 0.00000 -0.00010 -0.00010 2.02314 R8 2.59539 0.00283 0.00000 0.01278 0.01171 2.60710 R9 4.19736 -0.00047 0.00000 -0.04117 -0.04153 4.15583 R10 2.02856 0.00019 0.00000 0.00214 0.00214 2.03070 R11 2.02344 0.00023 0.00000 0.00103 0.00103 2.02448 R12 4.15194 -0.00059 0.00000 0.01115 0.01083 4.16277 R13 2.02332 0.00015 0.00000 0.00021 0.00021 2.02353 R14 2.02997 0.00005 0.00000 0.00029 0.00029 2.03026 R15 2.03028 -0.00011 0.00000 -0.00070 -0.00070 2.02958 R16 2.02365 -0.00006 0.00000 -0.00083 -0.00083 2.02282 A1 2.06945 -0.00119 0.00000 -0.02589 -0.02553 2.04392 A2 2.12362 -0.00004 0.00000 -0.00404 -0.00497 2.11866 A3 2.06615 0.00130 0.00000 0.02996 0.03040 2.09655 A4 2.05862 0.00093 0.00000 0.02356 0.02369 2.08231 A5 2.11676 0.00061 0.00000 0.00179 0.00124 2.11800 A6 2.08264 -0.00148 0.00000 -0.02449 -0.02418 2.05845 A7 2.01025 -0.00010 0.00000 0.00081 0.00104 2.01129 A8 2.08379 0.00059 0.00000 0.01317 0.01346 2.09725 A9 1.61177 -0.00015 0.00000 -0.03952 -0.03699 1.57478 A10 2.10121 -0.00040 0.00000 -0.01374 -0.01363 2.08759 A11 1.57197 0.00099 0.00000 0.04603 0.04865 1.62061 A12 1.90849 -0.00101 0.00000 -0.00681 -0.01274 1.89575 A13 2.09347 -0.00007 0.00000 -0.00397 -0.00345 2.09002 A14 2.08634 0.00037 0.00000 0.00967 0.01008 2.09643 A15 1.89843 0.00024 0.00000 0.01601 0.01002 1.90845 A16 2.01090 -0.00020 0.00000 0.00188 0.00141 2.01231 A17 1.57962 -0.00006 0.00000 -0.00085 0.00161 1.58123 A18 1.62541 -0.00046 0.00000 -0.03346 -0.03096 1.59445 A19 1.78665 -0.00067 0.00000 -0.02340 -0.02598 1.76066 A20 2.11367 -0.00044 0.00000 -0.00992 -0.01005 2.10362 A21 2.09448 0.00023 0.00000 -0.00742 -0.00666 2.08782 A22 1.48144 0.00070 0.00000 0.03013 0.03047 1.51191 A23 1.80286 0.00016 0.00000 0.01120 0.01249 1.81536 A24 1.99756 0.00014 0.00000 0.01151 0.01103 2.00859 A25 1.76109 0.00077 0.00000 0.02256 0.02045 1.78153 A26 2.09258 -0.00025 0.00000 0.01372 0.01393 2.10651 A27 2.10312 0.00030 0.00000 0.00587 0.00584 2.10896 A28 1.80721 -0.00028 0.00000 0.00432 0.00534 1.81255 A29 1.51917 -0.00049 0.00000 -0.05311 -0.05302 1.46615 A30 2.00432 -0.00006 0.00000 -0.01051 -0.01081 1.99351 D1 0.01292 -0.00039 0.00000 -0.03626 -0.03632 -0.02341 D2 -2.88788 -0.00046 0.00000 -0.03701 -0.03661 -2.92449 D3 2.91722 0.00015 0.00000 -0.03212 -0.03277 2.88445 D4 0.01642 0.00007 0.00000 -0.03287 -0.03306 -0.01664 D5 -1.00613 -0.00048 0.00000 -0.02622 -0.02496 -1.03109 D6 0.59027 -0.00016 0.00000 -0.00690 -0.00679 0.58348 D7 -2.98682 -0.00031 0.00000 -0.01967 -0.01886 -3.00568 D8 1.89860 -0.00028 0.00000 -0.02939 -0.02878 1.86982 D9 -2.78819 0.00004 0.00000 -0.01008 -0.01061 -2.79879 D10 -0.08209 -0.00011 0.00000 -0.02285 -0.02269 -0.10477 D11 1.03754 0.00020 0.00000 -0.00397 -0.00547 1.03208 D12 3.00450 0.00029 0.00000 0.02342 0.02268 3.02718 D13 -0.58574 0.00024 0.00000 0.04396 0.04374 -0.54201 D14 -1.86001 -0.00021 0.00000 -0.01127 -0.01217 -1.87218 D15 0.10695 -0.00012 0.00000 0.01612 0.01598 0.12293 D16 2.79989 -0.00016 0.00000 0.03666 0.03703 2.83692 D17 0.07983 -0.00042 0.00000 -0.12457 -0.12452 -0.04469 D18 2.75150 -0.00024 0.00000 -0.10595 -0.10445 2.64705 D19 -1.69903 -0.00047 0.00000 -0.13222 -0.13152 -1.83055 D20 -2.60264 -0.00061 0.00000 -0.12545 -0.12697 -2.72961 D21 0.06903 -0.00043 0.00000 -0.10684 -0.10690 -0.03786 D22 1.90168 -0.00066 0.00000 -0.13311 -0.13396 1.76772 D23 1.90086 -0.00099 0.00000 -0.17204 -0.17272 1.72813 D24 -1.71065 -0.00081 0.00000 -0.15343 -0.15265 -1.86331 D25 0.12199 -0.00103 0.00000 -0.17970 -0.17972 -0.05772 D26 2.90785 -0.00003 0.00000 0.15020 0.15024 3.05810 D27 0.80031 0.00030 0.00000 0.15489 0.15548 0.95579 D28 -1.18841 0.00000 0.00000 0.13639 0.13666 -1.05175 D29 -1.36463 -0.00008 0.00000 0.15231 0.15164 -1.21299 D30 2.81101 0.00024 0.00000 0.15700 0.15688 2.96789 D31 0.82229 -0.00006 0.00000 0.13850 0.13806 0.96035 D32 0.77255 -0.00033 0.00000 0.15509 0.15430 0.92685 D33 -1.33499 -0.00001 0.00000 0.15978 0.15954 -1.17546 D34 2.95948 -0.00031 0.00000 0.14128 0.14071 3.10019 D35 -0.98710 -0.00016 0.00000 0.14048 0.14101 -0.84609 D36 3.12058 -0.00010 0.00000 0.11400 0.11419 -3.04842 D37 1.11609 0.00009 0.00000 0.13741 0.13750 1.25359 D38 -3.11681 -0.00011 0.00000 0.14154 0.14180 -2.97501 D39 0.99087 -0.00005 0.00000 0.11506 0.11497 1.10584 D40 -1.01362 0.00014 0.00000 0.13847 0.13829 -0.87533 D41 1.15421 0.00010 0.00000 0.14090 0.14122 1.29543 D42 -1.02129 0.00016 0.00000 0.11442 0.11439 -0.90690 D43 -3.02578 0.00036 0.00000 0.13783 0.13770 -2.88807 Item Value Threshold Converged? Maximum Force 0.006504 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.283476 0.001800 NO RMS Displacement 0.080191 0.001200 NO Predicted change in Energy=-3.330358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279163 0.825529 -0.109693 2 6 0 -0.759587 2.132691 -0.123955 3 1 0 -0.939756 0.057477 -0.466025 4 1 0 -1.746021 2.326469 -0.503773 5 6 0 1.949148 1.639422 -1.616511 6 1 0 2.932605 1.399313 -1.262377 7 1 0 1.543326 0.956989 -2.334688 8 6 0 1.500815 2.943815 -1.586477 9 1 0 2.124729 3.712622 -1.168832 10 1 0 0.776397 3.279805 -2.300638 11 6 0 1.064033 0.553553 0.078721 12 1 0 1.662279 1.178558 0.709667 13 1 0 1.424028 -0.451746 -0.039785 14 6 0 0.061663 3.182991 0.064024 15 1 0 -0.298353 4.188140 -0.052379 16 1 0 0.929785 3.096544 0.684276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392725 0.000000 3 H 1.073899 2.110921 0.000000 4 H 2.135367 1.074646 2.408281 0.000000 5 C 2.810391 3.131818 3.488830 3.919757 0.000000 6 H 3.460255 3.932700 4.174911 4.829559 1.072498 7 H 2.879124 3.401914 3.235231 4.005936 1.070600 8 C 3.136296 2.811816 3.942429 3.477831 1.379618 9 H 3.903304 3.450685 4.821316 4.164904 2.128240 10 H 3.455130 2.900528 4.085877 3.240395 2.129375 11 C 1.383346 2.420814 2.134950 3.373267 2.199170 12 H 2.136627 2.733263 3.067516 3.795608 2.388680 13 H 2.130065 3.384460 2.455292 4.240633 2.671104 14 C 2.388298 1.346446 3.324549 2.079361 2.961318 15 H 3.363155 2.107779 4.200581 2.401107 3.740821 16 H 2.692481 2.106236 3.748908 3.027278 2.907908 6 7 8 9 10 6 H 0.000000 7 H 1.809862 0.000000 8 C 2.130857 2.123465 0.000000 9 H 2.452104 3.048075 1.074598 0.000000 10 H 3.043596 2.446388 1.071307 1.812820 0.000000 11 C 2.450594 2.493396 2.945677 3.558255 3.629950 12 H 2.356145 3.054724 2.900772 3.188118 3.776501 13 H 2.682714 2.695430 3.732021 4.371234 4.410823 14 C 3.630862 3.592246 2.202843 2.461033 2.472215 15 H 4.436299 4.363606 2.671855 2.709965 2.652326 16 H 3.268232 3.750770 2.346427 2.289421 2.994466 11 12 13 14 15 11 C 0.000000 12 H 1.070804 0.000000 13 H 1.074368 1.810065 0.000000 14 C 2.814054 2.645104 3.883056 0.000000 15 H 3.883749 3.671835 4.949272 1.074005 0.000000 16 H 2.617541 2.053256 3.654983 1.070431 1.800713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266714 0.732975 -0.288465 2 6 0 1.306886 -0.659159 -0.293959 3 1 0 1.796198 1.240901 -1.072631 4 1 0 1.836774 -1.167030 -1.078911 5 6 0 -1.541974 0.641127 -0.254819 6 1 0 -2.071620 1.191343 0.498167 7 1 0 -1.435170 1.141293 -1.195357 8 6 0 -1.502514 -0.737109 -0.207342 9 1 0 -1.969469 -1.256098 0.609581 10 1 0 -1.400592 -1.303396 -1.111017 11 6 0 0.367827 1.424751 0.503430 12 1 0 0.074647 1.038584 1.458177 13 1 0 0.273834 2.489427 0.394356 14 6 0 0.484967 -1.386808 0.485716 15 1 0 0.450808 -2.456679 0.397984 16 1 0 0.153151 -1.013007 1.432285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4610187 3.6522151 2.3723852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1192001801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.002854 -0.000893 -0.024867 Ang= 2.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724197. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602007193 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0016 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 0.007231908 -0.003113451 0.001163157 2 6 -0.012571714 -0.013404452 -0.003608641 3 1 0.002739659 -0.002801235 0.000019345 4 1 -0.001286951 -0.003535798 0.001057293 5 6 -0.002787943 0.003301610 0.000855972 6 1 0.000826011 0.000444227 0.000305020 7 1 0.000524466 -0.000228000 -0.000451925 8 6 0.002356891 -0.001690069 -0.001066827 9 1 0.000453347 -0.000394142 -0.001845737 10 1 0.000356347 -0.000359776 0.000271656 11 6 -0.014540217 0.001759746 -0.003045445 12 1 0.000131724 -0.000609900 0.000080344 13 1 0.000367131 0.000350883 -0.000047906 14 6 0.017304548 0.019439133 0.005463785 15 1 -0.000027782 0.000131662 -0.001250627 16 1 -0.001077425 0.000709562 0.002100535 ------------------------------------------------------------------- Cartesian Forces: Max 0.019439133 RMS 0.005436311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024546701 RMS 0.003233311 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07193 0.00195 0.01004 0.01678 0.02257 Eigenvalues --- 0.02359 0.02700 0.03631 0.03774 0.04088 Eigenvalues --- 0.04568 0.04785 0.05407 0.05471 0.05978 Eigenvalues --- 0.06160 0.06618 0.06848 0.07932 0.08521 Eigenvalues --- 0.09500 0.10434 0.10707 0.11281 0.15023 Eigenvalues --- 0.18556 0.23076 0.24842 0.28461 0.29172 Eigenvalues --- 0.29374 0.30088 0.30402 0.30421 0.34064 Eigenvalues --- 0.37727 0.40250 0.40651 0.40901 0.41740 Eigenvalues --- 0.45519 1.19211 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R3 1 0.61219 0.59795 -0.16640 0.16044 -0.14743 D6 D13 R1 R5 D9 1 -0.14117 0.14026 0.13642 -0.13363 -0.12451 RFO step: Lambda0=2.702893932D-06 Lambda=-2.50019922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01811765 RMS(Int)= 0.00017573 Iteration 2 RMS(Cart)= 0.00017723 RMS(Int)= 0.00008041 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00168 0.00000 0.00244 0.00249 2.63435 R2 2.02937 0.00031 0.00000 0.00126 0.00126 2.03064 R3 2.61415 -0.01177 0.00000 -0.02797 -0.02798 2.58616 R4 2.03079 0.00017 0.00000 -0.00038 -0.00038 2.03041 R5 2.54441 0.02455 0.00000 0.05181 0.05187 2.59628 R6 2.02673 0.00076 0.00000 0.00304 0.00304 2.02977 R7 2.02314 0.00025 0.00000 0.00064 0.00064 2.02378 R8 2.60710 -0.00266 0.00000 -0.00284 -0.00289 2.60421 R9 4.15583 0.00133 0.00000 0.01246 0.01252 4.16835 R10 2.03070 -0.00074 0.00000 -0.00227 -0.00227 2.02842 R11 2.02448 -0.00053 0.00000 -0.00101 -0.00101 2.02346 R12 4.16277 0.00169 0.00000 0.02665 0.02656 4.18933 R13 2.02353 -0.00024 0.00000 0.00020 0.00020 2.02373 R14 2.03026 -0.00020 0.00000 0.00010 0.00010 2.03036 R15 2.02958 0.00027 0.00000 0.00022 0.00022 2.02979 R16 2.02282 0.00029 0.00000 0.00069 0.00069 2.02351 A1 2.04392 0.00351 0.00000 0.02126 0.02127 2.06519 A2 2.11866 0.00024 0.00000 0.00273 0.00262 2.12127 A3 2.09655 -0.00387 0.00000 -0.01934 -0.01946 2.07709 A4 2.08231 -0.00296 0.00000 -0.01532 -0.01545 2.06686 A5 2.11800 -0.00142 0.00000 0.00209 0.00207 2.12007 A6 2.05845 0.00432 0.00000 0.01739 0.01736 2.07582 A7 2.01129 0.00020 0.00000 -0.00008 -0.00007 2.01122 A8 2.09725 -0.00188 0.00000 -0.00849 -0.00849 2.08877 A9 1.57478 0.00098 0.00000 0.00559 0.00562 1.58041 A10 2.08759 0.00123 0.00000 0.00589 0.00586 2.09345 A11 1.62061 -0.00299 0.00000 -0.00902 -0.00902 1.61159 A12 1.89575 0.00287 0.00000 0.00896 0.00897 1.90472 A13 2.09002 0.00076 0.00000 -0.00328 -0.00329 2.08673 A14 2.09643 -0.00099 0.00000 0.00297 0.00299 2.09941 A15 1.90845 -0.00093 0.00000 -0.00419 -0.00434 1.90411 A16 2.01231 -0.00002 0.00000 -0.00172 -0.00173 2.01059 A17 1.58123 -0.00048 0.00000 -0.00218 -0.00213 1.57910 A18 1.59445 0.00206 0.00000 0.01112 0.01117 1.60562 A19 1.76066 0.00259 0.00000 0.01129 0.01120 1.77186 A20 2.10362 0.00131 0.00000 0.00701 0.00699 2.11061 A21 2.08782 -0.00147 0.00000 0.00160 0.00168 2.08950 A22 1.51191 -0.00147 0.00000 -0.00829 -0.00821 1.50370 A23 1.81536 -0.00047 0.00000 -0.00853 -0.00861 1.80675 A24 2.00859 -0.00008 0.00000 -0.00661 -0.00669 2.00191 A25 1.78153 -0.00312 0.00000 -0.00797 -0.00791 1.77362 A26 2.10651 0.00125 0.00000 -0.00783 -0.00790 2.09861 A27 2.10896 -0.00091 0.00000 -0.00269 -0.00269 2.10628 A28 1.81255 0.00060 0.00000 -0.00204 -0.00210 1.81045 A29 1.46615 0.00248 0.00000 0.02498 0.02490 1.49104 A30 1.99351 -0.00030 0.00000 0.00573 0.00569 1.99920 D1 -0.02341 0.00134 0.00000 0.00784 0.00748 -0.01593 D2 -2.92449 0.00106 0.00000 -0.01462 -0.01482 -2.93931 D3 2.88445 0.00026 0.00000 0.02755 0.02749 2.91194 D4 -0.01664 -0.00002 0.00000 0.00508 0.00519 -0.01145 D5 -1.03109 0.00096 0.00000 0.00405 0.00400 -1.02709 D6 0.58348 0.00106 0.00000 0.00254 0.00260 0.58608 D7 -3.00568 0.00040 0.00000 0.00596 0.00602 -2.99967 D8 1.86982 0.00084 0.00000 0.02979 0.02953 1.89936 D9 -2.79879 0.00094 0.00000 0.02828 0.02813 -2.77066 D10 -0.10477 0.00028 0.00000 0.03170 0.03155 -0.07322 D11 1.03208 -0.00039 0.00000 -0.00636 -0.00638 1.02569 D12 3.02718 -0.00133 0.00000 -0.01884 -0.01874 3.00845 D13 -0.54201 -0.00127 0.00000 -0.03060 -0.03054 -0.57255 D14 -1.87218 0.00029 0.00000 -0.02420 -0.02442 -1.89660 D15 0.12293 -0.00065 0.00000 -0.03669 -0.03677 0.08615 D16 2.83692 -0.00059 0.00000 -0.04845 -0.04858 2.78834 D17 -0.04469 0.00024 0.00000 0.00860 0.00860 -0.03609 D18 2.64705 -0.00038 0.00000 0.00305 0.00308 2.65013 D19 -1.83055 0.00109 0.00000 0.01569 0.01569 -1.81486 D20 -2.72961 0.00130 0.00000 0.01524 0.01523 -2.71438 D21 -0.03786 0.00068 0.00000 0.00969 0.00971 -0.02816 D22 1.76772 0.00215 0.00000 0.02233 0.02231 1.79003 D23 1.72813 0.00249 0.00000 0.01758 0.01753 1.74567 D24 -1.86331 0.00187 0.00000 0.01202 0.01201 -1.85130 D25 -0.05772 0.00334 0.00000 0.02466 0.02462 -0.03310 D26 3.05810 0.00104 0.00000 -0.01980 -0.01981 3.03829 D27 0.95579 -0.00013 0.00000 -0.02589 -0.02585 0.92994 D28 -1.05175 0.00034 0.00000 -0.01658 -0.01661 -1.06836 D29 -1.21299 0.00120 0.00000 -0.01982 -0.01984 -1.23283 D30 2.96789 0.00003 0.00000 -0.02590 -0.02588 2.94201 D31 0.96035 0.00051 0.00000 -0.01659 -0.01664 0.94371 D32 0.92685 0.00205 0.00000 -0.01483 -0.01492 0.91193 D33 -1.17546 0.00088 0.00000 -0.02092 -0.02096 -1.19641 D34 3.10019 0.00135 0.00000 -0.01160 -0.01172 3.08847 D35 -0.84609 0.00115 0.00000 -0.00593 -0.00590 -0.85199 D36 -3.04842 0.00092 0.00000 0.00744 0.00744 -3.04098 D37 1.25359 0.00067 0.00000 -0.00405 -0.00407 1.24953 D38 -2.97501 0.00075 0.00000 -0.00048 -0.00046 -2.97548 D39 1.10584 0.00051 0.00000 0.01289 0.01288 1.11872 D40 -0.87533 0.00027 0.00000 0.00140 0.00137 -0.87396 D41 1.29543 0.00073 0.00000 0.00105 0.00107 1.29650 D42 -0.90690 0.00050 0.00000 0.01443 0.01442 -0.89249 D43 -2.88807 0.00026 0.00000 0.00293 0.00291 -2.88516 Item Value Threshold Converged? Maximum Force 0.024547 0.000450 NO RMS Force 0.003233 0.000300 NO Maximum Displacement 0.053623 0.001800 NO RMS Displacement 0.018106 0.001200 NO Predicted change in Energy=-1.278114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283583 0.820117 -0.112972 2 6 0 -0.765241 2.128289 -0.119392 3 1 0 -0.935185 0.035193 -0.450617 4 1 0 -1.763667 2.303895 -0.475397 5 6 0 1.954790 1.643941 -1.614702 6 1 0 2.937481 1.413482 -1.247402 7 1 0 1.562495 0.953657 -2.333394 8 6 0 1.508644 2.947712 -1.598340 9 1 0 2.134954 3.716626 -1.187628 10 1 0 0.789559 3.281490 -2.318102 11 6 0 1.045069 0.547344 0.069169 12 1 0 1.651319 1.161929 0.702886 13 1 0 1.405448 -0.456451 -0.060824 14 6 0 0.071255 3.201557 0.070228 15 1 0 -0.295498 4.202783 -0.059280 16 1 0 0.928088 3.120609 0.707321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394040 0.000000 3 H 1.074567 2.125944 0.000000 4 H 2.126874 1.074444 2.415368 0.000000 5 C 2.818544 3.141514 3.506439 3.944676 0.000000 6 H 3.466161 3.936179 4.187134 4.846609 1.074106 7 H 2.890694 3.420515 3.259883 4.042110 1.070936 8 C 3.153578 2.833601 3.971440 3.519022 1.378090 9 H 3.923515 3.474921 4.849937 4.207414 2.123882 10 H 3.474563 2.929437 4.123189 3.297001 2.129344 11 C 1.368538 2.410843 2.110422 3.357234 2.205797 12 H 2.127512 2.729424 3.047968 3.788742 2.386555 13 H 2.117822 3.375826 2.423266 4.223111 2.669823 14 C 2.414690 1.373895 3.363043 2.114342 2.968646 15 H 3.383113 2.127862 4.234519 2.436072 3.745771 16 H 2.726407 2.129676 3.785816 3.051457 2.937083 6 7 8 9 10 6 H 0.000000 7 H 1.811465 0.000000 8 C 2.125698 2.125902 0.000000 9 H 2.439691 3.045404 1.073396 0.000000 10 H 3.041287 2.452850 1.070771 1.810360 0.000000 11 C 2.462677 2.491010 2.959266 3.579349 3.638668 12 H 2.349705 3.044711 2.916336 3.214720 3.789663 13 H 2.692905 2.679112 3.736699 4.383655 4.409855 14 C 3.626101 3.613066 2.216899 2.471103 2.495289 15 H 4.432154 4.379561 2.683065 2.723346 2.669907 16 H 3.282207 3.787361 2.383907 2.324348 3.032863 11 12 13 14 15 11 C 0.000000 12 H 1.070912 0.000000 13 H 1.074418 1.806338 0.000000 14 C 2.827218 2.656491 3.895929 0.000000 15 H 3.895620 3.690229 4.960008 1.074120 0.000000 16 H 2.653793 2.087945 3.689618 1.070796 1.804422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293829 0.699242 -0.285448 2 6 0 1.293780 -0.694736 -0.298645 3 1 0 1.848044 1.216340 -1.047125 4 1 0 1.835131 -1.198797 -1.077934 5 6 0 -1.524380 0.692327 -0.242586 6 1 0 -2.031426 1.242560 0.528031 7 1 0 -1.409402 1.210065 -1.172979 8 6 0 -1.538693 -0.685491 -0.219245 9 1 0 -2.028531 -1.196399 0.587731 10 1 0 -1.461164 -1.241876 -1.130824 11 6 0 0.425546 1.407745 0.500048 12 1 0 0.117504 1.034353 1.455318 13 1 0 0.359218 2.474694 0.392375 14 6 0 0.430418 -1.419439 0.486847 15 1 0 0.360911 -2.485276 0.373305 16 1 0 0.126718 -1.053552 1.446272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4403924 3.6180106 2.3504833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4049249026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.003776 -0.000048 0.016738 Ang= -1.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603083995 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0019 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 -0.002547083 0.000641398 0.000777520 2 6 0.001845195 0.003539020 0.001768923 3 1 0.000425181 0.000280583 -0.001154448 4 1 0.000128434 -0.000045681 -0.000201341 5 6 -0.000432057 0.001944639 0.000306934 6 1 -0.000396291 -0.000068310 0.000045932 7 1 0.000275901 0.000176481 -0.000213451 8 6 0.000663778 -0.001718328 0.001028829 9 1 0.000669865 0.000350464 -0.000970299 10 1 -0.000612945 -0.000481747 0.000473457 11 6 0.001541595 -0.000739623 -0.000196870 12 1 0.000064034 0.000097999 -0.000379843 13 1 0.000318819 0.000056320 0.000297620 14 6 -0.001358793 -0.003711329 -0.001304224 15 1 -0.000424875 -0.000185405 -0.000429553 16 1 -0.000160757 -0.000136480 0.000150815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003711329 RMS 0.001122598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004036670 RMS 0.000597492 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07181 0.00200 0.00955 0.01793 0.02146 Eigenvalues --- 0.02394 0.02755 0.03668 0.03813 0.04086 Eigenvalues --- 0.04568 0.04778 0.05394 0.05531 0.05968 Eigenvalues --- 0.06168 0.06614 0.06918 0.07928 0.08518 Eigenvalues --- 0.09409 0.10430 0.10617 0.11260 0.15025 Eigenvalues --- 0.18571 0.23062 0.24870 0.28483 0.29172 Eigenvalues --- 0.29382 0.30088 0.30403 0.30422 0.34083 Eigenvalues --- 0.37757 0.40251 0.40658 0.40939 0.41742 Eigenvalues --- 0.48130 1.19367 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 R3 1 -0.61615 -0.59439 -0.16259 0.16157 0.14714 D6 D13 R1 R5 D9 1 0.14337 -0.13822 -0.13654 0.13579 0.12539 RFO step: Lambda0=1.000786530D-09 Lambda=-2.68995241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02249466 RMS(Int)= 0.00029315 Iteration 2 RMS(Cart)= 0.00034484 RMS(Int)= 0.00007829 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 -0.00029 0.00000 0.00018 0.00021 2.63456 R2 2.03064 -0.00010 0.00000 -0.00027 -0.00027 2.03036 R3 2.58616 0.00188 0.00000 0.00352 0.00353 2.58969 R4 2.03041 -0.00006 0.00000 0.00021 0.00021 2.03061 R5 2.59628 -0.00404 0.00000 -0.00989 -0.00987 2.58642 R6 2.02977 -0.00033 0.00000 -0.00083 -0.00083 2.02894 R7 2.02378 -0.00007 0.00000 -0.00025 -0.00025 2.02353 R8 2.60421 -0.00222 0.00000 -0.00469 -0.00472 2.59949 R9 4.16835 -0.00025 0.00000 0.01247 0.01244 4.18080 R10 2.02842 0.00027 0.00000 0.00106 0.00106 2.02948 R11 2.02346 -0.00006 0.00000 0.00007 0.00007 2.02353 R12 4.18933 -0.00023 0.00000 -0.01641 -0.01640 4.17293 R13 2.02373 -0.00013 0.00000 -0.00023 -0.00023 2.02350 R14 2.03036 0.00002 0.00000 -0.00024 -0.00024 2.03011 R15 2.02979 0.00002 0.00000 0.00050 0.00050 2.03029 R16 2.02351 -0.00003 0.00000 0.00012 0.00012 2.02363 A1 2.06519 0.00019 0.00000 0.00126 0.00123 2.06642 A2 2.12127 -0.00032 0.00000 -0.00062 -0.00066 2.12061 A3 2.07709 0.00003 0.00000 -0.00278 -0.00278 2.07431 A4 2.06686 -0.00012 0.00000 -0.00369 -0.00371 2.06315 A5 2.12007 0.00011 0.00000 0.00201 0.00199 2.12206 A6 2.07582 -0.00007 0.00000 0.00000 -0.00001 2.07581 A7 2.01122 -0.00004 0.00000 -0.00137 -0.00136 2.00986 A8 2.08877 0.00019 0.00000 -0.00053 -0.00054 2.08822 A9 1.58041 -0.00006 0.00000 0.00841 0.00856 1.58897 A10 2.09345 -0.00017 0.00000 0.00274 0.00277 2.09622 A11 1.61159 0.00017 0.00000 -0.01111 -0.01096 1.60064 A12 1.90472 -0.00006 0.00000 0.00053 0.00016 1.90488 A13 2.08673 -0.00019 0.00000 0.00108 0.00106 2.08780 A14 2.09941 0.00001 0.00000 -0.00423 -0.00420 2.09521 A15 1.90411 0.00018 0.00000 0.00201 0.00168 1.90578 A16 2.01059 0.00008 0.00000 -0.00078 -0.00081 2.00977 A17 1.57910 0.00068 0.00000 0.00835 0.00847 1.58757 A18 1.60562 -0.00060 0.00000 -0.00118 -0.00103 1.60458 A19 1.77186 -0.00035 0.00000 0.00343 0.00323 1.77509 A20 2.11061 -0.00016 0.00000 -0.00023 -0.00021 2.11040 A21 2.08950 0.00041 0.00000 0.00452 0.00453 2.09403 A22 1.50370 0.00003 0.00000 -0.00786 -0.00786 1.49584 A23 1.80675 0.00001 0.00000 -0.00311 -0.00298 1.80377 A24 2.00191 -0.00014 0.00000 -0.00158 -0.00161 2.00030 A25 1.77362 0.00064 0.00000 0.00135 0.00120 1.77482 A26 2.09861 -0.00065 0.00000 -0.00859 -0.00860 2.09001 A27 2.10628 0.00027 0.00000 0.00490 0.00488 2.11116 A28 1.81045 -0.00021 0.00000 -0.00694 -0.00686 1.80360 A29 1.49104 -0.00012 0.00000 0.01057 0.01053 1.50157 A30 1.99920 0.00028 0.00000 0.00249 0.00251 2.00172 D1 -0.01593 0.00022 0.00000 0.01948 0.01950 0.00357 D2 -2.93931 0.00066 0.00000 0.02836 0.02843 -2.91088 D3 2.91194 -0.00028 0.00000 0.00765 0.00758 2.91952 D4 -0.01145 0.00016 0.00000 0.01653 0.01652 0.00507 D5 -1.02709 0.00007 0.00000 0.00296 0.00311 -1.02398 D6 0.58608 -0.00013 0.00000 -0.00434 -0.00431 0.58176 D7 -2.99967 0.00012 0.00000 0.00231 0.00240 -2.99727 D8 1.89936 -0.00041 0.00000 -0.00847 -0.00838 1.89098 D9 -2.77066 -0.00062 0.00000 -0.01577 -0.01580 -2.78647 D10 -0.07322 -0.00037 0.00000 -0.00912 -0.00909 -0.08231 D11 1.02569 -0.00020 0.00000 -0.00295 -0.00308 1.02261 D12 3.00845 -0.00031 0.00000 -0.01477 -0.01485 2.99360 D13 -0.57255 -0.00050 0.00000 -0.01736 -0.01741 -0.58996 D14 -1.89660 0.00025 0.00000 0.00643 0.00636 -1.89024 D15 0.08615 0.00014 0.00000 -0.00540 -0.00540 0.08075 D16 2.78834 -0.00006 0.00000 -0.00798 -0.00796 2.78038 D17 -0.03609 0.00047 0.00000 0.04533 0.04534 0.00925 D18 2.65013 0.00024 0.00000 0.03537 0.03545 2.68558 D19 -1.81486 -0.00039 0.00000 0.03313 0.03318 -1.78168 D20 -2.71438 0.00053 0.00000 0.04365 0.04356 -2.67082 D21 -0.02816 0.00030 0.00000 0.03368 0.03368 0.00552 D22 1.79003 -0.00034 0.00000 0.03144 0.03141 1.82144 D23 1.74567 0.00044 0.00000 0.05590 0.05586 1.80153 D24 -1.85130 0.00022 0.00000 0.04593 0.04597 -1.80532 D25 -0.03310 -0.00042 0.00000 0.04369 0.04370 0.01060 D26 3.03829 -0.00016 0.00000 -0.03872 -0.03868 2.99961 D27 0.92994 0.00001 0.00000 -0.03708 -0.03705 0.89290 D28 -1.06836 0.00015 0.00000 -0.03351 -0.03349 -1.10185 D29 -1.23283 -0.00020 0.00000 -0.04000 -0.04000 -1.27283 D30 2.94201 -0.00003 0.00000 -0.03836 -0.03837 2.90365 D31 0.94371 0.00011 0.00000 -0.03479 -0.03481 0.90890 D32 0.91193 -0.00033 0.00000 -0.04174 -0.04171 0.87022 D33 -1.19641 -0.00016 0.00000 -0.04010 -0.04007 -1.23649 D34 3.08847 -0.00002 0.00000 -0.03653 -0.03652 3.05195 D35 -0.85199 -0.00032 0.00000 -0.03666 -0.03668 -0.88867 D36 -3.04098 0.00021 0.00000 -0.02473 -0.02476 -3.06574 D37 1.24953 -0.00005 0.00000 -0.02959 -0.02959 1.21994 D38 -2.97548 -0.00043 0.00000 -0.04171 -0.04174 -3.01721 D39 1.11872 0.00010 0.00000 -0.02979 -0.02982 1.08890 D40 -0.87396 -0.00016 0.00000 -0.03465 -0.03465 -0.90861 D41 1.29650 -0.00052 0.00000 -0.04125 -0.04127 1.25524 D42 -0.89249 0.00000 0.00000 -0.02933 -0.02935 -0.92183 D43 -2.88516 -0.00025 0.00000 -0.03419 -0.03417 -2.91934 Item Value Threshold Converged? Maximum Force 0.004037 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.076881 0.001800 NO RMS Displacement 0.022508 0.001200 NO Predicted change in Energy=-1.402805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291483 0.823804 -0.116384 2 6 0 -0.760927 2.136516 -0.108438 3 1 0 -0.944835 0.049647 -0.474425 4 1 0 -1.760117 2.320761 -0.458207 5 6 0 1.968372 1.651396 -1.603318 6 1 0 2.949398 1.445211 -1.218818 7 1 0 1.603179 0.945647 -2.321074 8 6 0 1.495085 2.943006 -1.603162 9 1 0 2.114463 3.735264 -1.226227 10 1 0 0.756593 3.243511 -2.317972 11 6 0 1.036222 0.537008 0.065176 12 1 0 1.647289 1.141358 0.703889 13 1 0 1.392978 -0.466325 -0.076765 14 6 0 0.082794 3.198463 0.075055 15 1 0 -0.283269 4.199592 -0.059254 16 1 0 0.940185 3.117314 0.711479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394150 0.000000 3 H 1.074422 2.126686 0.000000 4 H 2.124761 1.074553 2.413070 0.000000 5 C 2.828926 3.149458 3.510950 3.957393 0.000000 6 H 3.479198 3.934128 4.203186 4.850222 1.073669 7 H 2.909510 3.450063 3.271896 4.083255 1.070804 8 C 3.145369 2.823866 3.949529 3.506344 1.375593 9 H 3.936613 3.474668 4.848534 4.195598 2.122745 10 H 3.435176 2.900060 4.061316 3.262518 2.124610 11 C 1.370407 2.412119 2.110279 3.357859 2.212382 12 H 2.128973 2.729418 3.049486 3.788387 2.384625 13 H 2.122124 3.378623 2.426876 4.225559 2.673235 14 C 2.411584 1.368673 3.357528 2.109752 2.960702 15 H 3.376281 2.118220 4.222805 2.422860 3.734611 16 H 2.731767 2.127913 3.790812 3.048655 2.926495 6 7 8 9 10 6 H 0.000000 7 H 1.810204 0.000000 8 C 2.122766 2.125211 0.000000 9 H 2.437522 3.040076 1.073956 0.000000 10 H 3.041449 2.448856 1.070806 1.810397 0.000000 11 C 2.476633 2.486486 2.963567 3.613746 3.617007 12 H 2.341926 3.031609 2.931140 3.266794 3.787351 13 H 2.716744 2.659845 3.736823 4.415331 4.380739 14 C 3.600752 3.623284 2.208220 2.471673 2.486485 15 H 4.402424 4.388926 2.669308 2.706759 2.664059 16 H 3.249448 3.788414 2.386601 2.348509 3.037631 11 12 13 14 15 11 C 0.000000 12 H 1.070792 0.000000 13 H 1.074289 1.805197 0.000000 14 C 2.827095 2.659842 3.894907 0.000000 15 H 3.895004 3.696246 4.957911 1.074383 0.000000 16 H 2.661750 2.098680 3.697136 1.070860 1.806154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294942 0.696151 -0.291761 2 6 0 1.294666 -0.697991 -0.286935 3 1 0 1.835697 1.204334 -1.068753 4 1 0 1.839009 -1.208718 -1.059925 5 6 0 -1.533213 0.687112 -0.226316 6 1 0 -2.038043 1.212231 0.562456 7 1 0 -1.435229 1.229563 -1.144340 8 6 0 -1.528685 -0.688453 -0.233842 9 1 0 -2.037525 -1.225227 0.544834 10 1 0 -1.422026 -1.219221 -1.157712 11 6 0 0.429211 1.415113 0.490300 12 1 0 0.123264 1.051567 1.449897 13 1 0 0.356968 2.480384 0.371658 14 6 0 0.426558 -1.411978 0.494012 15 1 0 0.356165 -2.477525 0.375885 16 1 0 0.120840 -1.047109 1.453255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460724 3.6205461 2.3509391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5053933503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000648 0.000267 -0.000708 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603187527 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0018 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 0.000885161 -0.000541608 0.000879606 2 6 -0.001251460 -0.001315044 -0.000034249 3 1 -0.000097261 0.000212196 -0.000301332 4 1 0.000219852 0.000095938 -0.000497576 5 6 -0.000032013 -0.000208572 -0.000009046 6 1 0.000105049 -0.000105771 -0.000082384 7 1 -0.000230455 0.000028587 0.000109683 8 6 0.000311359 0.000300814 0.000004544 9 1 -0.000259607 0.000016388 0.000064959 10 1 -0.000046519 -0.000094774 -0.000004698 11 6 -0.000145364 0.000210150 -0.000410963 12 1 -0.000172985 0.000192734 -0.000005289 13 1 -0.000118641 -0.000069496 0.000125755 14 6 0.000487786 0.001322227 0.000092556 15 1 0.000198786 0.000133588 0.000350105 16 1 0.000146311 -0.000177356 -0.000281671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322227 RMS 0.000424525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424285 RMS 0.000199829 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07213 0.00249 0.01429 0.01898 0.02281 Eigenvalues --- 0.02394 0.02777 0.03673 0.03807 0.04070 Eigenvalues --- 0.04577 0.04777 0.05392 0.05538 0.05985 Eigenvalues --- 0.06186 0.06619 0.06949 0.07944 0.08522 Eigenvalues --- 0.09578 0.10380 0.10647 0.11253 0.15027 Eigenvalues --- 0.18600 0.23116 0.24893 0.28493 0.29172 Eigenvalues --- 0.29384 0.30090 0.30405 0.30424 0.34104 Eigenvalues --- 0.37748 0.40251 0.40659 0.40950 0.41745 Eigenvalues --- 0.49422 1.19421 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R3 1 0.61577 0.59421 -0.16133 0.15978 -0.14763 D6 D13 R1 R5 D16 1 -0.14373 0.14122 0.13719 -0.13644 0.12883 RFO step: Lambda0=9.778227588D-08 Lambda=-4.18507014D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631505 RMS(Int)= 0.00002215 Iteration 2 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00012 0.00000 0.00059 0.00059 2.63516 R2 2.03036 0.00001 0.00000 0.00009 0.00009 2.03046 R3 2.58969 -0.00056 0.00000 -0.00064 -0.00064 2.58906 R4 2.03061 -0.00003 0.00000 -0.00011 -0.00011 2.03050 R5 2.58642 0.00142 0.00000 0.00256 0.00256 2.58898 R6 2.02894 0.00009 0.00000 0.00018 0.00018 2.02912 R7 2.02353 -0.00001 0.00000 0.00003 0.00003 2.02355 R8 2.59949 0.00021 0.00000 0.00120 0.00120 2.60069 R9 4.18080 -0.00006 0.00000 -0.00466 -0.00466 4.17614 R10 2.02948 -0.00011 0.00000 -0.00038 -0.00038 2.02911 R11 2.02353 0.00001 0.00000 0.00000 0.00000 2.02353 R12 4.17293 -0.00009 0.00000 0.00214 0.00214 4.17507 R13 2.02350 0.00001 0.00000 0.00000 0.00000 2.02350 R14 2.03011 0.00001 0.00000 0.00002 0.00002 2.03013 R15 2.03029 0.00001 0.00000 -0.00020 -0.00020 2.03009 R16 2.02363 -0.00004 0.00000 -0.00012 -0.00012 2.02352 A1 2.06642 -0.00032 0.00000 -0.00193 -0.00194 2.06448 A2 2.12061 0.00020 0.00000 -0.00075 -0.00076 2.11985 A3 2.07431 0.00009 0.00000 0.00131 0.00130 2.07561 A4 2.06315 0.00019 0.00000 0.00116 0.00115 2.06430 A5 2.12206 -0.00016 0.00000 -0.00196 -0.00197 2.12009 A6 2.07581 -0.00005 0.00000 -0.00039 -0.00039 2.07542 A7 2.00986 0.00002 0.00000 -0.00006 -0.00006 2.00980 A8 2.08822 -0.00003 0.00000 0.00242 0.00242 2.09065 A9 1.58897 0.00000 0.00000 -0.00075 -0.00074 1.58823 A10 2.09622 0.00002 0.00000 -0.00224 -0.00223 2.09399 A11 1.60064 -0.00015 0.00000 0.00098 0.00099 1.60162 A12 1.90488 0.00012 0.00000 -0.00049 -0.00051 1.90437 A13 2.08780 0.00012 0.00000 0.00219 0.00219 2.08999 A14 2.09521 -0.00006 0.00000 -0.00130 -0.00130 2.09391 A15 1.90578 0.00001 0.00000 -0.00065 -0.00067 1.90511 A16 2.00977 -0.00002 0.00000 0.00017 0.00017 2.00994 A17 1.58757 -0.00013 0.00000 0.00044 0.00044 1.58801 A18 1.60458 0.00001 0.00000 -0.00213 -0.00212 1.60246 A19 1.77509 0.00000 0.00000 -0.00227 -0.00229 1.77280 A20 2.11040 0.00000 0.00000 -0.00134 -0.00134 2.10906 A21 2.09403 -0.00014 0.00000 -0.00043 -0.00043 2.09360 A22 1.49584 0.00003 0.00000 0.00366 0.00366 1.49951 A23 1.80377 0.00009 0.00000 0.00123 0.00123 1.80501 A24 2.00030 0.00010 0.00000 0.00081 0.00080 2.00110 A25 1.77482 -0.00025 0.00000 -0.00235 -0.00235 1.77247 A26 2.09001 0.00023 0.00000 0.00383 0.00383 2.09384 A27 2.11116 -0.00009 0.00000 -0.00253 -0.00254 2.10862 A28 1.80360 0.00008 0.00000 0.00167 0.00168 1.80527 A29 1.50157 -0.00002 0.00000 -0.00137 -0.00138 1.50020 A30 2.00172 -0.00007 0.00000 -0.00068 -0.00068 2.00103 D1 0.00357 -0.00006 0.00000 -0.00354 -0.00355 0.00002 D2 -2.91088 0.00007 0.00000 0.00248 0.00248 -2.90840 D3 2.91952 -0.00021 0.00000 -0.01038 -0.01039 2.90913 D4 0.00507 -0.00008 0.00000 -0.00436 -0.00436 0.00071 D5 -1.02398 0.00004 0.00000 -0.00316 -0.00315 -1.02714 D6 0.58176 0.00007 0.00000 -0.00050 -0.00050 0.58127 D7 -2.99727 -0.00001 0.00000 -0.00286 -0.00285 -3.00012 D8 1.89098 -0.00017 0.00000 -0.01044 -0.01044 1.88053 D9 -2.78647 -0.00013 0.00000 -0.00778 -0.00779 -2.79425 D10 -0.08231 -0.00021 0.00000 -0.01014 -0.01014 -0.09246 D11 1.02261 0.00006 0.00000 0.00409 0.00408 1.02669 D12 2.99360 0.00010 0.00000 0.00629 0.00628 2.99988 D13 -0.58996 0.00025 0.00000 0.00773 0.00773 -0.58223 D14 -1.89024 0.00016 0.00000 0.00997 0.00996 -1.88028 D15 0.08075 0.00020 0.00000 0.01216 0.01216 0.09291 D16 2.78038 0.00035 0.00000 0.01361 0.01361 2.79398 D17 0.00925 -0.00010 0.00000 -0.00779 -0.00779 0.00145 D18 2.68558 0.00001 0.00000 -0.00519 -0.00518 2.68040 D19 -1.78168 0.00000 0.00000 -0.00897 -0.00897 -1.79064 D20 -2.67082 -0.00012 0.00000 -0.00809 -0.00809 -2.67891 D21 0.00552 -0.00002 0.00000 -0.00548 -0.00548 0.00004 D22 1.82144 -0.00003 0.00000 -0.00926 -0.00926 1.81218 D23 1.80153 -0.00003 0.00000 -0.00788 -0.00788 1.79365 D24 -1.80532 0.00007 0.00000 -0.00527 -0.00527 -1.81059 D25 0.01060 0.00006 0.00000 -0.00905 -0.00905 0.00155 D26 2.99961 0.00014 0.00000 0.01357 0.01357 3.01318 D27 0.89290 0.00013 0.00000 0.01430 0.01430 0.90720 D28 -1.10185 0.00002 0.00000 0.01261 0.01261 -1.08924 D29 -1.27283 0.00015 0.00000 0.01351 0.01351 -1.25932 D30 2.90365 0.00014 0.00000 0.01424 0.01424 2.91789 D31 0.90890 0.00003 0.00000 0.01255 0.01255 0.92145 D32 0.87022 0.00015 0.00000 0.01137 0.01137 0.88160 D33 -1.23649 0.00014 0.00000 0.01210 0.01210 -1.22438 D34 3.05195 0.00002 0.00000 0.01041 0.01041 3.06236 D35 -0.88867 0.00011 0.00000 0.00454 0.00454 -0.88413 D36 -3.06574 -0.00008 0.00000 0.00062 0.00062 -3.06512 D37 1.21994 0.00000 0.00000 0.00158 0.00158 1.22152 D38 -3.01721 0.00003 0.00000 0.00214 0.00214 -3.01508 D39 1.08890 -0.00016 0.00000 -0.00179 -0.00179 1.08711 D40 -0.90861 -0.00008 0.00000 -0.00083 -0.00082 -0.90943 D41 1.25524 0.00005 0.00000 0.00202 0.00202 1.25726 D42 -0.92183 -0.00014 0.00000 -0.00191 -0.00191 -0.92374 D43 -2.91934 -0.00006 0.00000 -0.00094 -0.00094 -2.92028 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.026519 0.001800 NO RMS Displacement 0.006319 0.001200 NO Predicted change in Energy=-2.094144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288871 0.823087 -0.115666 2 6 0 -0.761477 2.135014 -0.111162 3 1 0 -0.939156 0.048877 -0.479282 4 1 0 -1.756942 2.318673 -0.471517 5 6 0 1.963930 1.649189 -1.605023 6 1 0 2.946438 1.436218 -1.227808 7 1 0 1.589146 0.946688 -2.321041 8 6 0 1.495985 2.943414 -1.601518 9 1 0 2.116788 3.733378 -1.222684 10 1 0 0.757340 3.247128 -2.314812 11 6 0 1.039131 0.540858 0.068321 12 1 0 1.646428 1.149622 0.706435 13 1 0 1.398274 -0.462356 -0.068404 14 6 0 0.081710 3.198386 0.076590 15 1 0 -0.281747 4.200914 -0.053444 16 1 0 0.938950 3.113082 0.712571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394464 0.000000 3 H 1.074471 2.125805 0.000000 4 H 2.125709 1.074493 2.412635 0.000000 5 C 2.824135 3.145710 3.500885 3.946888 0.000000 6 H 3.475631 3.934952 4.193190 4.844840 1.073765 7 H 2.899293 3.438184 3.254298 4.061943 1.070818 8 C 3.144719 2.823262 3.945589 3.499819 1.376228 9 H 3.934778 3.474861 4.844274 4.191828 2.124475 10 H 3.436099 2.898219 4.059073 3.252903 2.124398 11 C 1.370071 2.411584 2.110814 3.357093 2.209916 12 H 2.127877 2.727173 3.050051 3.786447 2.386046 13 H 2.121569 3.378266 2.427707 4.225164 2.672037 14 C 2.411709 1.370028 3.357167 2.110677 2.961518 15 H 3.378408 2.121654 4.225273 2.427719 3.736544 16 H 2.727196 2.127583 3.786443 3.049751 2.926570 6 7 8 9 10 6 H 0.000000 7 H 1.810259 0.000000 8 C 2.124880 2.124454 0.000000 9 H 2.442394 3.041452 1.073757 0.000000 10 H 3.041894 2.446213 1.070806 1.810327 0.000000 11 C 2.473749 2.485209 2.961309 3.608354 3.616991 12 H 2.348075 3.034811 2.926940 3.258609 3.783906 13 H 2.710278 2.663871 3.736208 4.410533 4.383767 14 C 3.607403 3.618168 2.209351 2.473029 2.485489 15 H 4.409518 4.385455 2.671735 2.709000 2.665182 16 H 3.256831 3.784021 2.386228 2.348889 3.035786 11 12 13 14 15 11 C 0.000000 12 H 1.070791 0.000000 13 H 1.074298 1.805666 0.000000 14 C 2.824744 2.653768 3.892993 0.000000 15 H 3.893014 3.688585 4.956690 1.074278 0.000000 16 H 2.653569 2.087041 3.688449 1.070798 1.805619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292982 0.697883 -0.291313 2 6 0 1.293861 -0.696581 -0.290755 3 1 0 1.827626 1.207075 -1.071932 4 1 0 1.829224 -1.205559 -1.071052 5 6 0 -1.530463 0.687243 -0.229785 6 1 0 -2.038060 1.219371 0.552618 7 1 0 -1.425673 1.223153 -1.150909 8 6 0 -1.528756 -0.688983 -0.230903 9 1 0 -2.036355 -1.223021 0.550188 10 1 0 -1.422601 -1.223057 -1.152924 11 6 0 0.427434 1.412663 0.494187 12 1 0 0.123637 1.043885 1.452469 13 1 0 0.355797 2.478568 0.380921 14 6 0 0.428809 -1.412081 0.494562 15 1 0 0.358452 -2.478122 0.381956 16 1 0 0.124751 -1.043156 1.452712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446489 3.6244080 2.3549254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5510747742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000221 -0.000207 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208141 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 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 0.000053120 0.000069204 0.000128581 2 6 -0.000075927 -0.000057911 -0.000028578 3 1 0.000007568 0.000009676 0.000001985 4 1 0.000013854 -0.000005191 -0.000000178 5 6 -0.000182924 0.000208416 0.000067059 6 1 0.000013383 0.000080955 -0.000019860 7 1 -0.000019960 0.000019302 0.000010877 8 6 0.000211301 -0.000241289 0.000035241 9 1 0.000013349 0.000000624 -0.000000009 10 1 -0.000009932 -0.000019825 0.000015442 11 6 -0.000040926 -0.000045560 -0.000138481 12 1 -0.000026050 -0.000000929 -0.000001015 13 1 0.000007665 0.000005233 0.000007797 14 6 0.000031186 -0.000039626 -0.000043298 15 1 -0.000012777 0.000002638 -0.000009080 16 1 0.000017069 0.000014284 -0.000026483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241289 RMS 0.000073386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327716 RMS 0.000042173 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07082 0.00232 0.01505 0.01926 0.02273 Eigenvalues --- 0.02373 0.02832 0.03673 0.03782 0.03900 Eigenvalues --- 0.04599 0.04765 0.05384 0.05545 0.05976 Eigenvalues --- 0.06138 0.06607 0.06920 0.07937 0.08497 Eigenvalues --- 0.09608 0.10061 0.10682 0.11233 0.15029 Eigenvalues --- 0.18579 0.23118 0.24881 0.28497 0.29171 Eigenvalues --- 0.29380 0.30089 0.30405 0.30424 0.34133 Eigenvalues --- 0.37759 0.40251 0.40659 0.40954 0.41743 Eigenvalues --- 0.49862 1.19136 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R3 1 -0.61211 -0.59603 0.16446 -0.15504 0.14761 D6 D13 R1 R5 D9 1 0.14455 -0.14439 -0.13735 0.13353 0.12911 RFO step: Lambda0=1.112433539D-08 Lambda=-4.94339964D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035091 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 -0.00006 0.00000 -0.00003 -0.00003 2.63512 R2 2.03046 -0.00001 0.00000 0.00003 0.00003 2.03048 R3 2.58906 -0.00006 0.00000 -0.00024 -0.00024 2.58882 R4 2.03050 -0.00001 0.00000 -0.00005 -0.00005 2.03045 R5 2.58898 0.00003 0.00000 -0.00010 -0.00010 2.58888 R6 2.02912 -0.00001 0.00000 0.00001 0.00001 2.02913 R7 2.02355 -0.00001 0.00000 -0.00004 -0.00004 2.02351 R8 2.60069 -0.00033 0.00000 -0.00029 -0.00029 2.60040 R9 4.17614 -0.00002 0.00000 -0.00013 -0.00013 4.17601 R10 2.02911 0.00001 0.00000 -0.00001 -0.00001 2.02910 R11 2.02353 -0.00001 0.00000 0.00000 0.00000 2.02353 R12 4.17507 -0.00003 0.00000 0.00038 0.00038 4.17545 R13 2.02350 -0.00002 0.00000 0.00000 0.00000 2.02350 R14 2.03013 0.00000 0.00000 -0.00002 -0.00002 2.03011 R15 2.03009 0.00001 0.00000 0.00002 0.00002 2.03011 R16 2.02352 0.00000 0.00000 -0.00002 -0.00002 2.02350 A1 2.06448 -0.00001 0.00000 -0.00014 -0.00014 2.06434 A2 2.11985 0.00001 0.00000 0.00029 0.00029 2.12014 A3 2.07561 0.00000 0.00000 -0.00022 -0.00022 2.07540 A4 2.06430 0.00002 0.00000 -0.00004 -0.00004 2.06426 A5 2.12009 -0.00005 0.00000 -0.00006 -0.00006 2.12002 A6 2.07542 0.00003 0.00000 0.00013 0.00013 2.07555 A7 2.00980 0.00003 0.00000 0.00011 0.00011 2.00990 A8 2.09065 -0.00005 0.00000 -0.00041 -0.00041 2.09024 A9 1.58823 0.00002 0.00000 0.00033 0.00033 1.58856 A10 2.09399 0.00000 0.00000 0.00014 0.00014 2.09413 A11 1.60162 -0.00003 0.00000 -0.00034 -0.00034 1.60128 A12 1.90437 0.00005 0.00000 0.00038 0.00038 1.90476 A13 2.08999 0.00001 0.00000 0.00020 0.00020 2.09018 A14 2.09391 -0.00001 0.00000 -0.00008 -0.00008 2.09383 A15 1.90511 -0.00001 0.00000 -0.00026 -0.00026 1.90485 A16 2.00994 0.00001 0.00000 0.00009 0.00009 2.01004 A17 1.58801 0.00002 0.00000 0.00001 0.00001 1.58802 A18 1.60246 -0.00001 0.00000 -0.00022 -0.00022 1.60224 A19 1.77280 0.00003 0.00000 0.00027 0.00027 1.77307 A20 2.10906 -0.00002 0.00000 -0.00009 -0.00009 2.10898 A21 2.09360 0.00001 0.00000 0.00010 0.00010 2.09370 A22 1.49951 -0.00003 0.00000 -0.00031 -0.00031 1.49919 A23 1.80501 0.00002 0.00000 0.00008 0.00008 1.80509 A24 2.00110 0.00001 0.00000 -0.00005 -0.00005 2.00104 A25 1.77247 0.00005 0.00000 0.00037 0.00037 1.77284 A26 2.09384 -0.00002 0.00000 -0.00004 -0.00004 2.09379 A27 2.10862 0.00001 0.00000 0.00033 0.00033 2.10895 A28 1.80527 -0.00001 0.00000 -0.00021 -0.00021 1.80506 A29 1.50020 -0.00005 0.00000 -0.00070 -0.00070 1.49950 A30 2.00103 0.00000 0.00000 -0.00007 -0.00007 2.00097 D1 0.00002 0.00001 0.00000 0.00008 0.00008 0.00009 D2 -2.90840 0.00002 0.00000 -0.00008 -0.00008 -2.90847 D3 2.90913 -0.00002 0.00000 -0.00029 -0.00029 2.90884 D4 0.00071 -0.00001 0.00000 -0.00044 -0.00044 0.00027 D5 -1.02714 0.00006 0.00000 0.00072 0.00072 -1.02642 D6 0.58127 0.00004 0.00000 0.00049 0.00049 0.58176 D7 -3.00012 0.00002 0.00000 0.00038 0.00038 -2.99974 D8 1.88053 0.00003 0.00000 0.00036 0.00036 1.88089 D9 -2.79425 0.00001 0.00000 0.00013 0.00013 -2.79412 D10 -0.09246 -0.00001 0.00000 0.00002 0.00002 -0.09244 D11 1.02669 -0.00003 0.00000 -0.00012 -0.00012 1.02657 D12 2.99988 -0.00001 0.00000 -0.00014 -0.00014 2.99974 D13 -0.58223 0.00000 0.00000 0.00041 0.00041 -0.58182 D14 -1.88028 -0.00002 0.00000 -0.00025 -0.00025 -1.88053 D15 0.09291 0.00001 0.00000 -0.00027 -0.00027 0.09264 D16 2.79398 0.00001 0.00000 0.00028 0.00028 2.79427 D17 0.00145 -0.00002 0.00000 -0.00085 -0.00085 0.00060 D18 2.68040 -0.00002 0.00000 -0.00029 -0.00029 2.68011 D19 -1.79064 -0.00004 0.00000 -0.00078 -0.00078 -1.79143 D20 -2.67891 0.00001 0.00000 -0.00048 -0.00048 -2.67939 D21 0.00004 0.00002 0.00000 0.00008 0.00008 0.00012 D22 1.81218 -0.00001 0.00000 -0.00041 -0.00041 1.81177 D23 1.79365 0.00001 0.00000 -0.00037 -0.00037 1.79327 D24 -1.81059 0.00002 0.00000 0.00018 0.00018 -1.81041 D25 0.00155 -0.00001 0.00000 -0.00031 -0.00031 0.00124 D26 3.01318 -0.00004 0.00000 -0.00042 -0.00042 3.01276 D27 0.90720 -0.00002 0.00000 -0.00028 -0.00028 0.90692 D28 -1.08924 -0.00001 0.00000 -0.00015 -0.00015 -1.08939 D29 -1.25932 -0.00001 0.00000 -0.00031 -0.00031 -1.25963 D30 2.91789 0.00002 0.00000 -0.00017 -0.00017 2.91772 D31 0.92145 0.00002 0.00000 -0.00005 -0.00005 0.92140 D32 0.88160 0.00000 0.00000 -0.00020 -0.00020 0.88139 D33 -1.22438 0.00002 0.00000 -0.00007 -0.00007 -1.22445 D34 3.06236 0.00002 0.00000 0.00006 0.00006 3.06242 D35 -0.88413 0.00001 0.00000 0.00053 0.00053 -0.88360 D36 -3.06512 0.00001 0.00000 0.00050 0.00050 -3.06462 D37 1.22152 0.00002 0.00000 0.00074 0.00074 1.22226 D38 -3.01508 0.00000 0.00000 0.00037 0.00037 -3.01471 D39 1.08711 0.00000 0.00000 0.00035 0.00035 1.08746 D40 -0.90943 0.00001 0.00000 0.00059 0.00059 -0.90884 D41 1.25726 -0.00001 0.00000 0.00028 0.00028 1.25754 D42 -0.92374 -0.00001 0.00000 0.00026 0.00026 -0.92348 D43 -2.92028 0.00000 0.00000 0.00050 0.00050 -2.91978 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-2.416119D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3701 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,14) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0738 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3762 -DE/DX = -0.0003 ! ! R9 R(5,11) 2.2099 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0738 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2094 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2862 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.4584 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.9239 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2757 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.4721 -DE/DX = -0.0001 ! ! A6 A(4,2,14) 118.9129 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1529 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.7852 -DE/DX = -0.0001 ! ! A9 A(6,5,11) 90.9989 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.9767 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.7664 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1125 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 119.7474 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.9722 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.1548 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1612 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.9865 -DE/DX = 0.0 ! ! A18 A(10,8,14) 91.8142 -DE/DX = 0.0 ! ! A19 A(1,11,5) 101.5738 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.8404 -DE/DX = 0.0 ! ! A21 A(1,11,13) 119.9546 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.9154 -DE/DX = 0.0 ! ! A23 A(5,11,13) 103.4192 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6544 -DE/DX = 0.0 ! ! A25 A(2,14,8) 101.5548 -DE/DX = 0.0001 ! ! A26 A(2,14,15) 119.968 -DE/DX = 0.0 ! ! A27 A(2,14,16) 120.8151 -DE/DX = 0.0 ! ! A28 A(8,14,15) 103.4345 -DE/DX = 0.0 ! ! A29 A(8,14,16) 85.9551 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6508 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.001 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -166.6389 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 166.6807 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0408 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -58.8505 -DE/DX = 0.0001 ! ! D6 D(2,1,11,12) 33.3041 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -171.8944 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 107.7466 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -160.0988 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -5.2973 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 58.8251 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 171.8806 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -33.3593 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -107.7321 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) 5.3234 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 160.0835 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0832 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 153.5756 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.5964 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -153.4902 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0022 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.8302 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.7685 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.7391 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0889 -DE/DX = 0.0 ! ! D26 D(6,5,11,1) 172.6423 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 51.9787 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.4089 -DE/DX = 0.0 ! ! D29 D(7,5,11,1) -72.1538 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 167.1825 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.795 -DE/DX = 0.0 ! ! D32 D(8,5,11,1) 50.5117 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.1519 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.4605 -DE/DX = 0.0 ! ! D35 D(5,8,14,2) -50.6569 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -175.6186 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 69.9879 -DE/DX = 0.0 ! ! D38 D(9,8,14,2) -172.7513 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 62.287 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -52.1065 -DE/DX = 0.0 ! ! D41 D(10,8,14,2) 72.0355 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -52.9263 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -167.3197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288871 0.823087 -0.115666 2 6 0 -0.761477 2.135014 -0.111162 3 1 0 -0.939156 0.048877 -0.479282 4 1 0 -1.756942 2.318673 -0.471517 5 6 0 1.963930 1.649189 -1.605023 6 1 0 2.946438 1.436218 -1.227808 7 1 0 1.589146 0.946688 -2.321041 8 6 0 1.495985 2.943414 -1.601518 9 1 0 2.116788 3.733378 -1.222684 10 1 0 0.757340 3.247128 -2.314812 11 6 0 1.039131 0.540858 0.068321 12 1 0 1.646428 1.149622 0.706435 13 1 0 1.398274 -0.462356 -0.068404 14 6 0 0.081710 3.198386 0.076590 15 1 0 -0.281747 4.200914 -0.053444 16 1 0 0.938950 3.113082 0.712571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394464 0.000000 3 H 1.074471 2.125805 0.000000 4 H 2.125709 1.074493 2.412635 0.000000 5 C 2.824135 3.145710 3.500885 3.946888 0.000000 6 H 3.475631 3.934952 4.193190 4.844840 1.073765 7 H 2.899293 3.438184 3.254298 4.061943 1.070818 8 C 3.144719 2.823262 3.945589 3.499819 1.376228 9 H 3.934778 3.474861 4.844274 4.191828 2.124475 10 H 3.436099 2.898219 4.059073 3.252903 2.124398 11 C 1.370071 2.411584 2.110814 3.357093 2.209916 12 H 2.127877 2.727173 3.050051 3.786447 2.386046 13 H 2.121569 3.378266 2.427707 4.225164 2.672037 14 C 2.411709 1.370028 3.357167 2.110677 2.961518 15 H 3.378408 2.121654 4.225273 2.427719 3.736544 16 H 2.727196 2.127583 3.786443 3.049751 2.926570 6 7 8 9 10 6 H 0.000000 7 H 1.810259 0.000000 8 C 2.124880 2.124454 0.000000 9 H 2.442394 3.041452 1.073757 0.000000 10 H 3.041894 2.446213 1.070806 1.810327 0.000000 11 C 2.473749 2.485209 2.961309 3.608354 3.616991 12 H 2.348075 3.034811 2.926940 3.258609 3.783906 13 H 2.710278 2.663871 3.736208 4.410533 4.383767 14 C 3.607403 3.618168 2.209351 2.473029 2.485489 15 H 4.409518 4.385455 2.671735 2.709000 2.665182 16 H 3.256831 3.784021 2.386228 2.348889 3.035786 11 12 13 14 15 11 C 0.000000 12 H 1.070791 0.000000 13 H 1.074298 1.805666 0.000000 14 C 2.824744 2.653768 3.892993 0.000000 15 H 3.893014 3.688585 4.956690 1.074278 0.000000 16 H 2.653569 2.087041 3.688449 1.070798 1.805619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292982 0.697883 -0.291313 2 6 0 1.293861 -0.696581 -0.290755 3 1 0 1.827626 1.207075 -1.071932 4 1 0 1.829224 -1.205559 -1.071052 5 6 0 -1.530463 0.687243 -0.229785 6 1 0 -2.038060 1.219371 0.552618 7 1 0 -1.425673 1.223153 -1.150909 8 6 0 -1.528756 -0.688983 -0.230903 9 1 0 -2.036355 -1.223021 0.550188 10 1 0 -1.422601 -1.223057 -1.152924 11 6 0 0.427434 1.412663 0.494187 12 1 0 0.123637 1.043885 1.452469 13 1 0 0.355797 2.478568 0.380921 14 6 0 0.428809 -1.412081 0.494562 15 1 0 0.358452 -2.478122 0.381956 16 1 0 0.124751 -1.043156 1.452712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446489 3.6244080 2.3549254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17190 -11.17142 -11.16240 -11.16216 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01477 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79318 -0.71240 -0.67580 -0.63961 -0.59516 Alpha occ. eigenvalues -- -0.56714 -0.56496 -0.51451 -0.50040 -0.48112 Alpha occ. eigenvalues -- -0.47756 -0.30294 -0.30079 Alpha virt. eigenvalues -- 0.14239 0.17295 0.26627 0.28092 0.31648 Alpha virt. eigenvalues -- 0.32849 0.33397 0.33550 0.35652 0.39607 Alpha virt. eigenvalues -- 0.39623 0.43798 0.44668 0.49571 0.53385 Alpha virt. eigenvalues -- 0.60225 0.66365 0.83960 0.88182 0.92833 Alpha virt. eigenvalues -- 0.97473 1.00365 1.00719 1.02719 1.06613 Alpha virt. eigenvalues -- 1.08583 1.08620 1.10666 1.12706 1.18699 Alpha virt. eigenvalues -- 1.20794 1.30189 1.31981 1.32438 1.33312 Alpha virt. eigenvalues -- 1.37301 1.38080 1.39955 1.42609 1.44083 Alpha virt. eigenvalues -- 1.47234 1.52607 1.57282 1.63113 1.67554 Alpha virt. eigenvalues -- 1.78612 1.88065 1.92880 2.21302 2.29931 Alpha virt. eigenvalues -- 2.77271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237749 0.426812 0.406085 -0.038909 -0.028692 0.000492 2 C 0.426812 5.237771 -0.038888 0.406073 -0.023498 0.000116 3 H 0.406085 -0.038888 0.451085 -0.001631 0.000679 -0.000006 4 H -0.038909 0.406073 -0.001631 0.451199 -0.000029 0.000001 5 C -0.028692 -0.023498 0.000679 -0.000029 5.343425 0.392366 6 H 0.000492 0.000116 -0.000006 0.000001 0.392366 0.478576 7 H -0.003430 0.000714 0.000067 0.000006 0.396592 -0.024602 8 C -0.023558 -0.028778 -0.000029 0.000680 0.439536 -0.049421 9 H 0.000117 0.000489 0.000001 -0.000007 -0.049470 -0.002408 10 H 0.000720 -0.003435 0.000006 0.000068 -0.046117 0.002160 11 C 0.464833 -0.101985 -0.038965 0.002421 0.057238 -0.010759 12 H -0.053610 0.000363 0.001900 0.000042 -0.018128 -0.001606 13 H -0.046114 0.003349 -0.002543 -0.000044 -0.005130 -0.000035 14 C -0.101923 0.464769 0.002417 -0.039000 -0.016146 0.001088 15 H 0.003347 -0.046091 -0.000044 -0.002546 0.000407 -0.000009 16 H 0.000359 -0.053665 0.000042 0.001904 -0.004673 0.000161 7 8 9 10 11 12 1 C -0.003430 -0.023558 0.000117 0.000720 0.464833 -0.053610 2 C 0.000714 -0.028778 0.000489 -0.003435 -0.101985 0.000363 3 H 0.000067 -0.000029 0.000001 0.000006 -0.038965 0.001900 4 H 0.000006 0.000680 -0.000007 0.000068 0.002421 0.000042 5 C 0.396592 0.439536 -0.049470 -0.046117 0.057238 -0.018128 6 H -0.024602 -0.049421 -0.002408 0.002160 -0.010759 -0.001606 7 H 0.461786 -0.046125 0.002162 -0.002514 -0.010041 0.000589 8 C -0.046125 5.343393 0.392356 0.396595 -0.016138 -0.004667 9 H 0.002162 0.392356 0.478594 -0.024582 0.001091 0.000159 10 H -0.002514 0.396595 -0.024582 0.461779 0.000840 0.000012 11 C -0.010041 -0.016138 0.001091 0.000840 5.307839 0.400313 12 H 0.000589 -0.004667 0.000159 0.000012 0.400313 0.464815 13 H -0.000222 0.000407 -0.000009 -0.000011 0.391025 -0.024171 14 C 0.000839 0.057301 -0.010801 -0.010057 -0.029694 -0.000056 15 H -0.000011 -0.005138 -0.000035 -0.000220 0.000195 -0.000035 16 H 0.000012 -0.018146 -0.001611 0.000590 -0.000051 0.004266 13 14 15 16 1 C -0.046114 -0.101923 0.003347 0.000359 2 C 0.003349 0.464769 -0.046091 -0.053665 3 H -0.002543 0.002417 -0.000044 0.000042 4 H -0.000044 -0.039000 -0.002546 0.001904 5 C -0.005130 -0.016146 0.000407 -0.004673 6 H -0.000035 0.001088 -0.000009 0.000161 7 H -0.000222 0.000839 -0.000011 0.000012 8 C 0.000407 0.057301 -0.005138 -0.018146 9 H -0.000009 -0.010801 -0.000035 -0.001611 10 H -0.000011 -0.010057 -0.000220 0.000590 11 C 0.391025 -0.029694 0.000195 -0.000051 12 H -0.024171 -0.000056 -0.000035 0.004266 13 H 0.470333 0.000195 -0.000001 -0.000035 14 C 0.000195 5.307983 0.391031 0.400305 15 H -0.000001 0.391031 0.470286 -0.024173 16 H -0.000035 0.400305 -0.024173 0.464925 Mulliken charges: 1 1 C -0.244277 2 C -0.244117 3 H 0.219825 4 H 0.219773 5 C -0.438357 6 H 0.213888 7 H 0.224178 8 C -0.438268 9 H 0.213954 10 H 0.224167 11 C -0.418162 12 H 0.229815 13 H 0.213006 14 C -0.418252 15 H 0.213035 16 H 0.229790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024452 2 C -0.024344 5 C -0.000291 8 C -0.000147 11 C 0.024659 14 C 0.024574 Electronic spatial extent (au): = 597.2163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5711 Y= -0.0005 Z= 0.0653 Tot= 0.5748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4436 YY= -35.8773 ZZ= -37.4453 XY= -0.0044 XZ= -3.1285 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8548 YY= 2.7114 ZZ= 1.1434 XY= -0.0044 XZ= -3.1285 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5908 YYY= -0.0048 ZZZ= 0.4252 XYY= -1.5827 XXY= -0.0007 XXZ= -2.4923 XZZ= -1.1378 YZZ= 0.0016 YYZ= -1.1511 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1234 YYYY= -301.8557 ZZZZ= -99.6051 XXXY= -0.0201 XXXZ= -20.5985 YYYX= -0.0210 YYYZ= -0.0246 ZZZX= -4.3637 ZZZY= 0.0031 XXYY= -119.1694 XXZZ= -80.1924 YYZZ= -69.6713 XXYZ= -0.0081 YYXZ= -5.4913 ZZXY= -0.0025 N-N= 2.275510747742D+02 E-N=-9.934015393428D+02 KE= 2.311827449213D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RHF|3-21G|C6H10|DL2613|30-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||ts_opt||0,1|C,-0.288870696,0.8230865348,-0.1156662492| C,-0.7614773774,2.1350139575,-0.1111623002|H,-0.9391562766,0.048877293 3,-0.4792818268|H,-1.7569415579,2.3186729581,-0.4715173038|C,1.9639296 378,1.6491887006,-1.6050234856|H,2.9464377311,1.4362176366,-1.22780764 12|H,1.5891459293,0.9466884382,-2.3210407741|C,1.4959851098,2.94341409 69,-1.6015183356|H,2.1167883471,3.7333779176,-1.2226838952|H,0.7573400 772,3.2471276043,-2.3148120185|C,1.0391314951,0.5408583181,0.068320867 8|H,1.6464284461,1.1496217613,0.7064354792|H,1.398274235,-0.4623556948 ,-0.0684044456|C,0.0817103499,3.1983863812,0.0765904589|H,-0.281746580 6,4.20091426,-0.0534443793|H,0.9389503702,3.1130819964,0.7125709991||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6032081|RMSD=7.501e-009|RMSF =7.339e-005|Dipole=0.1901993,0.0689501,-0.1010885|Quadrupole=0.5626344 ,1.8214894,-2.3841238,-0.5315012,2.478862,0.9075477|PG=C01 [X(C6H10)]| |@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:17:46 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.chk" ------ ts_opt ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.288870696,0.8230865348,-0.1156662492 C,0,-0.7614773774,2.1350139575,-0.1111623002 H,0,-0.9391562766,0.0488772933,-0.4792818268 H,0,-1.7569415579,2.3186729581,-0.4715173038 C,0,1.9639296378,1.6491887006,-1.6050234856 H,0,2.9464377311,1.4362176366,-1.2278076412 H,0,1.5891459293,0.9466884382,-2.3210407741 C,0,1.4959851098,2.9434140969,-1.6015183356 H,0,2.1167883471,3.7333779176,-1.2226838952 H,0,0.7573400772,3.2471276043,-2.3148120185 C,0,1.0391314951,0.5408583181,0.0683208678 H,0,1.6464284461,1.1496217613,0.7064354792 H,0,1.398274235,-0.4623556948,-0.0684044456 C,0,0.0817103499,3.1983863812,0.0765904589 H,0,-0.2817465806,4.20091426,-0.0534443793 H,0,0.9389503702,3.1130819964,0.7125709991 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3701 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0738 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3762 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2099 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0738 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2094 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2862 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.4584 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 118.9239 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.2757 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.4721 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 118.9129 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.1529 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.7852 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.9989 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 119.9767 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 91.7664 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.1125 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.7474 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 119.9722 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.1548 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.1612 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 90.9865 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 91.8142 calculate D2E/DX2 analytically ! ! A19 A(1,11,5) 101.5738 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 120.8404 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 119.9546 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 85.9154 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 103.4192 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.6544 calculate D2E/DX2 analytically ! ! A25 A(2,14,8) 101.5548 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 119.968 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 120.8151 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 103.4345 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 85.9551 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6508 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -166.6389 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 166.6807 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0408 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -58.8505 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 33.3041 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -171.8944 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 107.7466 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -160.0988 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -5.2973 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 58.8251 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 171.8806 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -33.3593 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -107.7321 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) 5.3234 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 160.0835 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0832 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 153.5756 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.5964 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -153.4902 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0022 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.8302 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.7685 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.7391 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0889 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,1) 172.6423 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 51.9787 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.4089 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,1) -72.1538 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 167.1825 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.795 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,1) 50.5117 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -70.1519 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.4605 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,2) -50.6569 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -175.6186 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 69.9879 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,2) -172.7513 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 62.287 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -52.1065 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,2) 72.0355 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -52.9263 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -167.3197 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 -0.288871 0.823087 -0.115666 2 6 0 -0.761477 2.135014 -0.111162 3 1 0 -0.939156 0.048877 -0.479282 4 1 0 -1.756942 2.318673 -0.471517 5 6 0 1.963930 1.649189 -1.605023 6 1 0 2.946438 1.436218 -1.227808 7 1 0 1.589146 0.946688 -2.321041 8 6 0 1.495985 2.943414 -1.601518 9 1 0 2.116788 3.733378 -1.222684 10 1 0 0.757340 3.247128 -2.314812 11 6 0 1.039131 0.540858 0.068321 12 1 0 1.646428 1.149622 0.706435 13 1 0 1.398274 -0.462356 -0.068404 14 6 0 0.081710 3.198386 0.076590 15 1 0 -0.281747 4.200914 -0.053444 16 1 0 0.938950 3.113082 0.712571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394464 0.000000 3 H 1.074471 2.125805 0.000000 4 H 2.125709 1.074493 2.412635 0.000000 5 C 2.824135 3.145710 3.500885 3.946888 0.000000 6 H 3.475631 3.934952 4.193190 4.844840 1.073765 7 H 2.899293 3.438184 3.254298 4.061943 1.070818 8 C 3.144719 2.823262 3.945589 3.499819 1.376228 9 H 3.934778 3.474861 4.844274 4.191828 2.124475 10 H 3.436099 2.898219 4.059073 3.252903 2.124398 11 C 1.370071 2.411584 2.110814 3.357093 2.209916 12 H 2.127877 2.727173 3.050051 3.786447 2.386046 13 H 2.121569 3.378266 2.427707 4.225164 2.672037 14 C 2.411709 1.370028 3.357167 2.110677 2.961518 15 H 3.378408 2.121654 4.225273 2.427719 3.736544 16 H 2.727196 2.127583 3.786443 3.049751 2.926570 6 7 8 9 10 6 H 0.000000 7 H 1.810259 0.000000 8 C 2.124880 2.124454 0.000000 9 H 2.442394 3.041452 1.073757 0.000000 10 H 3.041894 2.446213 1.070806 1.810327 0.000000 11 C 2.473749 2.485209 2.961309 3.608354 3.616991 12 H 2.348075 3.034811 2.926940 3.258609 3.783906 13 H 2.710278 2.663871 3.736208 4.410533 4.383767 14 C 3.607403 3.618168 2.209351 2.473029 2.485489 15 H 4.409518 4.385455 2.671735 2.709000 2.665182 16 H 3.256831 3.784021 2.386228 2.348889 3.035786 11 12 13 14 15 11 C 0.000000 12 H 1.070791 0.000000 13 H 1.074298 1.805666 0.000000 14 C 2.824744 2.653768 3.892993 0.000000 15 H 3.893014 3.688585 4.956690 1.074278 0.000000 16 H 2.653569 2.087041 3.688449 1.070798 1.805619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292982 0.697883 -0.291313 2 6 0 1.293861 -0.696581 -0.290755 3 1 0 1.827626 1.207075 -1.071932 4 1 0 1.829224 -1.205559 -1.071052 5 6 0 -1.530463 0.687243 -0.229785 6 1 0 -2.038060 1.219371 0.552618 7 1 0 -1.425673 1.223153 -1.150909 8 6 0 -1.528756 -0.688983 -0.230903 9 1 0 -2.036355 -1.223021 0.550188 10 1 0 -1.422601 -1.223057 -1.152924 11 6 0 0.427434 1.412663 0.494187 12 1 0 0.123637 1.043885 1.452469 13 1 0 0.355797 2.478568 0.380921 14 6 0 0.428809 -1.412081 0.494562 15 1 0 0.358452 -2.478122 0.381956 16 1 0 0.124751 -1.043156 1.452712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446489 3.6244080 2.3549254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5510747742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\ts_opt.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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208141 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.05D-05 2.18D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.86D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.44D-09 1.22D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.22D-10 2.29D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-12 2.53D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-02 9.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-12 2.60D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17190 -11.17142 -11.16240 -11.16216 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01477 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79318 -0.71240 -0.67580 -0.63961 -0.59516 Alpha occ. eigenvalues -- -0.56714 -0.56496 -0.51451 -0.50040 -0.48112 Alpha occ. eigenvalues -- -0.47756 -0.30294 -0.30079 Alpha virt. eigenvalues -- 0.14239 0.17295 0.26627 0.28092 0.31648 Alpha virt. eigenvalues -- 0.32849 0.33397 0.33550 0.35652 0.39607 Alpha virt. eigenvalues -- 0.39623 0.43798 0.44668 0.49571 0.53385 Alpha virt. eigenvalues -- 0.60225 0.66365 0.83960 0.88182 0.92833 Alpha virt. eigenvalues -- 0.97473 1.00365 1.00719 1.02719 1.06613 Alpha virt. eigenvalues -- 1.08583 1.08620 1.10666 1.12706 1.18699 Alpha virt. eigenvalues -- 1.20794 1.30189 1.31980 1.32438 1.33312 Alpha virt. eigenvalues -- 1.37301 1.38080 1.39955 1.42609 1.44083 Alpha virt. eigenvalues -- 1.47234 1.52607 1.57282 1.63113 1.67554 Alpha virt. eigenvalues -- 1.78612 1.88065 1.92880 2.21302 2.29931 Alpha virt. eigenvalues -- 2.77271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237749 0.426812 0.406085 -0.038909 -0.028692 0.000492 2 C 0.426812 5.237771 -0.038888 0.406073 -0.023498 0.000116 3 H 0.406085 -0.038888 0.451084 -0.001631 0.000679 -0.000006 4 H -0.038909 0.406073 -0.001631 0.451199 -0.000029 0.000001 5 C -0.028692 -0.023498 0.000679 -0.000029 5.343425 0.392366 6 H 0.000492 0.000116 -0.000006 0.000001 0.392366 0.478576 7 H -0.003430 0.000714 0.000067 0.000006 0.396592 -0.024602 8 C -0.023558 -0.028778 -0.000029 0.000680 0.439536 -0.049421 9 H 0.000117 0.000489 0.000001 -0.000007 -0.049470 -0.002408 10 H 0.000720 -0.003435 0.000006 0.000068 -0.046117 0.002160 11 C 0.464833 -0.101985 -0.038965 0.002421 0.057238 -0.010759 12 H -0.053610 0.000363 0.001900 0.000042 -0.018128 -0.001606 13 H -0.046114 0.003349 -0.002543 -0.000044 -0.005130 -0.000035 14 C -0.101923 0.464769 0.002417 -0.039000 -0.016146 0.001088 15 H 0.003347 -0.046091 -0.000044 -0.002546 0.000407 -0.000009 16 H 0.000359 -0.053665 0.000042 0.001904 -0.004673 0.000161 7 8 9 10 11 12 1 C -0.003430 -0.023558 0.000117 0.000720 0.464833 -0.053610 2 C 0.000714 -0.028778 0.000489 -0.003435 -0.101985 0.000363 3 H 0.000067 -0.000029 0.000001 0.000006 -0.038965 0.001900 4 H 0.000006 0.000680 -0.000007 0.000068 0.002421 0.000042 5 C 0.396592 0.439536 -0.049470 -0.046117 0.057238 -0.018128 6 H -0.024602 -0.049421 -0.002408 0.002160 -0.010759 -0.001606 7 H 0.461786 -0.046125 0.002162 -0.002514 -0.010041 0.000589 8 C -0.046125 5.343393 0.392356 0.396595 -0.016138 -0.004667 9 H 0.002162 0.392356 0.478594 -0.024582 0.001091 0.000159 10 H -0.002514 0.396595 -0.024582 0.461779 0.000840 0.000012 11 C -0.010041 -0.016138 0.001091 0.000840 5.307839 0.400313 12 H 0.000589 -0.004667 0.000159 0.000012 0.400313 0.464815 13 H -0.000222 0.000407 -0.000009 -0.000011 0.391025 -0.024171 14 C 0.000839 0.057302 -0.010801 -0.010057 -0.029694 -0.000056 15 H -0.000011 -0.005138 -0.000035 -0.000220 0.000195 -0.000035 16 H 0.000012 -0.018146 -0.001611 0.000590 -0.000051 0.004266 13 14 15 16 1 C -0.046114 -0.101923 0.003347 0.000359 2 C 0.003349 0.464769 -0.046091 -0.053665 3 H -0.002543 0.002417 -0.000044 0.000042 4 H -0.000044 -0.039000 -0.002546 0.001904 5 C -0.005130 -0.016146 0.000407 -0.004673 6 H -0.000035 0.001088 -0.000009 0.000161 7 H -0.000222 0.000839 -0.000011 0.000012 8 C 0.000407 0.057302 -0.005138 -0.018146 9 H -0.000009 -0.010801 -0.000035 -0.001611 10 H -0.000011 -0.010057 -0.000220 0.000590 11 C 0.391025 -0.029694 0.000195 -0.000051 12 H -0.024171 -0.000056 -0.000035 0.004266 13 H 0.470333 0.000195 -0.000001 -0.000035 14 C 0.000195 5.307983 0.391031 0.400305 15 H -0.000001 0.391031 0.470286 -0.024173 16 H -0.000035 0.400305 -0.024173 0.464925 Mulliken charges: 1 1 C -0.244277 2 C -0.244117 3 H 0.219825 4 H 0.219773 5 C -0.438357 6 H 0.213888 7 H 0.224178 8 C -0.438268 9 H 0.213954 10 H 0.224167 11 C -0.418162 12 H 0.229815 13 H 0.213006 14 C -0.418252 15 H 0.213035 16 H 0.229790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024452 2 C -0.024344 5 C -0.000290 8 C -0.000147 11 C 0.024659 14 C 0.024574 APT charges: 1 1 C -0.109272 2 C -0.109301 3 H 0.029521 4 H 0.029464 5 C -0.048257 6 H 0.023891 7 H 0.009128 8 C -0.047928 9 H 0.023968 10 H 0.008995 11 C 0.065956 12 H 0.012585 13 H 0.016376 14 C 0.065943 15 H 0.016437 16 H 0.012494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079751 2 C -0.079836 5 C -0.015237 8 C -0.014965 11 C 0.094916 14 C 0.094874 Electronic spatial extent (au): = 597.2163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5711 Y= -0.0005 Z= 0.0653 Tot= 0.5748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4436 YY= -35.8773 ZZ= -37.4453 XY= -0.0044 XZ= -3.1285 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8548 YY= 2.7114 ZZ= 1.1434 XY= -0.0044 XZ= -3.1285 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5908 YYY= -0.0048 ZZZ= 0.4252 XYY= -1.5827 XXY= -0.0007 XXZ= -2.4923 XZZ= -1.1378 YZZ= 0.0016 YYZ= -1.1511 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1234 YYYY= -301.8557 ZZZZ= -99.6051 XXXY= -0.0201 XXXZ= -20.5985 YYYX= -0.0211 YYYZ= -0.0246 ZZZX= -4.3637 ZZZY= 0.0031 XXYY= -119.1694 XXZZ= -80.1924 YYZZ= -69.6713 XXYZ= -0.0081 YYXZ= -5.4913 ZZXY= -0.0025 N-N= 2.275510747742D+02 E-N=-9.934015397652D+02 KE= 2.311827450217D+02 Exact polarizability: 65.859 -0.016 73.842 -7.834 -0.004 45.352 Approx polarizability: 63.451 -0.021 72.918 -9.105 -0.003 42.233 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 --- -818.6476 0.0007 0.0007 0.0008 3.8239 6.0224 Low frequencies --- 10.0299 167.4430 284.3543 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8838680 2.3414059 1.2174812 Diagonal vibrational hyperpolarizability: -63.0759882 0.0391423 4.2976232 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 -- -818.6476 167.4418 284.3542 Red. masses -- 7.0109 2.0104 4.4046 Frc consts -- 2.7683 0.0332 0.2098 IR Inten -- 9.3479 0.6977 1.1386 Raman Activ -- 186.0531 0.1517 5.9231 Depolar (P) -- 0.4424 0.7499 0.7500 Depolar (U) -- 0.6134 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.04 0.01 -0.02 -0.05 -0.12 -0.05 -0.06 2 6 0.02 0.10 -0.04 -0.01 -0.02 0.05 0.12 -0.05 0.06 3 1 0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 -0.02 -0.11 4 1 0.12 0.00 0.09 0.00 -0.09 0.10 0.23 -0.02 0.11 5 6 0.32 0.14 0.11 -0.07 -0.02 0.17 0.06 0.19 0.07 6 1 -0.20 -0.04 -0.09 -0.04 -0.27 0.36 0.03 0.13 0.11 7 1 -0.20 -0.02 -0.05 -0.21 0.23 0.30 -0.04 0.26 0.09 8 6 0.32 -0.14 0.11 0.07 -0.02 -0.17 -0.06 0.19 -0.07 9 1 -0.20 0.04 -0.09 0.04 -0.27 -0.36 -0.03 0.13 -0.11 10 1 -0.19 0.02 -0.05 0.21 0.23 -0.30 0.04 0.26 -0.09 11 6 -0.33 -0.09 -0.08 0.05 0.04 -0.06 -0.24 -0.15 -0.09 12 1 0.24 0.08 0.18 0.10 0.12 -0.02 -0.06 -0.12 -0.02 13 1 -0.11 -0.06 -0.02 0.05 0.03 -0.14 -0.35 -0.16 -0.11 14 6 -0.33 0.09 -0.08 -0.05 0.04 0.06 0.24 -0.15 0.09 15 1 -0.11 0.06 -0.02 -0.05 0.03 0.14 0.35 -0.16 0.11 16 1 0.24 -0.08 0.18 -0.10 0.12 0.02 0.06 -0.12 0.02 4 5 6 A A A Frequencies -- 324.5786 427.1952 476.6409 Red. masses -- 2.7565 2.5596 2.6329 Frc consts -- 0.1711 0.2752 0.3524 IR Inten -- 0.5670 0.2494 3.0107 Raman Activ -- 10.2441 8.2559 7.0642 Depolar (P) -- 0.6214 0.7170 0.7500 Depolar (U) -- 0.7665 0.8351 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 3 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 4 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 5 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 6 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 7 1 -0.27 0.00 0.05 0.09 -0.01 0.01 0.33 -0.06 0.08 8 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 9 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 10 1 -0.27 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 11 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 12 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 13 1 -0.03 0.03 -0.27 0.04 0.20 -0.33 -0.14 0.01 -0.05 14 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 15 1 -0.03 -0.03 -0.27 0.04 -0.20 -0.33 0.14 0.01 0.05 16 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 7 8 9 A A A Frequencies -- 567.5060 668.8541 730.5773 Red. masses -- 2.6478 2.0084 1.1032 Frc consts -- 0.5024 0.5294 0.3469 IR Inten -- 0.5568 0.2312 4.0919 Raman Activ -- 6.5486 1.1983 15.1552 Depolar (P) -- 0.7500 0.7500 0.5984 Depolar (U) -- 0.8571 0.8571 0.7487 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 2 6 -0.13 0.00 -0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 3 1 0.37 0.05 0.33 0.24 0.02 -0.07 -0.04 0.00 0.01 4 1 -0.37 0.05 -0.33 -0.24 0.02 0.07 -0.04 0.00 0.01 5 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 6 1 0.14 -0.05 0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 7 1 0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 8 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 9 1 -0.14 -0.05 -0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 10 1 -0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 11 6 -0.09 0.02 -0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 12 1 -0.28 0.14 -0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 13 1 0.01 0.03 -0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 14 6 0.09 0.02 0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 15 1 -0.01 0.03 0.15 0.11 -0.04 -0.33 0.00 0.00 0.05 16 1 0.28 0.14 0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 10 11 12 A A A Frequencies -- 789.5751 867.7081 896.3703 Red. masses -- 1.2067 1.2979 1.4425 Frc consts -- 0.4433 0.5758 0.6829 IR Inten -- 45.8157 0.7315 1.1369 Raman Activ -- 9.6445 107.6964 4.5607 Depolar (P) -- 0.6661 0.2150 0.7500 Depolar (U) -- 0.7996 0.3539 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 0.11 0.03 0.05 2 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 3 1 0.37 0.04 0.28 0.04 0.04 0.07 -0.09 -0.01 -0.12 4 1 0.37 -0.04 0.28 0.04 -0.04 0.07 0.09 -0.01 0.12 5 6 0.01 0.01 0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 6 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 -0.11 0.02 -0.05 7 1 -0.02 0.00 0.00 0.38 -0.06 0.09 0.01 -0.02 -0.03 8 6 0.01 -0.01 0.01 0.05 0.06 0.04 0.04 0.02 0.01 9 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 0.11 0.02 0.05 10 1 -0.02 0.00 0.00 0.38 0.06 0.09 -0.01 -0.02 0.03 11 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 0.02 -0.04 0.02 12 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 0.29 0.13 0.18 13 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 -0.44 -0.11 -0.32 14 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 15 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 0.44 -0.11 0.32 16 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 -0.29 0.13 -0.18 13 14 15 A A A Frequencies -- 966.2795 1045.2299 1090.2701 Red. masses -- 1.0262 1.7378 1.2142 Frc consts -- 0.5645 1.1186 0.8503 IR Inten -- 0.4634 16.8457 18.8363 Raman Activ -- 7.4075 11.2968 6.5105 Depolar (P) -- 0.6238 0.0494 0.1016 Depolar (U) -- 0.7683 0.0941 0.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 2 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 3 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 4 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 5 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 6 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 7 1 0.10 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 8 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 9 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 10 1 0.10 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 12 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 13 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 14 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 15 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 16 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 16 17 18 A A A Frequencies -- 1097.8320 1115.8464 1145.8812 Red. masses -- 1.1646 1.1516 1.2008 Frc consts -- 0.8270 0.8448 0.9290 IR Inten -- 15.9750 0.6307 12.5567 Raman Activ -- 1.8856 0.4161 0.8699 Depolar (P) -- 0.7497 0.7495 0.7500 Depolar (U) -- 0.8570 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 2 6 0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 3 1 -0.03 0.04 0.02 0.20 0.02 0.14 0.43 0.09 0.34 4 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 5 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 6 1 0.44 0.08 0.21 -0.28 0.07 -0.15 0.08 -0.02 0.04 7 1 0.12 0.11 0.06 0.54 0.00 0.12 -0.25 -0.01 -0.06 8 6 0.05 -0.01 0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 9 1 -0.44 0.08 -0.21 0.28 0.07 0.15 -0.08 -0.02 -0.04 10 1 -0.12 0.11 -0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 11 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.02 12 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 13 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 14 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 15 1 0.27 -0.04 0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 16 1 0.30 -0.07 0.13 0.06 0.00 0.02 -0.20 0.09 -0.13 19 20 21 A A A Frequencies -- 1176.1621 1176.5206 1213.2919 Red. masses -- 1.3021 1.1910 1.4725 Frc consts -- 1.0613 0.9713 1.2772 IR Inten -- 4.4651 55.3062 1.0140 Raman Activ -- 0.8005 1.2526 12.8946 Depolar (P) -- 0.7207 0.5466 0.1316 Depolar (U) -- 0.8377 0.7068 0.2326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 0.07 0.08 -0.05 2 6 0.01 -0.02 0.01 0.00 0.01 0.03 0.07 -0.08 -0.05 3 1 -0.04 0.01 -0.03 0.04 -0.14 -0.03 -0.17 0.46 0.02 4 1 0.01 -0.07 0.04 0.05 0.13 -0.01 -0.17 -0.46 0.02 5 6 0.09 0.02 0.04 -0.03 0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.38 -0.13 -0.16 0.19 0.08 0.08 0.14 0.06 0.06 7 1 -0.34 -0.11 -0.10 0.23 0.12 0.08 0.12 0.06 0.04 8 6 -0.06 0.02 -0.02 -0.07 0.00 -0.03 -0.02 -0.01 -0.01 9 1 0.23 -0.07 0.09 0.35 -0.13 0.14 0.14 -0.06 0.06 10 1 0.16 -0.03 0.04 0.36 -0.15 0.11 0.12 -0.06 0.05 11 6 0.07 0.02 0.05 -0.03 0.01 -0.03 -0.07 0.01 0.04 12 1 -0.50 -0.08 -0.18 0.31 -0.05 0.06 -0.17 0.26 0.11 13 1 -0.31 -0.03 -0.15 0.06 0.04 0.14 0.28 0.04 -0.01 14 6 -0.05 0.02 -0.03 -0.06 0.00 -0.05 -0.07 -0.01 0.04 15 1 0.23 -0.01 0.05 0.20 -0.05 0.19 0.28 -0.04 -0.01 16 1 0.26 -0.09 0.12 0.51 0.00 0.14 -0.17 -0.26 0.11 22 23 24 A A A Frequencies -- 1230.8725 1349.0138 1386.9139 Red. masses -- 1.5185 1.8571 1.5015 Frc consts -- 1.3554 1.9912 1.7017 IR Inten -- 0.4107 0.6845 0.0017 Raman Activ -- 5.5549 41.2967 1.6147 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 2 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 3 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 4 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 5 6 -0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 6 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.09 0.35 -0.07 7 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 8 6 0.01 0.00 0.01 -0.02 -0.18 -0.01 0.03 0.00 -0.10 9 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 10 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 11 6 -0.04 0.12 0.01 0.02 0.02 0.05 0.05 0.01 -0.06 12 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 13 1 -0.39 0.13 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 14 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 15 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 16 1 -0.21 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.20 0.11 25 26 27 A A A Frequencies -- 1401.2387 1438.3698 1597.4290 Red. masses -- 1.4798 1.5601 1.2301 Frc consts -- 1.7119 1.9017 1.8495 IR Inten -- 0.0240 0.4916 2.9595 Raman Activ -- 4.8648 5.5207 5.3722 Depolar (P) -- 0.7500 0.2957 0.7500 Depolar (U) -- 0.8571 0.4565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 2 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 3 1 0.16 -0.27 -0.18 -0.21 0.44 0.23 0.13 -0.37 -0.10 4 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 5 6 -0.03 0.00 0.08 0.01 0.09 0.01 0.00 0.00 0.00 6 1 0.17 0.33 -0.02 -0.07 0.15 -0.08 -0.01 0.00 -0.01 7 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 8 6 0.03 0.00 -0.08 0.01 -0.09 0.00 0.00 0.00 0.00 9 1 -0.17 0.33 0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 10 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 11 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 12 1 -0.21 0.21 0.11 0.22 -0.21 -0.10 0.10 -0.34 -0.09 13 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 14 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 15 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 16 1 0.21 0.21 -0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 28 29 30 A A A Frequencies -- 1633.1027 1634.0692 1690.3143 Red. masses -- 1.1065 1.8258 1.2482 Frc consts -- 1.7388 2.8723 2.1012 IR Inten -- 2.7706 7.5416 3.6746 Raman Activ -- 4.4696 11.8032 12.2615 Depolar (P) -- 0.7499 0.4579 0.5206 Depolar (U) -- 0.8571 0.6281 0.6847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 3 1 -0.01 0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 4 1 0.00 0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 5 6 0.01 -0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 6 1 -0.01 0.38 -0.30 -0.05 0.16 -0.14 -0.02 0.26 -0.25 7 1 -0.19 0.40 0.24 -0.14 0.16 0.08 -0.17 0.26 0.18 8 6 -0.01 -0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 9 1 0.01 0.39 0.31 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 10 1 0.19 0.40 -0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 11 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 12 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 13 1 -0.01 0.00 0.01 0.26 -0.06 -0.33 -0.13 0.00 0.31 14 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 15 1 0.00 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 16 1 -0.01 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 31 32 33 A A A Frequencies -- 1724.5582 1736.2568 3315.6396 Red. masses -- 1.8358 2.0124 1.0596 Frc consts -- 3.2168 3.5743 6.8635 IR Inten -- 2.7766 2.7302 1.9019 Raman Activ -- 16.5876 9.2021 7.3594 Depolar (P) -- 0.7290 0.7500 0.7499 Depolar (U) -- 0.8433 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 2 6 -0.04 -0.11 0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 3 1 0.08 -0.12 -0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 4 1 0.07 0.12 -0.04 -0.10 -0.36 0.06 0.15 -0.14 -0.21 5 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 6 1 -0.04 -0.22 0.21 -0.01 0.00 -0.01 0.21 -0.22 -0.34 7 1 0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 8 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 9 1 -0.04 0.22 0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 10 1 0.11 0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 11 6 0.05 -0.07 -0.06 0.08 -0.08 -0.09 0.01 -0.02 -0.01 12 1 -0.07 0.39 0.09 -0.07 0.39 0.04 -0.05 -0.07 0.16 13 1 -0.10 -0.05 0.27 -0.16 -0.07 0.34 -0.02 0.30 -0.04 14 6 0.05 0.07 -0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 15 1 -0.10 0.05 0.26 0.16 -0.07 -0.35 0.02 0.30 0.04 16 1 -0.07 -0.38 0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 34 35 36 A A A Frequencies -- 3319.2123 3323.5569 3331.6937 Red. masses -- 1.0705 1.0626 1.0704 Frc consts -- 6.9491 6.9158 7.0002 IR Inten -- 0.8210 11.1459 32.0717 Raman Activ -- 73.6826 76.8788 7.9217 Depolar (P) -- 0.7500 0.5759 0.7499 Depolar (U) -- 0.8571 0.7309 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.01 0.02 0.01 -0.02 2 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 -0.02 0.01 0.02 3 1 -0.26 -0.24 0.37 -0.13 -0.12 0.19 -0.18 -0.17 0.26 4 1 0.26 -0.24 -0.38 -0.13 0.13 0.19 0.18 -0.17 -0.26 5 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 1 -0.17 0.18 0.27 0.06 -0.07 -0.10 0.07 -0.07 -0.11 7 1 0.03 0.11 -0.20 -0.01 -0.04 0.08 -0.01 -0.05 0.10 8 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.17 0.18 -0.27 0.07 0.07 -0.11 -0.06 -0.07 0.10 10 1 -0.03 0.11 0.20 -0.01 0.05 0.08 0.01 -0.05 -0.09 11 6 0.00 -0.01 0.00 0.01 -0.04 -0.02 -0.01 0.03 0.02 12 1 -0.02 -0.02 0.04 -0.10 -0.13 0.29 0.10 0.13 -0.31 13 1 -0.01 0.21 -0.02 -0.04 0.54 -0.07 0.03 -0.45 0.06 14 6 0.00 -0.02 0.00 0.01 0.04 -0.02 0.01 0.03 -0.02 15 1 0.01 0.21 0.03 -0.04 -0.53 -0.07 -0.03 -0.46 -0.06 16 1 0.02 -0.02 -0.04 -0.10 0.12 0.28 -0.11 0.13 0.31 37 38 39 A A A Frequencies -- 3334.7751 3348.0145 3395.4685 Red. masses -- 1.0653 1.0901 1.1116 Frc consts -- 6.9803 7.1991 7.5508 IR Inten -- 12.9394 14.1770 0.4488 Raman Activ -- 127.5888 227.8551 57.9826 Depolar (P) -- 0.0864 0.1184 0.7500 Depolar (U) -- 0.1591 0.2118 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 3 1 -0.06 -0.06 0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 4 1 -0.06 0.06 0.09 -0.31 0.30 0.45 -0.02 0.02 0.02 5 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 6 1 -0.26 0.27 0.41 0.03 -0.03 -0.04 -0.16 0.18 0.25 7 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 8 6 0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 9 1 -0.26 -0.27 0.41 0.02 0.03 -0.04 0.16 0.17 -0.25 10 1 0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 11 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 12 1 -0.01 -0.01 0.03 0.07 0.09 -0.21 0.06 0.06 -0.17 13 1 -0.01 0.13 -0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 14 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 15 1 -0.01 -0.13 -0.02 0.01 0.19 0.02 0.01 0.14 0.01 16 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 40 41 42 A A A Frequencies -- 3408.2763 3408.9552 3425.4176 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6124 7.6130 7.7080 IR Inten -- 12.8978 4.7481 20.2636 Raman Activ -- 14.1206 80.9392 37.7783 Depolar (P) -- 0.7499 0.7157 0.6938 Depolar (U) -- 0.8570 0.8343 0.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.04 -0.03 0.06 0.05 0.05 -0.08 0.01 0.01 -0.01 4 1 0.04 -0.04 -0.06 0.05 -0.05 -0.07 0.01 -0.01 -0.01 5 6 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.06 6 1 -0.07 0.07 0.11 -0.03 0.04 0.05 0.18 -0.20 -0.28 7 1 -0.02 -0.10 0.16 -0.02 -0.07 0.12 0.06 0.29 -0.48 8 6 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.02 0.01 0.06 9 1 0.07 0.07 -0.10 -0.04 -0.04 0.05 0.18 0.20 -0.28 10 1 0.02 -0.09 -0.16 -0.02 0.08 0.13 0.06 -0.29 -0.48 11 6 0.01 0.04 -0.04 -0.01 -0.05 0.05 0.00 -0.01 0.01 12 1 -0.16 -0.19 0.48 0.17 0.20 -0.51 0.04 0.05 -0.12 13 1 0.03 -0.35 0.03 -0.03 0.38 -0.04 -0.01 0.08 -0.01 14 6 -0.01 0.05 0.05 -0.01 0.05 0.04 0.00 0.01 0.01 15 1 -0.03 -0.36 -0.03 -0.03 -0.36 -0.04 -0.01 -0.08 -0.01 16 1 0.17 -0.20 -0.50 0.17 -0.19 -0.49 0.04 -0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.04809 497.94097 766.36874 X 0.99975 -0.00020 -0.02223 Y 0.00020 1.00000 -0.00001 Z 0.02223 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21331 0.17394 0.11302 Rotational constants (GHZ): 4.44465 3.62441 2.35493 1 imaginary frequencies ignored. Zero-point vibrational energy 398722.9 (Joules/Mol) 95.29706 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 240.91 409.12 467.00 614.64 685.78 (Kelvin) 816.51 962.33 1051.14 1136.02 1248.44 1289.68 1390.26 1503.85 1568.65 1579.53 1605.45 1648.67 1692.23 1692.75 1745.65 1770.95 1940.93 1995.46 2016.07 2069.49 2298.34 2349.67 2351.06 2431.98 2481.25 2498.08 4770.46 4775.60 4781.85 4793.56 4797.99 4817.04 4885.32 4903.74 4904.72 4928.41 Zero-point correction= 0.151866 (Hartree/Particle) Thermal correction to Energy= 0.157552 Thermal correction to Enthalpy= 0.158496 Thermal correction to Gibbs Free Energy= 0.122929 Sum of electronic and zero-point Energies= -231.451343 Sum of electronic and thermal Energies= -231.445656 Sum of electronic and thermal Enthalpies= -231.444712 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.865 21.702 74.857 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.088 15.741 9.187 Vibration 1 0.624 1.883 2.464 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.719 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286249D-56 -56.543256 -130.195659 Total V=0 0.204123D+14 13.309891 30.647157 Vib (Bot) 0.695030D-69 -69.157996 -159.242172 Vib (Bot) 1 0.120456D+01 0.080827 0.186111 Vib (Bot) 2 0.674572D+00 -0.170971 -0.393676 Vib (Bot) 3 0.577566D+00 -0.238399 -0.548933 Vib (Bot) 4 0.408758D+00 -0.388534 -0.894633 Vib (Bot) 5 0.351895D+00 -0.453587 -1.044422 Vib (Bot) 6 0.271864D+00 -0.565648 -1.302454 Vib (V=0) 0.495622D+01 0.695151 1.600644 Vib (V=0) 1 0.180421D+01 0.256286 0.590121 Vib (V=0) 2 0.133967D+01 0.126998 0.292424 Vib (V=0) 3 0.126393D+01 0.101721 0.234222 Vib (V=0) 4 0.114582D+01 0.059116 0.136120 Vib (V=0) 5 0.111142D+01 0.045877 0.105635 Vib (V=0) 6 0.106913D+01 0.029031 0.066846 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140910D+06 5.148943 11.855879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053101 0.000069226 0.000128581 2 6 -0.000075932 -0.000057935 -0.000028575 3 1 0.000007562 0.000009672 0.000001984 4 1 0.000013849 -0.000005193 -0.000000180 5 6 -0.000182924 0.000208390 0.000067078 6 1 0.000013380 0.000080955 -0.000019865 7 1 -0.000019958 0.000019303 0.000010875 8 6 0.000211279 -0.000241267 0.000035261 9 1 0.000013349 0.000000622 -0.000000014 10 1 -0.000009930 -0.000019826 0.000015439 11 6 -0.000040890 -0.000045553 -0.000138501 12 1 -0.000026054 -0.000000929 -0.000001009 13 1 0.000007662 0.000005232 0.000007799 14 6 0.000031219 -0.000039615 -0.000043312 15 1 -0.000012777 0.000002634 -0.000009080 16 1 0.000017065 0.000014283 -0.000026481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241267 RMS 0.000073384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327700 RMS 0.000042172 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 --- -0.07239 0.00229 0.01415 0.01503 0.01850 Eigenvalues --- 0.02139 0.02468 0.02968 0.03365 0.03369 Eigenvalues --- 0.03854 0.03919 0.04374 0.05596 0.06056 Eigenvalues --- 0.06091 0.06479 0.06619 0.06806 0.06932 Eigenvalues --- 0.07562 0.08189 0.09011 0.12011 0.14428 Eigenvalues --- 0.15038 0.17351 0.20694 0.38452 0.39307 Eigenvalues --- 0.39341 0.39535 0.39624 0.39644 0.39764 Eigenvalues --- 0.40460 0.40571 0.40577 0.40857 0.51053 Eigenvalues --- 0.51566 0.55903 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D6 1 -0.57697 -0.57668 0.17682 -0.17642 0.16142 D13 R8 D9 D16 R1 1 -0.16138 0.15247 0.14433 -0.14425 -0.13817 Angle between quadratic step and forces= 72.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079988 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 -0.00006 0.00000 -0.00003 -0.00003 2.63512 R2 2.03046 -0.00001 0.00000 0.00000 0.00000 2.03045 R3 2.58906 -0.00006 0.00000 -0.00011 -0.00011 2.58895 R4 2.03050 -0.00001 0.00000 -0.00004 -0.00004 2.03045 R5 2.58898 0.00003 0.00000 -0.00003 -0.00003 2.58895 R6 2.02912 -0.00001 0.00000 0.00000 0.00000 2.02912 R7 2.02355 -0.00001 0.00000 -0.00004 -0.00004 2.02351 R8 2.60069 -0.00033 0.00000 -0.00066 -0.00066 2.60004 R9 4.17614 -0.00002 0.00000 -0.00067 -0.00067 4.17547 R10 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R11 2.02353 -0.00001 0.00000 -0.00002 -0.00002 2.02351 R12 4.17507 -0.00003 0.00000 0.00040 0.00040 4.17547 R13 2.02350 -0.00002 0.00000 -0.00001 -0.00001 2.02349 R14 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03011 R15 2.03009 0.00001 0.00000 0.00002 0.00002 2.03011 R16 2.02352 0.00000 0.00000 -0.00002 -0.00002 2.02349 A1 2.06448 -0.00001 0.00000 -0.00022 -0.00022 2.06427 A2 2.11985 0.00001 0.00000 0.00024 0.00024 2.12008 A3 2.07561 0.00000 0.00000 -0.00014 -0.00014 2.07547 A4 2.06430 0.00002 0.00000 -0.00003 -0.00003 2.06427 A5 2.12009 -0.00005 0.00000 0.00000 0.00000 2.12008 A6 2.07542 0.00003 0.00000 0.00005 0.00005 2.07547 A7 2.00980 0.00003 0.00000 0.00025 0.00025 2.01004 A8 2.09065 -0.00005 0.00000 -0.00054 -0.00054 2.09010 A9 1.58823 0.00002 0.00000 0.00031 0.00031 1.58854 A10 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A11 1.60162 -0.00003 0.00000 -0.00009 -0.00009 1.60154 A12 1.90437 0.00005 0.00000 0.00052 0.00052 1.90489 A13 2.08999 0.00001 0.00000 0.00012 0.00012 2.09010 A14 2.09391 -0.00001 0.00000 0.00006 0.00006 2.09397 A15 1.90511 -0.00001 0.00000 -0.00022 -0.00022 1.90489 A16 2.00994 0.00001 0.00000 0.00010 0.00010 2.01004 A17 1.58801 0.00002 0.00000 0.00053 0.00053 1.58854 A18 1.60246 -0.00001 0.00000 -0.00092 -0.00092 1.60154 A19 1.77280 0.00003 0.00000 0.00037 0.00037 1.77317 A20 2.10906 -0.00002 0.00000 -0.00029 -0.00029 2.10877 A21 2.09360 0.00001 0.00000 0.00013 0.00013 2.09373 A22 1.49951 -0.00003 0.00000 -0.00015 -0.00015 1.49935 A23 1.80501 0.00002 0.00000 0.00017 0.00017 1.80517 A24 2.00110 0.00001 0.00000 -0.00003 -0.00003 2.00107 A25 1.77247 0.00005 0.00000 0.00070 0.00070 1.77317 A26 2.09384 -0.00002 0.00000 -0.00010 -0.00010 2.09373 A27 2.10862 0.00001 0.00000 0.00015 0.00015 2.10878 A28 1.80527 -0.00001 0.00000 -0.00010 -0.00010 1.80517 A29 1.50020 -0.00005 0.00000 -0.00085 -0.00085 1.49935 A30 2.00103 0.00000 0.00000 0.00003 0.00003 2.00107 D1 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90840 0.00002 0.00000 -0.00009 -0.00009 -2.90849 D3 2.90913 -0.00002 0.00000 -0.00064 -0.00064 2.90849 D4 0.00071 -0.00001 0.00000 -0.00071 -0.00071 0.00000 D5 -1.02714 0.00006 0.00000 0.00093 0.00093 -1.02620 D6 0.58127 0.00004 0.00000 0.00091 0.00091 0.58217 D7 -3.00012 0.00002 0.00000 0.00040 0.00040 -2.99972 D8 1.88053 0.00003 0.00000 0.00030 0.00030 1.88083 D9 -2.79425 0.00001 0.00000 0.00027 0.00027 -2.79398 D10 -0.09246 -0.00001 0.00000 -0.00023 -0.00023 -0.09269 D11 1.02669 -0.00003 0.00000 -0.00049 -0.00049 1.02620 D12 2.99988 -0.00001 0.00000 -0.00016 -0.00016 2.99972 D13 -0.58223 0.00000 0.00000 0.00006 0.00006 -0.58217 D14 -1.88028 -0.00002 0.00000 -0.00055 -0.00055 -1.88083 D15 0.09291 0.00001 0.00000 -0.00022 -0.00022 0.09269 D16 2.79398 0.00001 0.00000 0.00000 0.00000 2.79398 D17 0.00145 -0.00002 0.00000 -0.00145 -0.00145 0.00000 D18 2.68040 -0.00002 0.00000 -0.00074 -0.00074 2.67966 D19 -1.79064 -0.00004 0.00000 -0.00202 -0.00202 -1.79266 D20 -2.67891 0.00001 0.00000 -0.00075 -0.00075 -2.67966 D21 0.00004 0.00002 0.00000 -0.00004 -0.00004 0.00000 D22 1.81218 -0.00001 0.00000 -0.00132 -0.00132 1.81086 D23 1.79365 0.00001 0.00000 -0.00098 -0.00098 1.79267 D24 -1.81059 0.00002 0.00000 -0.00027 -0.00027 -1.81085 D25 0.00155 -0.00001 0.00000 -0.00155 -0.00155 0.00000 D26 3.01318 -0.00004 0.00000 0.00038 0.00038 3.01356 D27 0.90720 -0.00002 0.00000 0.00069 0.00069 0.90789 D28 -1.08924 -0.00001 0.00000 0.00075 0.00075 -1.08849 D29 -1.25932 -0.00001 0.00000 0.00064 0.00064 -1.25868 D30 2.91789 0.00002 0.00000 0.00095 0.00095 2.91884 D31 0.92145 0.00002 0.00000 0.00101 0.00101 0.92246 D32 0.88160 0.00000 0.00000 0.00072 0.00072 0.88231 D33 -1.22438 0.00002 0.00000 0.00103 0.00103 -1.22335 D34 3.06236 0.00002 0.00000 0.00109 0.00109 3.06345 D35 -0.88413 0.00001 0.00000 0.00181 0.00181 -0.88232 D36 -3.06512 0.00001 0.00000 0.00167 0.00167 -3.06346 D37 1.22152 0.00002 0.00000 0.00183 0.00183 1.22335 D38 -3.01508 0.00000 0.00000 0.00151 0.00151 -3.01356 D39 1.08711 0.00000 0.00000 0.00137 0.00137 1.08848 D40 -0.90943 0.00001 0.00000 0.00153 0.00153 -0.90790 D41 1.25726 -0.00001 0.00000 0.00142 0.00142 1.25868 D42 -0.92374 -0.00001 0.00000 0.00127 0.00127 -0.92246 D43 -2.92028 0.00000 0.00000 0.00144 0.00144 -2.91884 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002742 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-4.279606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RHF|3-21G|C6H10|DL2613|30-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ts _opt||0,1|C,-0.288870696,0.8230865348,-0.1156662492|C,-0.7614773774,2. 1350139575,-0.1111623002|H,-0.9391562766,0.0488772933,-0.4792818268|H, -1.7569415579,2.3186729581,-0.4715173038|C,1.9639296378,1.6491887006,- 1.6050234856|H,2.9464377311,1.4362176366,-1.2278076412|H,1.5891459293, 0.9466884382,-2.3210407741|C,1.4959851098,2.9434140969,-1.6015183356|H ,2.1167883471,3.7333779176,-1.2226838952|H,0.7573400772,3.2471276043,- 2.3148120185|C,1.0391314951,0.5408583181,0.0683208678|H,1.6464284461,1 .1496217613,0.7064354792|H,1.398274235,-0.4623556948,-0.0684044456|C,0 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:17:55 2015.