Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6188. 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 19-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_ opt&freq.chk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.89743 -0.98571 -0.1119 C -0.64826 -1.05548 0.02165 C -0.61696 0.34432 -0.03766 C -0.62348 1.09607 1.14503 C -2.89194 1.16771 1.00815 C -2.92434 -0.23198 1.06924 H -0.67714 -1.55027 0.96993 H -0.64328 -1.62946 -0.88136 H -2.85215 -0.4925 -1.06037 H -2.92216 -2.05441 -0.06525 H -0.65235 0.60128 2.09331 H -0.59958 2.16485 1.09975 H -2.91249 1.7432 1.90998 H -2.84666 1.66092 0.05968 H -2.96962 -0.72519 2.01771 H -0.58808 0.83911 -0.98594 Add virtual bond connecting atoms C2 and C1 Dist= 4.26D+00. Add virtual bond connecting atoms C4 and C5 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4014 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.2737 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4014 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 89.1906 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 91.4072 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 89.4023 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 120.0 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 120.0 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 120.0 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 89.3621 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 92.2859 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 88.3523 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 120.0 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 120.0 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 88.3232 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 120.0 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 120.0 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 92.3496 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 89.3276 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 120.0 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 89.368 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 89.1616 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 91.4706 calculate D2E/DX2 analytically ! ! A25 A(6,5,13) 120.0 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 120.0 calculate D2E/DX2 analytically ! ! A27 A(13,5,14) 120.0 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 120.0 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.9095 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 60.0895 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -179.9464 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 60.0808 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -179.9202 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -59.9561 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -179.9243 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -59.9253 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 60.0387 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 91.1575 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -88.8425 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,15) 179.9999 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,5) 179.9998 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 92.2713 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -87.7287 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,16) -180.0 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) -0.0001 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -91.7453 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 0.0001 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -179.9999 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,5) 88.2547 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,11) -179.9999 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,12) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 60.0365 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,13) -179.9472 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,14) -59.9576 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -59.926 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,13) 60.0902 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,14) -179.9202 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) -179.9243 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,13) -59.908 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,14) 60.0815 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -91.3333 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 88.6667 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,1) 179.9998 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,15) -0.0002 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) 179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897429 -0.985712 -0.111898 2 6 0 -0.648260 -1.055476 0.021645 3 6 0 -0.616959 0.344319 -0.037658 4 6 0 -0.623478 1.096073 1.145028 5 6 0 -2.891943 1.167711 1.008150 6 6 0 -2.924338 -0.231982 1.069241 7 1 0 -0.677138 -1.550269 0.969931 8 1 0 -0.643283 -1.629457 -0.881361 9 1 0 -2.852152 -0.492504 -1.060369 10 1 0 -2.922161 -2.054408 -0.065254 11 1 0 -0.652355 0.601280 2.093314 12 1 0 -0.599581 2.164847 1.099749 13 1 0 -2.912492 1.743200 1.909976 14 1 0 -2.846662 1.660918 0.059680 15 1 0 -2.969618 -0.725190 2.017711 16 1 0 -0.588081 0.839112 -0.985943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.254210 0.000000 3 C 2.641030 1.401400 0.000000 4 C 3.329346 2.427296 1.401400 0.000000 5 C 2.427296 3.309058 2.635762 2.273719 0.000000 6 C 1.401400 2.637448 2.623232 2.657712 1.401400 7 H 2.533530 1.070000 2.146700 2.652671 3.506314 8 H 2.467318 1.070000 2.146700 3.396345 4.055968 9 H 1.070000 2.518894 2.596594 3.514873 2.652671 10 H 1.070000 2.485164 3.326952 4.083412 3.396345 11 H 3.524466 2.652671 2.146700 1.070000 2.552289 12 H 4.083408 3.396345 2.146700 1.070000 2.501519 13 H 3.396345 4.065110 3.319581 2.498700 1.070000 14 H 2.652671 3.494741 2.591232 2.537632 1.070000 15 H 2.146700 3.079297 3.302029 3.095634 2.146700 16 H 3.070346 2.146700 1.070000 2.146700 3.064664 6 7 8 9 10 6 C 0.000000 7 H 2.607230 0.000000 8 H 3.310740 1.853294 0.000000 9 H 2.146700 3.157795 2.490744 0.000000 10 H 2.146700 2.523071 2.457620 1.853294 0.000000 11 H 2.627729 2.427296 3.718193 3.997647 4.106594 12 H 3.339195 3.718193 4.280590 4.098988 4.955172 13 H 2.146700 4.089918 4.931094 3.718193 4.280590 14 H 2.146700 3.980843 4.070259 2.427296 3.718193 15 H 1.070000 2.652181 3.825462 3.089097 2.471400 16 H 3.290764 3.089097 2.471400 2.627690 3.829890 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 H 2.538860 2.486727 0.000000 14 H 3.173875 2.526868 1.853294 0.000000 15 H 2.671133 3.848643 2.471400 3.089097 0.000000 16 H 3.089097 2.471400 3.821859 2.621046 4.140133 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 -1.375766 -0.890506 -0.266533 2 6 0 0.740746 -1.452520 0.268239 3 6 0 1.198301 -0.319113 -0.417292 4 6 0 1.387637 0.886986 0.270747 5 6 0 -0.746583 1.453822 -0.271105 6 6 0 -1.205198 0.321647 0.415752 7 1 0 0.535954 -1.397018 1.316990 8 1 0 0.596183 -2.373404 -0.257095 9 1 0 -1.155836 -0.951570 -1.311905 10 1 0 -1.725926 -1.754947 0.257898 11 1 0 1.182847 0.942488 1.319499 12 1 0 1.736989 1.752369 -0.252672 13 1 0 -0.616353 2.379329 0.249835 14 1 0 -0.526649 1.392757 -1.316476 15 1 0 -1.425130 0.382712 1.461124 16 1 0 1.403093 -0.374615 -1.466044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4226062 3.9568447 2.4821657 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 230.0392599751 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= 9.88D-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=4724685. 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) = -231.569909676 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0022 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=4701029. 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= 5.05D-02 7.33D-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= 2.13D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 7.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 5.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-12 3.93D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 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 -- -11.17167 -11.17089 -11.17019 -11.16970 -11.15684 Alpha occ. eigenvalues -- -11.15617 -1.09280 -1.02619 -0.94177 -0.86891 Alpha occ. eigenvalues -- -0.76073 -0.75705 -0.65559 -0.63648 -0.61088 Alpha occ. eigenvalues -- -0.57366 -0.53888 -0.51352 -0.50916 -0.50742 Alpha occ. eigenvalues -- -0.48182 -0.28944 -0.27148 Alpha virt. eigenvalues -- 0.12804 0.19754 0.25813 0.27613 0.27821 Alpha virt. eigenvalues -- 0.30192 0.32576 0.33232 0.36946 0.37867 Alpha virt. eigenvalues -- 0.38771 0.39014 0.42550 0.52099 0.54978 Alpha virt. eigenvalues -- 0.55975 0.60225 0.89438 0.89685 0.91214 Alpha virt. eigenvalues -- 0.95092 0.96681 1.01008 1.04615 1.04872 Alpha virt. eigenvalues -- 1.04958 1.08363 1.10785 1.13255 1.17255 Alpha virt. eigenvalues -- 1.21962 1.28000 1.30695 1.33300 1.35400 Alpha virt. eigenvalues -- 1.35572 1.37828 1.41418 1.42479 1.42647 Alpha virt. eigenvalues -- 1.48550 1.58451 1.59604 1.67010 1.72242 Alpha virt. eigenvalues -- 1.77892 1.81107 2.13260 2.18261 2.23860 Alpha virt. eigenvalues -- 2.72593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346491 0.054204 -0.052259 -0.014772 -0.106016 0.453159 2 C 0.054204 5.347913 0.453866 -0.105845 -0.015811 -0.053348 3 C -0.052259 0.453866 5.339628 0.459447 -0.052817 -0.091841 4 C -0.014772 -0.105845 0.459447 5.336727 0.050174 -0.049911 5 C -0.106016 -0.015811 -0.052817 0.050174 5.341014 0.459866 6 C 0.453159 -0.053348 -0.091841 -0.049911 0.459866 5.336077 7 H -0.009884 0.399919 -0.051039 0.001366 0.000429 -0.002894 8 H -0.006076 0.391468 -0.047761 0.002786 0.000066 0.000502 9 H 0.399882 -0.010449 -0.003116 0.000407 0.001416 -0.050983 10 H 0.391121 -0.005581 0.000549 0.000051 0.002783 -0.047550 11 H 0.000386 0.001342 -0.051111 0.399632 -0.008961 -0.002596 12 H 0.000049 0.002783 -0.047777 0.391198 -0.005018 0.000485 13 H 0.002781 0.000056 0.000455 -0.004915 0.391343 -0.047596 14 H 0.001370 0.000426 -0.003181 -0.009699 0.400183 -0.051292 15 H -0.034485 0.000127 0.000660 0.000149 -0.034084 0.405365 16 H 0.000097 -0.034441 0.405244 -0.034232 0.000087 0.000691 7 8 9 10 11 12 1 C -0.009884 -0.006076 0.399882 0.391121 0.000386 0.000049 2 C 0.399919 0.391468 -0.010449 -0.005581 0.001342 0.002783 3 C -0.051039 -0.047761 -0.003116 0.000549 -0.051111 -0.047777 4 C 0.001366 0.002786 0.000407 0.000051 0.399632 0.391198 5 C 0.000429 0.000066 0.001416 0.002783 -0.008961 -0.005018 6 C -0.002894 0.000502 -0.050983 -0.047550 -0.002596 0.000485 7 H 0.454648 -0.018444 0.000594 -0.000221 0.001565 0.000028 8 H -0.018444 0.454798 -0.000271 -0.000799 0.000027 -0.000050 9 H 0.000594 -0.000271 0.454840 -0.018501 0.000011 -0.000002 10 H -0.000221 -0.000799 -0.018501 0.454177 -0.000002 0.000000 11 H 0.001565 0.000027 0.000011 -0.000002 0.454609 -0.018595 12 H 0.000028 -0.000050 -0.000002 0.000000 -0.018595 0.454888 13 H -0.000002 0.000000 0.000028 -0.000050 -0.000207 -0.000696 14 H 0.000011 -0.000003 0.001554 0.000028 0.000539 -0.000193 15 H 0.000492 -0.000001 0.001621 -0.000988 0.000472 -0.000001 16 H 0.001625 -0.000986 0.000535 0.000000 0.001624 -0.000993 13 14 15 16 1 C 0.002781 0.001370 -0.034485 0.000097 2 C 0.000056 0.000426 0.000127 -0.034441 3 C 0.000455 -0.003181 0.000660 0.405244 4 C -0.004915 -0.009699 0.000149 -0.034232 5 C 0.391343 0.400183 -0.034084 0.000087 6 C -0.047596 -0.051292 0.405365 0.000691 7 H -0.000002 0.000011 0.000492 0.001625 8 H 0.000000 -0.000003 -0.000001 -0.000986 9 H 0.000028 0.001554 0.001621 0.000535 10 H -0.000050 0.000028 -0.000988 0.000000 11 H -0.000207 0.000539 0.000472 0.001624 12 H -0.000696 -0.000193 -0.000001 -0.000993 13 H 0.454684 -0.018613 -0.001006 0.000000 14 H -0.018613 0.455944 0.001624 0.000505 15 H -0.001006 0.001624 0.443431 0.000007 16 H 0.000000 0.000505 0.000007 0.443534 Mulliken charges: 1 1 C -0.426050 2 C -0.426630 3 C -0.258948 4 C -0.422562 5 C -0.424655 6 C -0.258132 7 H 0.221806 8 H 0.224744 9 H 0.222434 10 H 0.224983 11 H 0.221264 12 H 0.223894 13 H 0.223737 14 H 0.220796 15 H 0.216615 16 H 0.216703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021368 2 C 0.019920 3 C -0.042245 4 C 0.022596 5 C 0.019878 6 C -0.041517 APT charges: 1 1 C -0.826435 2 C -0.828456 3 C -0.491266 4 C -0.829979 5 C -0.830921 6 C -0.495682 7 H 0.345548 8 H 0.495095 9 H 0.342557 10 H 0.499930 11 H 0.346537 12 H 0.500010 13 H 0.499747 14 H 0.342456 15 H 0.466878 16 H 0.463982 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016052 2 C 0.012186 3 C -0.027284 4 C 0.016568 5 C 0.011282 6 C -0.028804 Electronic spatial extent (au): = 572.5270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0151 Z= 0.0039 Tot= 0.0156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3500 YY= -36.4245 ZZ= -35.6509 XY= 2.9822 XZ= -1.6009 YZ= 0.4531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8748 YY= 3.0506 ZZ= 3.8242 XY= 2.9822 XZ= -1.6009 YZ= 0.4531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0206 YYY= 0.0389 ZZZ= 0.0331 XYY= -0.0688 XXY= 0.0768 XXZ= 0.1726 XZZ= 0.0591 YZZ= -0.0281 YYZ= 0.0139 XYZ= -0.0275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.8071 YYYY= -310.8597 ZZZZ= -93.4601 XXXY= 14.2957 XXXZ= -8.6634 YYYX= 11.8627 YYYZ= 3.9971 ZZZX= -3.4431 ZZZY= 0.9820 XXYY= -118.4071 XXZZ= -75.1308 YYZZ= -70.1992 XXYZ= -0.3904 YYXZ= -4.5913 ZZXY= 1.1567 N-N= 2.300392599751D+02 E-N=-9.982183398628D+02 KE= 2.310625132616D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.336 3.549 79.207 3.976 -1.014 51.159 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 0.037378896 0.008148829 0.043156167 2 6 -0.036897258 0.039647053 -0.018094488 3 6 0.068764992 -0.016102328 0.034112370 4 6 -0.035732481 -0.009549486 -0.045050246 5 6 0.034302358 -0.042130700 0.018627363 6 6 -0.067015748 0.020120674 -0.032239302 7 1 0.011243198 -0.003500134 -0.002005947 8 1 0.010786671 -0.004866534 0.001579822 9 1 -0.011913302 -0.003528270 -0.001790510 10 1 -0.010148074 -0.001338940 -0.004938840 11 1 0.010629161 0.003403486 0.001610679 12 1 0.009504813 0.001322526 0.004744545 13 1 -0.009609572 0.004823953 -0.001691014 14 1 -0.011281611 0.003549125 0.001978021 15 1 0.000625178 -0.001060809 0.001981704 16 1 -0.000637218 0.001061554 -0.001980323 ------------------------------------------------------------------- Cartesian Forces: Max 0.068764992 RMS 0.023477235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027511601 RMS 0.009175315 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06504 0.00921 0.00922 0.01510 0.01566 Eigenvalues --- 0.01704 0.02811 0.03222 0.03612 0.03881 Eigenvalues --- 0.04077 0.04183 0.05366 0.05615 0.05774 Eigenvalues --- 0.06079 0.06156 0.06448 0.06904 0.07030 Eigenvalues --- 0.07403 0.07525 0.12299 0.12567 0.13874 Eigenvalues --- 0.14237 0.14404 0.19359 0.30967 0.40348 Eigenvalues --- 0.40415 0.40622 0.40715 0.40817 0.40832 Eigenvalues --- 0.40871 0.40902 0.41033 0.41041 0.43337 Eigenvalues --- 0.44653 0.50894 Eigenvectors required to have negative eigenvalues: R1 R10 D20 D21 R5 1 -0.54799 0.54507 0.15248 0.14980 0.14829 R2 R13 R8 D15 D14 1 0.14775 -0.14703 -0.14678 0.14607 0.14509 RFO step: Lambda0=3.342065553D-05 Lambda=-4.39467832D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05993195 RMS(Int)= 0.00360723 Iteration 2 RMS(Cart)= 0.00303998 RMS(Int)= 0.00292454 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00292454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00292454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25984 0.01788 0.00000 -0.01393 -0.01394 4.24590 R2 2.64826 -0.02436 0.00000 -0.04733 -0.04744 2.60082 R3 2.02201 -0.00054 0.00000 0.00084 0.00084 2.02285 R4 2.02201 0.00136 0.00000 0.00374 0.00374 2.02574 R5 2.64826 -0.02522 0.00000 -0.04811 -0.04815 2.60011 R6 2.02201 -0.00046 0.00000 0.00094 0.00094 2.02295 R7 2.02201 0.00133 0.00000 0.00375 0.00375 2.02576 R8 2.64826 -0.02751 0.00000 -0.04617 -0.04606 2.60220 R9 2.02201 0.00223 0.00000 0.00724 0.00724 2.02925 R10 4.29671 0.01784 0.00000 -0.04794 -0.04794 4.24877 R11 2.02201 -0.00043 0.00000 0.00093 0.00093 2.02294 R12 2.02201 0.00133 0.00000 0.00363 0.00363 2.02564 R13 2.64826 -0.02737 0.00000 -0.04644 -0.04640 2.60187 R14 2.02201 0.00135 0.00000 0.00364 0.00364 2.02565 R15 2.02201 -0.00059 0.00000 0.00087 0.00087 2.02287 R16 2.02201 0.00222 0.00000 0.00723 0.00723 2.02924 A1 1.55667 0.01009 0.00000 0.08455 0.08318 1.63985 A2 1.59536 -0.00334 0.00000 0.00667 0.00667 1.60202 A3 1.56036 0.00830 0.00000 0.08681 0.08508 1.64545 A4 2.09440 0.00000 0.00000 0.00437 -0.00109 2.09330 A5 2.09440 0.00296 0.00000 0.02289 0.01486 2.10926 A6 2.09440 -0.00296 0.00000 -0.02726 -0.03149 2.06290 A7 1.55966 0.00927 0.00000 0.08141 0.08006 1.63972 A8 1.61069 -0.00428 0.00000 -0.00163 -0.00155 1.60914 A9 1.54204 0.00985 0.00000 0.09800 0.09617 1.63821 A10 2.09440 -0.00010 0.00000 0.00401 -0.00095 2.09344 A11 2.09440 0.00310 0.00000 0.02370 0.01510 2.10949 A12 2.09440 -0.00299 0.00000 -0.02771 -0.03180 2.06260 A13 2.09440 0.00273 0.00000 0.01713 0.01047 2.10486 A14 2.09440 -0.00135 0.00000 -0.00816 -0.00785 2.08654 A15 2.09440 -0.00138 0.00000 -0.00897 -0.00863 2.08576 A16 1.54153 0.01079 0.00000 0.09537 0.09421 1.63574 A17 2.09440 0.00002 0.00000 0.00319 -0.00217 2.09223 A18 2.09440 0.00293 0.00000 0.02407 0.01480 2.10920 A19 1.61180 -0.00493 0.00000 -0.00144 -0.00162 1.61018 A20 1.55906 0.00832 0.00000 0.08873 0.08685 1.64591 A21 2.09440 -0.00296 0.00000 -0.02726 -0.03124 2.06315 A22 1.55977 0.00884 0.00000 0.08346 0.08224 1.64200 A23 1.55616 0.00923 0.00000 0.09281 0.09100 1.64716 A24 1.59646 -0.00400 0.00000 0.00700 0.00691 1.60337 A25 2.09440 0.00279 0.00000 0.02387 0.01517 2.10957 A26 2.09440 0.00019 0.00000 0.00329 -0.00221 2.09218 A27 2.09440 -0.00298 0.00000 -0.02716 -0.03175 2.06264 A28 2.09440 0.00249 0.00000 0.01803 0.01135 2.10575 A29 2.09440 -0.00127 0.00000 -0.00915 -0.00874 2.08565 A30 2.09440 -0.00122 0.00000 -0.00888 -0.00846 2.08593 D1 -1.04562 0.00222 0.00000 0.01184 0.01792 -1.02770 D2 1.04876 0.00244 0.00000 0.01907 0.02184 1.07060 D3 -3.14066 -0.00022 0.00000 -0.00575 -0.00477 3.13775 D4 1.04861 0.00244 0.00000 0.01791 0.02115 1.06976 D5 -3.14020 0.00266 0.00000 0.02514 0.02507 -3.11513 D6 -1.04643 0.00000 0.00000 0.00031 -0.00154 -1.04797 D7 -3.14027 -0.00035 0.00000 -0.00741 -0.00584 3.13708 D8 -1.04589 -0.00012 0.00000 -0.00018 -0.00191 -1.04781 D9 1.04787 -0.00279 0.00000 -0.02500 -0.02853 1.01935 D10 1.59100 -0.01585 0.00000 -0.14495 -0.14514 1.44586 D11 -1.55059 -0.00395 0.00000 -0.02822 -0.02855 -1.57915 D12 0.00000 -0.01781 0.00000 -0.20145 -0.20095 -0.20096 D13 3.14159 -0.00591 0.00000 -0.08471 -0.08437 3.05722 D14 3.14159 -0.00050 0.00000 0.00357 0.00382 -3.13777 D15 0.00000 0.01140 0.00000 0.12031 0.12041 0.12040 D16 1.61044 -0.01736 0.00000 -0.15623 -0.15634 1.45410 D17 -1.53116 -0.00524 0.00000 -0.03779 -0.03803 -1.56919 D18 0.00000 -0.01777 0.00000 -0.20141 -0.20091 -0.20091 D19 -3.14159 -0.00564 0.00000 -0.08297 -0.08261 3.05899 D20 3.14159 -0.00073 0.00000 0.00325 0.00352 -3.13808 D21 0.00000 0.01140 0.00000 0.12169 0.12182 0.12182 D22 -1.60126 0.01695 0.00000 0.14828 0.14865 -1.45261 D23 0.00000 0.01748 0.00000 0.20158 0.20115 0.20115 D24 -3.14159 0.00123 0.00000 -0.00831 -0.00858 3.13301 D25 1.54034 0.00483 0.00000 0.02984 0.03040 1.57073 D26 -3.14159 0.00536 0.00000 0.08314 0.08290 -3.05869 D27 0.00000 -0.01089 0.00000 -0.12675 -0.12684 -0.12684 D28 1.04784 -0.00190 0.00000 -0.01355 -0.01953 1.02830 D29 -3.14067 0.00050 0.00000 0.00642 0.00501 -3.13566 D30 -1.04646 -0.00228 0.00000 -0.01880 -0.02188 -1.06833 D31 -1.04591 -0.00230 0.00000 -0.01966 -0.02264 -1.06855 D32 1.04877 0.00009 0.00000 0.00031 0.00190 1.05068 D33 -3.14020 -0.00269 0.00000 -0.02491 -0.02498 3.11800 D34 -3.14027 0.00037 0.00000 0.00404 0.00326 -3.13701 D35 -1.04559 0.00276 0.00000 0.02400 0.02781 -1.01778 D36 1.04862 -0.00001 0.00000 -0.00122 0.00092 1.04954 D37 -1.59407 0.01707 0.00000 0.14586 0.14623 -1.44784 D38 1.54753 0.00517 0.00000 0.02913 0.02963 1.57715 D39 3.14159 0.00137 0.00000 -0.00896 -0.00917 3.13242 D40 0.00000 -0.01054 0.00000 -0.12569 -0.12577 -0.12577 D41 0.00000 0.01755 0.00000 0.20214 0.20166 0.20166 D42 3.14159 0.00565 0.00000 0.08540 0.08506 -3.05654 Item Value Threshold Converged? Maximum Force 0.027512 0.000450 NO RMS Force 0.009175 0.000300 NO Maximum Displacement 0.244560 0.001800 NO RMS Displacement 0.059508 0.001200 NO Predicted change in Energy=-3.133901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893915 -0.985118 -0.067973 2 6 0 -0.648280 -1.023881 -0.005575 3 6 0 -0.528609 0.346133 -0.049132 4 6 0 -0.637055 1.096138 1.100622 5 6 0 -2.884153 1.136302 1.037224 6 6 0 -3.007864 -0.234315 1.079850 7 1 0 -0.642168 -1.531112 0.937106 8 1 0 -0.561403 -1.612147 -0.897510 9 1 0 -2.892477 -0.503029 -1.023715 10 1 0 -2.993130 -2.052103 -0.039045 11 1 0 -0.630468 0.612290 2.055504 12 1 0 -0.536709 2.162981 1.072460 13 1 0 -2.980574 1.725184 1.927698 14 1 0 -2.883374 1.642500 0.094014 15 1 0 -3.087087 -0.729059 2.029618 16 1 0 -0.458665 0.841696 -0.999205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246835 0.000000 3 C 2.714269 1.375921 0.000000 4 C 3.284913 2.391292 1.377026 0.000000 5 C 2.392066 3.279168 2.711664 2.248350 0.000000 6 C 1.376295 2.714626 2.785359 2.718689 1.376848 7 H 2.525600 1.070499 2.123585 2.632338 3.485917 8 H 2.553803 1.071985 2.134404 3.366461 4.085625 9 H 1.070446 2.518793 2.694209 3.486699 2.633428 10 H 1.071978 2.560601 3.438822 4.094062 3.366921 11 H 3.490567 2.631619 2.123843 1.070492 2.527960 12 H 4.094818 3.366110 2.135174 1.071922 2.562382 13 H 3.366891 4.090782 3.438280 2.563559 1.071925 14 H 2.632628 3.480682 2.691834 2.521452 1.070459 15 H 2.121973 3.190096 3.467427 3.193279 2.122640 16 H 3.183533 2.122176 1.073831 2.122695 3.180695 6 7 8 9 10 6 C 0.000000 7 H 2.701588 0.000000 8 H 3.434173 1.838180 0.000000 9 H 2.123795 3.156844 2.584566 0.000000 10 H 2.134595 2.598331 2.616070 1.838297 0.000000 11 H 2.705671 2.417669 3.697726 3.980228 4.131379 12 H 3.442919 3.698076 4.258284 4.129310 5.003636 13 H 2.135235 4.129514 4.997196 3.699126 4.258654 14 H 2.123630 3.975629 4.119150 2.419234 3.698627 15 H 1.073828 2.795443 3.965729 3.067866 2.457364 16 H 3.461023 3.068092 2.458097 2.780706 3.964781 11 12 13 14 15 11 H 0.000000 12 H 1.838425 0.000000 13 H 2.603434 2.625943 0.000000 14 H 3.159804 2.595206 1.838119 0.000000 15 H 2.799083 3.972968 2.458667 3.067956 0.000000 16 H 3.068125 2.458390 3.963248 2.777702 4.306929 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 -1.107936 -1.181721 -0.266765 2 6 0 1.074190 -1.209433 0.267864 3 6 0 1.342256 -0.018144 -0.366272 4 6 0 1.109937 1.181592 0.268444 5 6 0 -1.073296 1.210094 -0.267990 6 6 0 -1.345213 0.017879 0.364778 7 1 0 0.859383 -1.220060 1.316536 8 1 0 1.256431 -2.145871 -0.221037 9 1 0 -0.886046 -1.199499 -1.313810 10 1 0 -1.321705 -2.111775 0.221536 11 1 0 0.895868 1.197334 1.317195 12 1 0 1.324662 2.111866 -0.218896 13 1 0 -1.264552 2.146494 0.217398 14 1 0 -0.851760 1.219492 -1.315232 15 1 0 -1.643475 0.022454 1.396344 16 1 0 1.631578 -0.022043 -1.400385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710228 3.7857581 2.4232272 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 229.7743731406 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992154 0.001821 0.014396 -0.124174 Ang= 14.36 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=4724603. 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) = -231.601539421 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.027129785 -0.004140169 0.013272081 2 6 -0.027076963 0.008063016 -0.011166249 3 6 0.034238645 -0.004343250 0.009191299 4 6 -0.027290679 0.003957795 -0.013555464 5 6 0.027003639 -0.008665448 0.010973442 6 6 -0.033845742 0.004994537 -0.008706838 7 1 0.006967631 -0.002799139 -0.001350722 8 1 0.005233993 -0.002412853 0.001632557 9 1 -0.007253106 -0.002677720 -0.001564129 10 1 -0.004999908 -0.000008511 -0.002920485 11 1 0.006918731 0.002692750 0.001548023 12 1 0.004858702 0.000043784 0.002887027 13 1 -0.004841703 0.002396660 -0.001596907 14 1 -0.007137645 0.002906728 0.001335259 15 1 0.000277509 -0.000184757 0.000404801 16 1 -0.000182890 0.000176578 -0.000383693 ------------------------------------------------------------------- Cartesian Forces: Max 0.034238645 RMS 0.011739972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009294373 RMS 0.003329687 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06487 0.00921 0.01247 0.01509 0.01557 Eigenvalues --- 0.01759 0.02801 0.03211 0.03602 0.03855 Eigenvalues --- 0.04054 0.04182 0.05339 0.05586 0.05732 Eigenvalues --- 0.06066 0.06134 0.06428 0.06845 0.06993 Eigenvalues --- 0.07369 0.07473 0.11377 0.12534 0.13761 Eigenvalues --- 0.14131 0.14335 0.19228 0.30908 0.40343 Eigenvalues --- 0.40416 0.40622 0.40714 0.40817 0.40831 Eigenvalues --- 0.40869 0.40902 0.41032 0.41041 0.43312 Eigenvalues --- 0.44648 0.51099 Eigenvectors required to have negative eigenvalues: R1 R10 D20 R5 R2 1 0.55285 -0.54768 -0.15165 -0.15126 -0.15122 R8 R13 D21 D14 D15 1 0.15073 0.15046 -0.14745 -0.14449 -0.14376 RFO step: Lambda0=1.956864323D-10 Lambda=-1.86091142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.03451855 RMS(Int)= 0.00244395 Iteration 2 RMS(Cart)= 0.00200794 RMS(Int)= 0.00200014 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00200014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00200014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24590 0.00189 0.00000 -0.14888 -0.14890 4.09701 R2 2.60082 0.00105 0.00000 0.00963 0.00963 2.61045 R3 2.02285 0.00018 0.00000 0.00107 0.00107 2.02392 R4 2.02574 0.00039 0.00000 0.00180 0.00180 2.02754 R5 2.60011 0.00108 0.00000 0.01024 0.01024 2.61035 R6 2.02295 0.00018 0.00000 0.00098 0.00098 2.02393 R7 2.02576 0.00039 0.00000 0.00181 0.00181 2.02757 R8 2.60220 0.00054 0.00000 0.00893 0.00893 2.61114 R9 2.02925 0.00041 0.00000 0.00131 0.00131 2.03056 R10 4.24877 0.00136 0.00000 -0.15689 -0.15687 4.09189 R11 2.02294 0.00021 0.00000 0.00102 0.00102 2.02396 R12 2.02564 0.00042 0.00000 0.00190 0.00190 2.02754 R13 2.60187 0.00073 0.00000 0.00920 0.00920 2.61107 R14 2.02565 0.00043 0.00000 0.00190 0.00190 2.02755 R15 2.02287 0.00019 0.00000 0.00109 0.00109 2.02397 R16 2.02924 0.00042 0.00000 0.00134 0.00134 2.03058 A1 1.63985 0.00422 0.00000 0.06721 0.06710 1.70695 A2 1.60202 -0.00039 0.00000 0.02150 0.02179 1.62382 A3 1.64545 0.00385 0.00000 0.06598 0.06544 1.71089 A4 2.09330 -0.00061 0.00000 -0.00560 -0.01022 2.08309 A5 2.10926 0.00104 0.00000 -0.00306 -0.00837 2.10088 A6 2.06290 -0.00200 0.00000 -0.02267 -0.02632 2.03658 A7 1.63972 0.00402 0.00000 0.06714 0.06701 1.70673 A8 1.60914 -0.00078 0.00000 0.01606 0.01640 1.62554 A9 1.63821 0.00437 0.00000 0.07183 0.07128 1.70949 A10 2.09344 -0.00063 0.00000 -0.00560 -0.00998 2.08346 A11 2.10949 0.00106 0.00000 -0.00325 -0.00891 2.10058 A12 2.06260 -0.00199 0.00000 -0.02250 -0.02610 2.03650 A13 2.10486 0.00132 0.00000 -0.00537 -0.01013 2.09473 A14 2.08654 -0.00097 0.00000 -0.00255 -0.00227 2.08427 A15 2.08576 -0.00094 0.00000 -0.00210 -0.00183 2.08393 A16 1.63574 0.00454 0.00000 0.07150 0.07138 1.70712 A17 2.09223 -0.00059 0.00000 -0.00518 -0.00957 2.08266 A18 2.10920 0.00102 0.00000 -0.00311 -0.00856 2.10064 A19 1.61018 -0.00087 0.00000 0.01530 0.01560 1.62578 A20 1.64591 0.00383 0.00000 0.06522 0.06465 1.71056 A21 2.06315 -0.00200 0.00000 -0.02327 -0.02656 2.03659 A22 1.64200 0.00399 0.00000 0.06612 0.06605 1.70806 A23 1.64716 0.00398 0.00000 0.06531 0.06476 1.71192 A24 1.60337 -0.00049 0.00000 0.02087 0.02114 1.62451 A25 2.10957 0.00099 0.00000 -0.00327 -0.00842 2.10115 A26 2.09218 -0.00055 0.00000 -0.00526 -0.00975 2.08244 A27 2.06264 -0.00201 0.00000 -0.02323 -0.02676 2.03588 A28 2.10575 0.00118 0.00000 -0.00523 -0.00999 2.09576 A29 2.08565 -0.00086 0.00000 -0.00233 -0.00205 2.08360 A30 2.08593 -0.00089 0.00000 -0.00232 -0.00205 2.08389 D1 -1.02770 0.00231 0.00000 0.01118 0.01470 -1.01300 D2 1.07060 0.00194 0.00000 0.01288 0.01461 1.08521 D3 3.13775 0.00022 0.00000 -0.00242 -0.00180 3.13596 D4 1.06976 0.00198 0.00000 0.01279 0.01478 1.08454 D5 -3.11513 0.00161 0.00000 0.01448 0.01469 -3.10044 D6 -1.04797 -0.00012 0.00000 -0.00081 -0.00172 -1.04969 D7 3.13708 0.00022 0.00000 -0.00280 -0.00184 3.13523 D8 -1.04781 -0.00015 0.00000 -0.00110 -0.00193 -1.04974 D9 1.01935 -0.00187 0.00000 -0.01640 -0.01834 1.00101 D10 1.44586 -0.00735 0.00000 -0.11726 -0.11693 1.32893 D11 -1.57915 -0.00163 0.00000 -0.01911 -0.01907 -1.59821 D12 -0.20096 -0.00929 0.00000 -0.18072 -0.17977 -0.38073 D13 3.05722 -0.00357 0.00000 -0.08257 -0.08191 2.97531 D14 -3.13777 -0.00010 0.00000 0.00083 0.00043 -3.13734 D15 0.12040 0.00562 0.00000 0.09899 0.09830 0.21870 D16 1.45410 -0.00789 0.00000 -0.12332 -0.12294 1.33116 D17 -1.56919 -0.00210 0.00000 -0.02519 -0.02512 -1.59430 D18 -0.20091 -0.00927 0.00000 -0.18050 -0.17954 -0.38046 D19 3.05899 -0.00347 0.00000 -0.08237 -0.08172 2.97726 D20 -3.13808 -0.00016 0.00000 0.00149 0.00107 -3.13701 D21 0.12182 0.00564 0.00000 0.09962 0.09889 0.22072 D22 -1.45261 0.00768 0.00000 0.12109 0.12074 -1.33187 D23 0.20115 0.00925 0.00000 0.17984 0.17894 0.38009 D24 3.13301 0.00027 0.00000 0.00136 0.00175 3.13476 D25 1.57073 0.00188 0.00000 0.02298 0.02290 1.59364 D26 -3.05869 0.00345 0.00000 0.08173 0.08110 -2.97759 D27 -0.12684 -0.00553 0.00000 -0.09675 -0.09609 -0.22292 D28 1.02830 -0.00225 0.00000 -0.01116 -0.01458 1.01372 D29 -3.13566 -0.00020 0.00000 0.00285 0.00196 -3.13370 D30 -1.06833 -0.00196 0.00000 -0.01321 -0.01512 -1.08345 D31 -1.06855 -0.00194 0.00000 -0.01342 -0.01524 -1.08378 D32 1.05068 0.00010 0.00000 0.00060 0.00131 1.05198 D33 3.11800 -0.00165 0.00000 -0.01546 -0.01577 3.10224 D34 -3.13701 -0.00017 0.00000 0.00278 0.00220 -3.13481 D35 -1.01778 0.00188 0.00000 0.01679 0.01874 -0.99904 D36 1.04954 0.00012 0.00000 0.00073 0.00166 1.05121 D37 -1.44784 0.00756 0.00000 0.11815 0.11781 -1.33003 D38 1.57715 0.00184 0.00000 0.01998 0.01992 1.59708 D39 3.13242 0.00029 0.00000 0.00142 0.00180 3.13422 D40 -0.12577 -0.00543 0.00000 -0.09674 -0.09608 -0.22186 D41 0.20166 0.00926 0.00000 0.18020 0.17928 0.38094 D42 -3.05654 0.00354 0.00000 0.08203 0.08139 -2.97514 Item Value Threshold Converged? Maximum Force 0.009294 0.000450 NO RMS Force 0.003330 0.000300 NO Maximum Displacement 0.146786 0.001800 NO RMS Displacement 0.033879 0.001200 NO Predicted change in Energy=-1.236839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854764 -0.995987 -0.047447 2 6 0 -0.686898 -1.014881 -0.027240 3 6 0 -0.487464 0.351558 -0.061463 4 6 0 -0.679198 1.106937 1.079538 5 6 0 -2.844345 1.126867 1.058876 6 6 0 -3.046318 -0.239597 1.092473 7 1 0 -0.641521 -1.529061 0.911183 8 1 0 -0.535497 -1.607183 -0.908976 9 1 0 -2.898447 -0.520807 -1.006281 10 1 0 -3.014022 -2.056848 -0.027677 11 1 0 -0.633860 0.630640 2.037763 12 1 0 -0.519777 2.167785 1.060686 13 1 0 -2.998213 1.720054 1.939578 14 1 0 -2.888160 1.640504 0.120058 15 1 0 -3.156457 -0.733361 2.040469 16 1 0 -0.380990 0.845840 -1.009595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168042 0.000000 3 C 2.724001 1.381340 0.000000 4 C 3.228849 2.393142 1.381753 0.000000 5 C 2.393860 3.228205 2.722342 2.165337 0.000000 6 C 1.381389 2.724277 2.868582 2.723339 1.381718 7 H 2.470139 1.071017 2.122852 2.641637 3.453722 8 H 2.548488 1.072941 2.134772 3.367682 4.083901 9 H 1.071012 2.468518 2.732497 3.453296 2.642466 10 H 1.072931 2.549746 3.490710 4.084955 3.368297 11 H 3.453466 2.640982 2.122750 1.071032 2.467935 12 H 4.085288 3.367621 2.135168 1.072925 2.546984 13 H 3.368341 4.085391 3.490101 2.548217 1.072932 14 H 2.642017 3.452292 2.730874 2.466740 1.071037 15 H 2.125885 3.233171 3.566327 3.232166 2.126355 16 H 3.230729 2.126237 1.074526 2.126400 3.228880 6 7 8 9 10 6 C 0.000000 7 H 2.734709 0.000000 8 H 3.490030 1.824917 0.000000 9 H 2.122666 3.128412 2.602540 0.000000 10 H 2.134989 2.605529 2.668702 1.824951 0.000000 11 H 2.733283 2.435887 3.701458 3.964894 4.141714 12 H 3.489972 3.701870 4.257957 4.142336 5.025268 13 H 2.135446 4.143470 5.024911 3.702634 4.258559 14 H 2.122589 3.964771 4.140218 2.437213 3.702442 15 H 1.074538 2.869378 4.041315 3.065034 2.459499 16 H 3.563823 3.065521 2.459943 2.864494 4.040126 11 12 13 14 15 11 H 0.000000 12 H 1.824968 0.000000 13 H 2.605115 2.667501 0.000000 14 H 3.127184 2.602315 1.824580 0.000000 15 H 2.867751 4.040879 2.460582 3.065158 0.000000 16 H 3.065394 2.460257 4.038778 2.862431 4.415879 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 -1.051617 -1.195752 -0.268307 2 6 0 1.048865 -1.197722 0.268700 3 6 0 1.395938 -0.001598 -0.328734 4 6 0 1.050577 1.195419 0.268862 5 6 0 -1.047056 1.198104 -0.268363 6 6 0 -1.396468 0.001661 0.327944 7 1 0 0.840790 -1.219382 1.319087 8 1 0 1.317978 -2.130331 -0.188489 9 1 0 -0.841775 -1.218106 -1.318323 10 1 0 -1.323944 -2.127542 0.188622 11 1 0 0.842352 1.216504 1.319246 12 1 0 1.322868 2.127623 -0.187233 13 1 0 -1.318255 2.131013 0.186956 14 1 0 -0.837438 1.219103 -1.318477 15 1 0 -1.755505 0.002141 1.340724 16 1 0 1.751497 -0.001690 -1.342727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6019082 3.8122365 2.4209059 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 229.9670374731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.000034 0.012583 -0.006336 Ang= -1.61 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=4724575. 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) = -231.613641951 A.U. after 12 cycles NFock= 12 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 0.015382894 -0.001925315 0.008090770 2 6 -0.015328107 0.005504030 -0.006425760 3 6 0.014439592 -0.004453905 0.007988214 4 6 -0.015936212 0.002221749 -0.007860439 5 6 0.015827202 -0.005213577 0.006061047 6 6 -0.014492382 0.003882529 -0.007957796 7 1 0.004146233 -0.002160967 -0.000855968 8 1 0.001716432 -0.001706172 0.000720750 9 1 -0.004205110 -0.001949308 -0.001301393 10 1 -0.001712652 -0.000367268 -0.001773836 11 1 0.004295618 0.001955380 0.001303505 12 1 0.001738961 0.000378114 0.001800922 13 1 -0.001693353 0.001626249 -0.000667617 14 1 -0.004277884 0.002214415 0.000851904 15 1 0.000279493 -0.000018661 0.000087211 16 1 -0.000180726 0.000012708 -0.000061515 ------------------------------------------------------------------- Cartesian Forces: Max 0.015936212 RMS 0.006368505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004576258 RMS 0.001636712 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06447 0.00921 0.01445 0.01507 0.01569 Eigenvalues --- 0.01697 0.02774 0.03185 0.03576 0.03787 Eigenvalues --- 0.03996 0.04205 0.05266 0.05522 0.05671 Eigenvalues --- 0.06042 0.06092 0.06387 0.06748 0.06909 Eigenvalues --- 0.07296 0.07375 0.11206 0.12467 0.13490 Eigenvalues --- 0.13889 0.14384 0.18865 0.30783 0.40328 Eigenvalues --- 0.40416 0.40621 0.40714 0.40817 0.40829 Eigenvalues --- 0.40866 0.40899 0.41038 0.41041 0.43255 Eigenvalues --- 0.44635 0.51093 Eigenvectors required to have negative eigenvalues: R1 R10 R2 R5 R8 1 -0.55521 0.55383 0.15335 0.15318 -0.15313 R13 D20 D21 D14 D39 1 -0.15259 0.14864 0.14232 0.14167 0.14088 RFO step: Lambda0=1.916427340D-06 Lambda=-7.69437532D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.02532677 RMS(Int)= 0.00157475 Iteration 2 RMS(Cart)= 0.00128396 RMS(Int)= 0.00124594 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00124594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09701 -0.00242 0.00000 -0.17787 -0.17788 3.91912 R2 2.61045 0.00015 0.00000 0.00559 0.00563 2.61608 R3 2.02392 0.00047 0.00000 0.00349 0.00349 2.02740 R4 2.02754 0.00058 0.00000 0.00311 0.00311 2.03065 R5 2.61035 0.00014 0.00000 0.00548 0.00548 2.61583 R6 2.02393 0.00046 0.00000 0.00346 0.00346 2.02739 R7 2.02757 0.00059 0.00000 0.00307 0.00307 2.03063 R8 2.61114 0.00042 0.00000 0.00416 0.00412 2.61526 R9 2.03056 0.00004 0.00000 0.00124 0.00124 2.03180 R10 4.09189 -0.00274 0.00000 -0.17294 -0.17293 3.91897 R11 2.02396 0.00048 0.00000 0.00349 0.00349 2.02745 R12 2.02754 0.00060 0.00000 0.00314 0.00314 2.03068 R13 2.61107 0.00045 0.00000 0.00453 0.00453 2.61560 R14 2.02755 0.00059 0.00000 0.00317 0.00317 2.03072 R15 2.02397 0.00049 0.00000 0.00351 0.00351 2.02748 R16 2.03058 0.00006 0.00000 0.00120 0.00120 2.03178 A1 1.70695 0.00140 0.00000 0.05101 0.05046 1.75742 A2 1.62382 0.00083 0.00000 0.03670 0.03694 1.66076 A3 1.71089 0.00118 0.00000 0.03864 0.03862 1.74950 A4 2.08309 -0.00085 0.00000 -0.00880 -0.01228 2.07080 A5 2.10088 0.00097 0.00000 -0.00636 -0.00899 2.09190 A6 2.03658 -0.00143 0.00000 -0.03259 -0.03512 2.00146 A7 1.70673 0.00135 0.00000 0.05023 0.04963 1.75635 A8 1.62554 0.00076 0.00000 0.03520 0.03549 1.66103 A9 1.70949 0.00127 0.00000 0.04044 0.04041 1.74989 A10 2.08346 -0.00088 0.00000 -0.00923 -0.01260 2.07086 A11 2.10058 0.00101 0.00000 -0.00579 -0.00845 2.09213 A12 2.03650 -0.00143 0.00000 -0.03257 -0.03511 2.00139 A13 2.09473 0.00154 0.00000 0.00572 0.00224 2.09697 A14 2.08427 -0.00102 0.00000 -0.01168 -0.01178 2.07249 A15 2.08393 -0.00099 0.00000 -0.01127 -0.01139 2.07253 A16 1.70712 0.00140 0.00000 0.05007 0.04946 1.75657 A17 2.08266 -0.00089 0.00000 -0.00857 -0.01194 2.07072 A18 2.10064 0.00100 0.00000 -0.00550 -0.00791 2.09273 A19 1.62578 0.00087 0.00000 0.03607 0.03636 1.66214 A20 1.71056 0.00120 0.00000 0.03691 0.03685 1.74741 A21 2.03659 -0.00145 0.00000 -0.03268 -0.03507 2.00152 A22 1.70806 0.00139 0.00000 0.04907 0.04853 1.75658 A23 1.71192 0.00114 0.00000 0.03598 0.03594 1.74786 A24 1.62451 0.00092 0.00000 0.03711 0.03737 1.66188 A25 2.10115 0.00095 0.00000 -0.00644 -0.00876 2.09240 A26 2.08244 -0.00087 0.00000 -0.00810 -0.01147 2.07096 A27 2.03588 -0.00142 0.00000 -0.03200 -0.03437 2.00151 A28 2.09576 0.00137 0.00000 0.00440 0.00092 2.09668 A29 2.08360 -0.00090 0.00000 -0.01079 -0.01097 2.07263 A30 2.08389 -0.00095 0.00000 -0.01104 -0.01123 2.07265 D1 -1.01300 0.00220 0.00000 0.03059 0.03181 -0.98119 D2 1.08521 0.00163 0.00000 0.03507 0.03590 1.12111 D3 3.13596 0.00049 0.00000 0.01387 0.01412 -3.13311 D4 1.08454 0.00169 0.00000 0.03576 0.03667 1.12120 D5 -3.10044 0.00112 0.00000 0.04024 0.04076 -3.05968 D6 -1.04969 -0.00002 0.00000 0.01904 0.01898 -1.03071 D7 3.13523 0.00054 0.00000 0.01456 0.01487 -3.13308 D8 -1.04974 -0.00002 0.00000 0.01904 0.01896 -1.03078 D9 1.00101 -0.00117 0.00000 -0.00216 -0.00281 0.99819 D10 1.32893 -0.00291 0.00000 -0.09166 -0.09169 1.23724 D11 -1.59821 -0.00027 0.00000 0.00218 0.00202 -1.59620 D12 -0.38073 -0.00452 0.00000 -0.16254 -0.16168 -0.54241 D13 2.97531 -0.00188 0.00000 -0.06870 -0.06797 2.90735 D14 -3.13734 -0.00033 0.00000 -0.01476 -0.01528 3.13056 D15 0.21870 0.00231 0.00000 0.07908 0.07843 0.29713 D16 1.33116 -0.00302 0.00000 -0.09319 -0.09324 1.23792 D17 -1.59430 -0.00038 0.00000 -0.00114 -0.00131 -1.59561 D18 -0.38046 -0.00451 0.00000 -0.16183 -0.16097 -0.54142 D19 2.97726 -0.00187 0.00000 -0.06978 -0.06903 2.90823 D20 -3.13701 -0.00035 0.00000 -0.01455 -0.01507 3.13111 D21 0.22072 0.00229 0.00000 0.07751 0.07686 0.29758 D22 -1.33187 0.00293 0.00000 0.09291 0.09291 -1.23896 D23 0.38009 0.00458 0.00000 0.16254 0.16170 0.54179 D24 3.13476 0.00031 0.00000 0.01846 0.01893 -3.12950 D25 1.59364 0.00029 0.00000 0.00082 0.00093 1.59456 D26 -2.97759 0.00193 0.00000 0.07045 0.06972 -2.90787 D27 -0.22292 -0.00233 0.00000 -0.07363 -0.07305 -0.29597 D28 1.01372 -0.00219 0.00000 -0.02949 -0.03065 0.98306 D29 -3.13370 -0.00056 0.00000 -0.01452 -0.01485 3.13464 D30 -1.08345 -0.00168 0.00000 -0.03531 -0.03618 -1.11963 D31 -1.08378 -0.00165 0.00000 -0.03481 -0.03566 -1.11944 D32 1.05198 -0.00002 0.00000 -0.01985 -0.01985 1.03213 D33 3.10224 -0.00114 0.00000 -0.04063 -0.04119 3.06105 D34 -3.13481 -0.00050 0.00000 -0.01326 -0.01353 3.13484 D35 -0.99904 0.00113 0.00000 0.00170 0.00227 -0.99677 D36 1.05121 0.00002 0.00000 -0.01908 -0.01906 1.03215 D37 -1.33003 0.00285 0.00000 0.09239 0.09233 -1.23770 D38 1.59708 0.00022 0.00000 -0.00143 -0.00135 1.59573 D39 3.13422 0.00032 0.00000 0.01985 0.02030 -3.12866 D40 -0.22186 -0.00231 0.00000 -0.07397 -0.07338 -0.29524 D41 0.38094 0.00455 0.00000 0.16273 0.16188 0.54282 D42 -2.97514 0.00192 0.00000 0.06890 0.06820 -2.90694 Item Value Threshold Converged? Maximum Force 0.004576 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.088975 0.001800 NO RMS Displacement 0.025081 0.001200 NO Predicted change in Energy=-4.945446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.807680 -1.003311 -0.039344 2 6 0 -0.733792 -1.012741 -0.038401 3 6 0 -0.472217 0.346490 -0.051898 4 6 0 -0.725340 1.114196 1.071415 5 6 0 -2.799140 1.124449 1.069040 6 6 0 -3.061553 -0.234487 1.083570 7 1 0 -0.639962 -1.545474 0.888098 8 1 0 -0.544649 -1.602877 -0.916271 9 1 0 -2.901555 -0.548156 -1.006320 10 1 0 -3.003507 -2.059712 -0.019852 11 1 0 -0.630835 0.658206 2.037961 12 1 0 -0.531294 2.170958 1.052960 13 1 0 -2.986507 1.715381 1.946812 14 1 0 -2.893033 1.656735 0.142240 15 1 0 -3.183712 -0.727567 2.031168 16 1 0 -0.351155 0.840369 -0.999234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.073910 0.000000 3 C 2.697501 1.384238 0.000000 4 C 3.170767 2.399089 1.383934 0.000000 5 C 2.399156 3.171699 2.697461 2.073827 0.000000 6 C 1.384369 2.698698 2.886431 2.697589 1.384116 7 H 2.419316 1.072850 2.119259 2.667347 3.438499 8 H 2.499958 1.074566 2.133640 3.371355 4.057400 9 H 1.072856 2.419071 2.759166 3.437486 2.667436 10 H 1.074575 2.499620 3.492602 4.056427 3.371399 11 H 3.437221 2.667198 2.118923 1.072879 2.420276 12 H 4.055989 3.371649 2.133749 1.074589 2.497713 13 H 3.371658 4.056901 3.491469 2.498123 1.074612 14 H 2.667603 3.438177 2.759489 2.420043 1.072895 15 H 2.122370 3.219712 3.583988 3.218200 2.122156 16 H 3.217928 2.122176 1.075183 2.121929 3.217312 6 7 8 9 10 6 C 0.000000 7 H 2.760616 0.000000 8 H 3.493803 1.807796 0.000000 9 H 2.119346 3.114203 2.583708 0.000000 10 H 2.133625 2.583633 2.656737 1.807848 0.000000 11 H 2.759738 2.485654 3.721211 3.984862 4.153462 12 H 3.491320 3.721674 4.256746 4.153595 5.016107 13 H 2.133730 4.154554 5.017046 3.721801 4.256686 14 H 2.119250 3.985822 4.154567 2.486123 3.721620 15 H 1.075171 2.906242 4.051940 3.055836 2.452298 16 H 3.583245 3.055762 2.452300 2.903893 4.050263 11 12 13 14 15 11 H 0.000000 12 H 1.807914 0.000000 13 H 2.583625 2.652281 0.000000 14 H 3.115824 2.582953 1.807943 0.000000 15 H 2.904754 4.048909 2.452346 3.055723 0.000000 16 H 3.055480 2.452431 4.048446 2.903543 4.434540 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 -1.000155 -1.202353 -0.260019 2 6 0 1.007489 -1.197028 0.260019 3 6 0 1.412226 0.004133 -0.296321 4 6 0 1.000164 1.202049 0.260882 5 6 0 -1.006986 1.196794 -0.260732 6 6 0 -1.412733 -0.003633 0.296154 7 1 0 0.833490 -1.241312 1.317739 8 1 0 1.322188 -2.124539 -0.181998 9 1 0 -0.825634 -1.245570 -1.317703 10 1 0 -1.309492 -2.131697 0.181955 11 1 0 0.826258 1.244331 1.318728 12 1 0 1.307583 2.132181 -0.180806 13 1 0 -1.319855 2.124977 0.181284 14 1 0 -0.833029 1.240542 -1.318526 15 1 0 -1.796332 -0.004384 1.300566 16 1 0 1.794791 0.005705 -1.301140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173321 3.9362674 2.4526357 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 231.1834194055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000040 0.006588 -0.002009 Ang= -0.79 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=4724575. 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) = -231.618583044 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.005086236 -0.001031392 0.000030101 2 6 -0.005208613 -0.000556009 -0.000765475 3 6 0.003880360 -0.000428781 0.000545809 4 6 -0.005166605 0.001197088 0.000105216 5 6 0.005118491 0.000585152 0.000946138 6 6 -0.003727133 0.000308873 -0.000801242 7 1 0.001203430 -0.001278172 -0.000272996 8 1 -0.000094350 -0.000247580 -0.000322114 9 1 -0.001207586 -0.000961539 -0.000883301 10 1 0.000058491 -0.000401753 -0.000044642 11 1 0.001117386 0.000982422 0.000885566 12 1 0.000056689 0.000355636 0.000002566 13 1 -0.000043517 0.000222588 0.000271159 14 1 -0.001106434 0.001267435 0.000309213 15 1 0.000024130 -0.000103905 0.000187972 16 1 0.000009026 0.000089936 -0.000193969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005208613 RMS 0.001789047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002556206 RMS 0.000749585 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06396 0.00920 0.01334 0.01503 0.01565 Eigenvalues --- 0.01761 0.02738 0.03156 0.03544 0.03703 Eigenvalues --- 0.03928 0.04171 0.05168 0.05453 0.05601 Eigenvalues --- 0.06018 0.06054 0.06348 0.06701 0.06809 Eigenvalues --- 0.07221 0.07283 0.11135 0.12356 0.13112 Eigenvalues --- 0.13550 0.14212 0.18461 0.30652 0.40305 Eigenvalues --- 0.40415 0.40621 0.40713 0.40816 0.40828 Eigenvalues --- 0.40863 0.40897 0.41038 0.41041 0.43180 Eigenvalues --- 0.44618 0.51111 Eigenvectors required to have negative eigenvalues: R1 R10 R2 R5 R8 1 0.55855 -0.55689 -0.15501 -0.15478 0.15469 R13 D20 D14 D21 D39 1 0.15405 -0.14545 -0.13857 -0.13814 -0.13802 RFO step: Lambda0=1.451257656D-10 Lambda=-1.32681773D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01858926 RMS(Int)= 0.00034454 Iteration 2 RMS(Cart)= 0.00030873 RMS(Int)= 0.00019997 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91912 -0.00216 0.00000 -0.09949 -0.09948 3.81964 R2 2.61608 0.00235 0.00000 0.00818 0.00817 2.62425 R3 2.02740 0.00049 0.00000 0.00248 0.00248 2.02988 R4 2.03065 0.00038 0.00000 0.00244 0.00244 2.03309 R5 2.61583 0.00244 0.00000 0.00854 0.00854 2.62437 R6 2.02739 0.00050 0.00000 0.00245 0.00245 2.02985 R7 2.03063 0.00038 0.00000 0.00242 0.00242 2.03306 R8 2.61526 0.00256 0.00000 0.00908 0.00908 2.62434 R9 2.03180 0.00021 0.00000 0.00111 0.00111 2.03291 R10 3.91897 -0.00205 0.00000 -0.09850 -0.09851 3.82046 R11 2.02745 0.00048 0.00000 0.00231 0.00231 2.02976 R12 2.03068 0.00036 0.00000 0.00240 0.00240 2.03308 R13 2.61560 0.00245 0.00000 0.00865 0.00866 2.62426 R14 2.03072 0.00035 0.00000 0.00236 0.00236 2.03309 R15 2.02748 0.00046 0.00000 0.00229 0.00229 2.02977 R16 2.03178 0.00021 0.00000 0.00116 0.00116 2.03294 A1 1.75742 0.00012 0.00000 0.01908 0.01888 1.77629 A2 1.66076 0.00049 0.00000 0.01932 0.01926 1.68002 A3 1.74950 -0.00009 0.00000 0.00801 0.00816 1.75766 A4 2.07080 -0.00011 0.00000 0.00277 0.00216 2.07296 A5 2.09190 0.00030 0.00000 -0.01070 -0.01087 2.08103 A6 2.00146 -0.00047 0.00000 -0.01576 -0.01607 1.98539 A7 1.75635 0.00022 0.00000 0.02040 0.02020 1.77655 A8 1.66103 0.00047 0.00000 0.01889 0.01883 1.67985 A9 1.74989 -0.00015 0.00000 0.00802 0.00817 1.75807 A10 2.07086 -0.00012 0.00000 0.00243 0.00180 2.07266 A11 2.09213 0.00028 0.00000 -0.01104 -0.01124 2.08089 A12 2.00139 -0.00045 0.00000 -0.01554 -0.01585 1.98554 A13 2.09697 0.00044 0.00000 0.00415 0.00348 2.10045 A14 2.07249 -0.00031 0.00000 -0.00769 -0.00777 2.06473 A15 2.07253 -0.00030 0.00000 -0.00791 -0.00798 2.06456 A16 1.75657 0.00012 0.00000 0.02013 0.01993 1.77651 A17 2.07072 -0.00010 0.00000 0.00383 0.00327 2.07399 A18 2.09273 0.00027 0.00000 -0.01229 -0.01253 2.08020 A19 1.66214 0.00042 0.00000 0.01596 0.01588 1.67802 A20 1.74741 0.00001 0.00000 0.01075 0.01093 1.75834 A21 2.00152 -0.00046 0.00000 -0.01540 -0.01572 1.98581 A22 1.75658 0.00016 0.00000 0.01934 0.01915 1.77573 A23 1.74786 -0.00005 0.00000 0.01002 0.01020 1.75806 A24 1.66188 0.00044 0.00000 0.01692 0.01683 1.67871 A25 2.09240 0.00029 0.00000 -0.01202 -0.01224 2.08016 A26 2.07096 -0.00012 0.00000 0.00372 0.00316 2.07412 A27 2.00151 -0.00046 0.00000 -0.01526 -0.01557 1.98595 A28 2.09668 0.00054 0.00000 0.00490 0.00424 2.10092 A29 2.07263 -0.00034 0.00000 -0.00793 -0.00800 2.06464 A30 2.07265 -0.00036 0.00000 -0.00829 -0.00834 2.06431 D1 -0.98119 0.00062 0.00000 0.01815 0.01822 -0.96297 D2 1.12111 0.00067 0.00000 0.03019 0.03031 1.15142 D3 -3.13311 0.00029 0.00000 0.02031 0.02032 -3.11279 D4 1.12120 0.00066 0.00000 0.03040 0.03052 1.15172 D5 -3.05968 0.00071 0.00000 0.04244 0.04261 -3.01707 D6 -1.03071 0.00034 0.00000 0.03256 0.03261 -0.99809 D7 -3.13308 0.00028 0.00000 0.02038 0.02040 -3.11269 D8 -1.03078 0.00033 0.00000 0.03242 0.03248 -0.99829 D9 0.99819 -0.00004 0.00000 0.02254 0.02249 1.02068 D10 1.23724 -0.00048 0.00000 -0.03842 -0.03836 1.19888 D11 -1.59620 0.00015 0.00000 0.00420 0.00426 -1.59194 D12 -0.54241 -0.00110 0.00000 -0.07350 -0.07341 -0.61582 D13 2.90735 -0.00047 0.00000 -0.03089 -0.03080 2.87655 D14 3.13056 -0.00039 0.00000 -0.02009 -0.02021 3.11035 D15 0.29713 0.00024 0.00000 0.02252 0.02240 0.31953 D16 1.23792 -0.00048 0.00000 -0.03978 -0.03972 1.19820 D17 -1.59561 0.00017 0.00000 0.00332 0.00338 -1.59223 D18 -0.54142 -0.00113 0.00000 -0.07503 -0.07493 -0.61635 D19 2.90823 -0.00048 0.00000 -0.03192 -0.03183 2.87640 D20 3.13111 -0.00041 0.00000 -0.02069 -0.02082 3.11029 D21 0.29758 0.00024 0.00000 0.02241 0.02228 0.31985 D22 -1.23896 0.00053 0.00000 0.04047 0.04041 -1.19855 D23 0.54179 0.00106 0.00000 0.07254 0.07246 0.61425 D24 -3.12950 0.00034 0.00000 0.01870 0.01885 -3.11064 D25 1.59456 -0.00012 0.00000 -0.00260 -0.00264 1.59192 D26 -2.90787 0.00042 0.00000 0.02948 0.02941 -2.87846 D27 -0.29597 -0.00031 0.00000 -0.02436 -0.02420 -0.32017 D28 0.98306 -0.00066 0.00000 -0.01937 -0.01947 0.96359 D29 3.13464 -0.00032 0.00000 -0.02230 -0.02232 3.11232 D30 -1.11963 -0.00069 0.00000 -0.03202 -0.03214 -1.15177 D31 -1.11944 -0.00070 0.00000 -0.03206 -0.03217 -1.15161 D32 1.03213 -0.00035 0.00000 -0.03499 -0.03502 0.99711 D33 3.06105 -0.00073 0.00000 -0.04471 -0.04484 3.01621 D34 3.13484 -0.00033 0.00000 -0.02208 -0.02209 3.11275 D35 -0.99677 0.00002 0.00000 -0.02501 -0.02495 -1.02171 D36 1.03215 -0.00036 0.00000 -0.03474 -0.03477 0.99738 D37 -1.23770 0.00046 0.00000 0.03880 0.03875 -1.19895 D38 1.59573 -0.00017 0.00000 -0.00375 -0.00379 1.59194 D39 -3.12866 0.00030 0.00000 0.01836 0.01850 -3.11017 D40 -0.29524 -0.00032 0.00000 -0.02420 -0.02405 -0.31928 D41 0.54282 0.00104 0.00000 0.07150 0.07143 0.61424 D42 -2.90694 0.00041 0.00000 0.02895 0.02888 -2.87806 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.051619 0.001800 NO RMS Displacement 0.018545 0.001200 NO Predicted change in Energy=-7.135210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781694 -1.008348 -0.041432 2 6 0 -0.760445 -1.016888 -0.041214 3 6 0 -0.470971 0.341362 -0.042461 4 6 0 -0.751533 1.119577 1.073008 5 6 0 -2.773211 1.128627 1.072326 6 6 0 -3.061897 -0.229733 1.073789 7 1 0 -0.645961 -1.568785 0.873170 8 1 0 -0.562501 -1.596976 -0.925388 9 1 0 -2.896848 -0.574284 -1.017220 10 1 0 -2.986031 -2.064161 -0.009907 11 1 0 -0.638858 0.685522 2.049018 12 1 0 -0.546205 2.175186 1.041378 13 1 0 -2.971210 1.707991 1.956980 14 1 0 -2.886114 1.681295 0.158261 15 1 0 -3.187744 -0.722975 2.021519 16 1 0 -0.344709 0.835050 -0.989884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.021268 0.000000 3 C 2.676034 1.388755 0.000000 4 C 3.145091 2.409575 1.388741 0.000000 5 C 2.409811 3.145542 2.676348 2.021699 0.000000 6 C 1.388694 2.675729 2.878377 2.675522 1.388698 7 H 2.389967 1.074149 2.125480 2.697846 3.441059 8 H 2.460220 1.075847 2.131922 3.377718 4.038194 9 H 1.074167 2.390127 2.770097 3.441016 2.698405 10 H 1.075866 2.459877 3.480392 4.037558 3.377930 11 H 3.439611 2.698528 2.126244 1.074102 2.388667 12 H 4.037918 3.377461 2.131496 1.075858 2.460853 13 H 3.377583 4.037974 3.480895 2.460611 1.075863 14 H 2.699066 3.440705 2.769227 2.389294 1.074106 15 H 2.121811 3.198912 3.574028 3.198405 2.121611 16 H 3.199465 2.121907 1.075770 2.121788 3.199456 6 7 8 9 10 6 C 0.000000 7 H 2.769486 0.000000 8 H 3.480380 1.800714 0.000000 9 H 2.125624 3.103079 2.550198 0.000000 10 H 2.131966 2.549736 2.632464 1.800657 0.000000 11 H 2.767649 2.542551 3.750028 4.010915 4.160426 12 H 3.480430 3.749075 4.254132 4.162083 5.003000 13 H 2.131437 4.161574 5.003273 3.749690 4.254174 14 H 2.126292 4.011533 4.161794 2.543522 3.750560 15 H 1.075787 2.914577 4.042282 3.056250 2.442573 16 H 3.574300 3.056166 2.442610 2.915541 4.042569 11 12 13 14 15 11 H 0.000000 12 H 1.800839 0.000000 13 H 2.548291 2.633866 0.000000 14 H 3.101078 2.549313 1.800929 0.000000 15 H 2.912291 4.041997 2.441444 3.056669 0.000000 16 H 3.056764 2.441842 4.042839 2.914293 4.424798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974750 -1.206973 -0.257269 2 6 0 0.979940 -1.202788 0.257215 3 6 0 1.411997 0.003030 -0.279412 4 6 0 0.974693 1.206781 0.257571 5 6 0 -0.980250 1.202831 -0.257647 6 6 0 -1.411606 -0.002979 0.279414 7 1 0 0.821884 -1.269385 1.317582 8 1 0 1.307025 -2.124472 -0.191071 9 1 0 -0.816588 -1.273250 -1.317659 10 1 0 -1.297516 -2.130066 0.191295 11 1 0 0.814084 1.273155 1.317521 12 1 0 1.298419 2.129651 -0.190741 13 1 0 -1.307578 2.124096 0.191361 14 1 0 -0.820650 1.270268 -1.317687 15 1 0 -1.803203 -0.003538 1.281396 16 1 0 1.803976 0.004128 -1.281227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973423 4.0333806 2.4743932 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 231.8418151640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000017 0.003035 0.000324 Ang= 0.35 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619300972 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000339246 -0.000104213 -0.000800335 2 6 -0.000278577 -0.000650707 0.000364113 3 6 0.000489952 0.000102270 0.000058983 4 6 -0.000119874 0.000096142 0.000582845 5 6 0.000201817 0.000495564 -0.000300793 6 6 -0.000638564 0.000082861 0.000105665 7 1 0.000303326 -0.000121045 -0.000020594 8 1 -0.000181391 0.000223250 -0.000255165 9 1 -0.000305527 -0.000060752 -0.000063007 10 1 0.000161150 -0.000060652 0.000349532 11 1 0.000471030 0.000024061 0.000039901 12 1 -0.000232543 0.000091769 -0.000264098 13 1 0.000211620 -0.000166571 0.000209929 14 1 -0.000434337 0.000047399 -0.000003728 15 1 -0.000115073 -0.000001793 -0.000011675 16 1 0.000127746 0.000002419 0.000008427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800335 RMS 0.000289443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484886 RMS 0.000158071 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06371 0.00920 0.01248 0.01501 0.01563 Eigenvalues --- 0.01802 0.02721 0.03143 0.03533 0.03666 Eigenvalues --- 0.03898 0.04142 0.05123 0.05431 0.05610 Eigenvalues --- 0.06008 0.06042 0.06332 0.06677 0.06758 Eigenvalues --- 0.07191 0.07253 0.11088 0.12292 0.12912 Eigenvalues --- 0.13367 0.14132 0.18255 0.30599 0.40292 Eigenvalues --- 0.40414 0.40620 0.40713 0.40816 0.40827 Eigenvalues --- 0.40861 0.40896 0.41037 0.41040 0.43144 Eigenvalues --- 0.44610 0.51085 Eigenvectors required to have negative eigenvalues: R1 R10 R2 R5 R8 1 0.56224 -0.55634 -0.15593 -0.15571 0.15538 R13 D20 D39 D21 D14 1 0.15473 -0.14327 -0.13683 -0.13653 -0.13644 RFO step: Lambda0=3.144380750D-07 Lambda=-4.57037704D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386584 RMS(Int)= 0.00001312 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81964 0.00021 0.00000 -0.00128 -0.00128 3.81837 R2 2.62425 0.00048 0.00000 0.00122 0.00122 2.62547 R3 2.02988 0.00007 0.00000 0.00028 0.00028 2.03016 R4 2.03309 0.00004 0.00000 0.00025 0.00025 2.03334 R5 2.62437 0.00048 0.00000 0.00102 0.00102 2.62539 R6 2.02985 0.00008 0.00000 0.00034 0.00034 2.03018 R7 2.03306 0.00006 0.00000 0.00029 0.00029 2.03335 R8 2.62434 0.00031 0.00000 0.00095 0.00095 2.62529 R9 2.03291 0.00001 0.00000 0.00016 0.00016 2.03307 R10 3.82046 0.00037 0.00000 -0.00299 -0.00299 3.81747 R11 2.02976 0.00008 0.00000 0.00042 0.00042 2.03018 R12 2.03308 0.00005 0.00000 0.00020 0.00020 2.03328 R13 2.62426 0.00034 0.00000 0.00116 0.00116 2.62542 R14 2.03309 0.00004 0.00000 0.00018 0.00018 2.03327 R15 2.02977 0.00007 0.00000 0.00039 0.00039 2.03016 R16 2.03294 0.00000 0.00000 0.00010 0.00010 2.03304 A1 1.77629 -0.00001 0.00000 0.00098 0.00097 1.77727 A2 1.68002 0.00023 0.00000 0.00493 0.00493 1.68495 A3 1.75766 -0.00013 0.00000 -0.00193 -0.00193 1.75573 A4 2.07296 -0.00006 0.00000 0.00083 0.00082 2.07378 A5 2.08103 -0.00005 0.00000 -0.00378 -0.00378 2.07725 A6 1.98539 0.00007 0.00000 0.00089 0.00089 1.98628 A7 1.77655 -0.00004 0.00000 0.00019 0.00019 1.77674 A8 1.67985 0.00026 0.00000 0.00526 0.00526 1.68511 A9 1.75807 -0.00015 0.00000 -0.00258 -0.00258 1.75548 A10 2.07266 -0.00005 0.00000 0.00133 0.00132 2.07398 A11 2.08089 -0.00004 0.00000 -0.00339 -0.00339 2.07750 A12 1.98554 0.00005 0.00000 0.00063 0.00063 1.98617 A13 2.10045 0.00009 0.00000 0.00253 0.00252 2.10297 A14 2.06473 -0.00007 0.00000 -0.00217 -0.00217 2.06256 A15 2.06456 -0.00004 0.00000 -0.00160 -0.00160 2.06295 A16 1.77651 -0.00007 0.00000 0.00021 0.00021 1.77671 A17 2.07399 -0.00012 0.00000 -0.00150 -0.00152 2.07246 A18 2.08020 0.00001 0.00000 -0.00211 -0.00211 2.07809 A19 1.67802 0.00034 0.00000 0.00911 0.00911 1.68713 A20 1.75834 -0.00014 0.00000 -0.00317 -0.00317 1.75517 A21 1.98581 0.00004 0.00000 0.00037 0.00037 1.98618 A22 1.77573 0.00002 0.00000 0.00153 0.00153 1.77726 A23 1.75806 -0.00016 0.00000 -0.00280 -0.00280 1.75526 A24 1.67871 0.00028 0.00000 0.00790 0.00791 1.68661 A25 2.08016 -0.00001 0.00000 -0.00244 -0.00244 2.07772 A26 2.07412 -0.00012 0.00000 -0.00154 -0.00156 2.07256 A27 1.98595 0.00005 0.00000 0.00043 0.00042 1.98637 A28 2.10092 0.00000 0.00000 0.00166 0.00165 2.10257 A29 2.06464 -0.00004 0.00000 -0.00193 -0.00193 2.06271 A30 2.06431 0.00001 0.00000 -0.00130 -0.00130 2.06301 D1 -0.96297 0.00001 0.00000 0.00305 0.00304 -0.95993 D2 1.15142 0.00003 0.00000 0.00613 0.00613 1.15755 D3 -3.11279 0.00012 0.00000 0.00761 0.00761 -3.10518 D4 1.15172 0.00001 0.00000 0.00570 0.00570 1.15742 D5 -3.01707 0.00004 0.00000 0.00877 0.00878 -3.00829 D6 -0.99809 0.00013 0.00000 0.01026 0.01026 -0.98783 D7 -3.11269 0.00012 0.00000 0.00750 0.00750 -3.10518 D8 -0.99829 0.00014 0.00000 0.01058 0.01059 -0.98771 D9 1.02068 0.00023 0.00000 0.01207 0.01207 1.03275 D10 1.19888 0.00003 0.00000 -0.00319 -0.00319 1.19569 D11 -1.59194 0.00013 0.00000 0.00204 0.00204 -1.58990 D12 -0.61582 -0.00022 0.00000 -0.00998 -0.00998 -0.62579 D13 2.87655 -0.00012 0.00000 -0.00474 -0.00475 2.87180 D14 3.11035 -0.00016 0.00000 -0.00648 -0.00648 3.10387 D15 0.31953 -0.00005 0.00000 -0.00125 -0.00125 0.31828 D16 1.19820 0.00007 0.00000 -0.00183 -0.00184 1.19637 D17 -1.59223 0.00016 0.00000 0.00245 0.00245 -1.58979 D18 -0.61635 -0.00020 0.00000 -0.00870 -0.00870 -0.62506 D19 2.87640 -0.00011 0.00000 -0.00442 -0.00442 2.87198 D20 3.11029 -0.00016 0.00000 -0.00628 -0.00627 3.10401 D21 0.31985 -0.00007 0.00000 -0.00199 -0.00199 0.31786 D22 -1.19855 0.00000 0.00000 0.00169 0.00169 -1.19686 D23 0.61425 0.00032 0.00000 0.01217 0.01216 0.62641 D24 -3.11064 0.00021 0.00000 0.00630 0.00630 -3.10434 D25 1.59192 -0.00010 0.00000 -0.00271 -0.00270 1.58922 D26 -2.87846 0.00022 0.00000 0.00777 0.00777 -2.87070 D27 -0.32017 0.00011 0.00000 0.00191 0.00191 -0.31827 D28 0.96359 -0.00005 0.00000 -0.00270 -0.00270 0.96090 D29 3.11232 -0.00011 0.00000 -0.00584 -0.00583 3.10649 D30 -1.15177 -0.00001 0.00000 -0.00391 -0.00392 -1.15569 D31 -1.15161 -0.00001 0.00000 -0.00399 -0.00399 -1.15560 D32 0.99711 -0.00007 0.00000 -0.00712 -0.00713 0.98999 D33 3.01621 0.00002 0.00000 -0.00520 -0.00521 3.01100 D34 3.11275 -0.00012 0.00000 -0.00609 -0.00609 3.10666 D35 -1.02171 -0.00017 0.00000 -0.00923 -0.00922 -1.03094 D36 0.99738 -0.00008 0.00000 -0.00730 -0.00731 0.99007 D37 -1.19895 0.00001 0.00000 0.00276 0.00276 -1.19619 D38 1.59194 -0.00010 0.00000 -0.00260 -0.00260 1.58934 D39 -3.11017 0.00019 0.00000 0.00618 0.00618 -3.10399 D40 -0.31928 0.00008 0.00000 0.00082 0.00082 -0.31846 D41 0.61424 0.00032 0.00000 0.01260 0.01260 0.62684 D42 -2.87806 0.00020 0.00000 0.00725 0.00724 -2.87082 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.013636 0.001800 NO RMS Displacement 0.003863 0.001200 NO Predicted change in Energy=-2.274708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781212 -1.008533 -0.043441 2 6 0 -0.760647 -1.018672 -0.040102 3 6 0 -0.469724 0.339823 -0.038762 4 6 0 -0.752087 1.120089 1.075447 5 6 0 -2.772172 1.130479 1.071237 6 6 0 -3.063966 -0.227845 1.070490 7 1 0 -0.642397 -1.574703 0.871504 8 1 0 -0.564468 -1.593826 -0.928072 9 1 0 -2.899812 -0.578557 -1.020791 10 1 0 -2.984426 -2.064500 -0.005947 11 1 0 -0.631642 0.688935 2.052059 12 1 0 -0.549321 2.176147 1.039035 13 1 0 -2.968409 1.706429 1.958628 14 1 0 -2.891567 1.685136 0.158960 15 1 0 -3.189912 -0.721330 2.018138 16 1 0 -0.344169 0.833387 -0.986439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020593 0.000000 3 C 2.676016 1.389297 0.000000 4 C 3.146473 2.412223 1.389246 0.000000 5 C 2.412045 3.146451 2.675538 2.020116 0.000000 6 C 1.389340 2.676583 2.877982 2.676142 1.389312 7 H 2.394201 1.074327 2.126925 2.704723 3.448745 8 H 2.457457 1.076002 2.130457 3.378553 4.036463 9 H 1.074317 2.394050 2.777253 3.448526 2.704382 10 H 1.075996 2.457665 3.479307 4.036627 3.378353 11 H 3.448647 2.703646 2.125941 1.074324 2.395587 12 H 4.036741 3.378766 2.130743 1.075964 2.456730 13 H 3.378512 4.036745 3.478593 2.456804 1.075960 14 H 2.703516 3.448336 2.777460 2.395120 1.074313 15 H 2.121234 3.197826 3.571597 3.197261 2.121397 16 H 3.197045 2.121115 1.075854 2.121313 3.196482 6 7 8 9 10 6 C 0.000000 7 H 2.778059 0.000000 8 H 3.479604 1.801364 0.000000 9 H 2.126829 3.109502 2.548176 0.000000 10 H 2.130339 2.548513 2.632119 1.801414 0.000000 11 H 2.778518 2.553014 3.754556 4.024119 4.165619 12 H 3.479023 3.755742 4.252345 4.166063 5.000481 13 H 2.130572 4.166293 5.000366 3.755370 4.252025 14 H 2.126054 4.024056 4.165168 2.552683 3.754409 15 H 1.075838 2.921103 4.041580 3.056081 2.437878 16 H 3.571340 3.056107 2.437888 2.919945 4.041049 11 12 13 14 15 11 H 0.000000 12 H 1.801331 0.000000 13 H 2.550393 2.630261 0.000000 14 H 3.111832 2.549850 1.801433 0.000000 15 H 2.921428 4.040635 2.438569 3.055590 0.000000 16 H 3.055483 2.438778 4.040082 2.920044 4.420733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977489 -1.205753 -0.256327 2 6 0 0.976971 -1.206402 0.256394 3 6 0 1.411509 -0.000249 -0.278878 4 6 0 0.977339 1.205821 0.256749 5 6 0 -0.976433 1.206292 -0.256710 6 6 0 -1.411928 0.000561 0.278776 7 1 0 0.825255 -1.277534 1.317573 8 1 0 1.300313 -2.126288 -0.198622 9 1 0 -0.825648 -1.276792 -1.317484 10 1 0 -1.301669 -2.125409 0.198546 11 1 0 0.827315 1.275479 1.318264 12 1 0 1.300852 2.126056 -0.197346 13 1 0 -1.299612 2.126615 0.197437 14 1 0 -0.825832 1.275891 -1.318136 15 1 0 -1.801073 0.000732 1.281768 16 1 0 1.800291 -0.000364 -1.282028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905754 4.0347734 2.4726467 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 231.7712429928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 -0.000631 0.001233 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318547 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000239460 0.000059970 0.000150373 2 6 0.000143186 0.000146659 0.000008275 3 6 0.000114077 -0.000032950 -0.000347875 4 6 0.000017940 -0.000064912 -0.000010187 5 6 -0.000070652 -0.000067680 0.000037835 6 6 0.000053791 -0.000245687 0.000108090 7 1 -0.000165843 -0.000013448 -0.000024433 8 1 -0.000050533 0.000056743 -0.000032635 9 1 0.000168964 -0.000047183 -0.000012086 10 1 0.000066362 -0.000009962 0.000035862 11 1 -0.000325422 0.000106082 0.000087868 12 1 -0.000005645 0.000006590 -0.000107962 13 1 0.000007957 -0.000041265 0.000051793 14 1 0.000294176 0.000133524 0.000044101 15 1 -0.000058654 0.000001657 0.000013781 16 1 0.000049756 0.000011862 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347875 RMS 0.000118742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303870 RMS 0.000092051 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06398 0.00513 0.00931 0.01501 0.01583 Eigenvalues --- 0.01845 0.02724 0.03142 0.03604 0.03662 Eigenvalues --- 0.03896 0.04070 0.05155 0.05450 0.05937 Eigenvalues --- 0.06008 0.06055 0.06343 0.06753 0.07188 Eigenvalues --- 0.07210 0.07591 0.11089 0.12279 0.12896 Eigenvalues --- 0.13346 0.14227 0.18254 0.30616 0.40291 Eigenvalues --- 0.40415 0.40621 0.40713 0.40816 0.40827 Eigenvalues --- 0.40861 0.40896 0.41037 0.41041 0.43139 Eigenvalues --- 0.44609 0.51079 Eigenvectors required to have negative eigenvalues: R10 R1 R8 R13 R2 1 -0.56264 0.55509 0.15596 0.15531 -0.15522 R5 D20 D14 D21 D15 1 -0.15512 -0.14826 -0.14155 -0.13718 -0.13332 RFO step: Lambda0=3.323938861D-07 Lambda=-1.54483659D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400506 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81837 -0.00003 0.00000 -0.00892 -0.00892 3.80944 R2 2.62547 -0.00005 0.00000 0.00041 0.00041 2.62588 R3 2.03016 -0.00003 0.00000 -0.00014 -0.00014 2.03002 R4 2.03334 0.00000 0.00000 0.00022 0.00022 2.03356 R5 2.62539 -0.00006 0.00000 0.00054 0.00054 2.62593 R6 2.03018 -0.00003 0.00000 -0.00019 -0.00019 2.02999 R7 2.03335 -0.00001 0.00000 0.00019 0.00019 2.03354 R8 2.62529 0.00015 0.00000 0.00058 0.00058 2.62588 R9 2.03307 0.00001 0.00000 0.00008 0.00008 2.03315 R10 3.81747 -0.00019 0.00000 -0.00618 -0.00618 3.81129 R11 2.03018 0.00000 0.00000 -0.00015 -0.00015 2.03003 R12 2.03328 0.00001 0.00000 0.00035 0.00035 2.03363 R13 2.62542 0.00013 0.00000 0.00034 0.00034 2.62576 R14 2.03327 0.00002 0.00000 0.00037 0.00037 2.03364 R15 2.03016 0.00000 0.00000 -0.00011 -0.00011 2.03005 R16 2.03304 0.00002 0.00000 0.00015 0.00015 2.03319 A1 1.77727 0.00005 0.00000 0.00172 0.00172 1.77899 A2 1.68495 -0.00020 0.00000 -0.00144 -0.00144 1.68351 A3 1.75573 0.00002 0.00000 0.00012 0.00012 1.75585 A4 2.07378 0.00010 0.00000 0.00262 0.00262 2.07640 A5 2.07725 -0.00004 0.00000 -0.00252 -0.00252 2.07473 A6 1.98628 0.00002 0.00000 -0.00033 -0.00033 1.98595 A7 1.77674 0.00012 0.00000 0.00275 0.00275 1.77949 A8 1.68511 -0.00022 0.00000 -0.00174 -0.00174 1.68337 A9 1.75548 0.00002 0.00000 0.00070 0.00071 1.75619 A10 2.07398 0.00008 0.00000 0.00221 0.00221 2.07619 A11 2.07750 -0.00007 0.00000 -0.00311 -0.00311 2.07439 A12 1.98617 0.00004 0.00000 -0.00007 -0.00007 1.98610 A13 2.10297 -0.00017 0.00000 0.00043 0.00042 2.10339 A14 2.06256 0.00010 0.00000 0.00012 0.00013 2.06269 A15 2.06295 0.00005 0.00000 -0.00071 -0.00071 2.06224 A16 1.77671 0.00012 0.00000 0.00229 0.00228 1.77900 A17 2.07246 0.00016 0.00000 0.00536 0.00536 2.07783 A18 2.07809 -0.00010 0.00000 -0.00374 -0.00374 2.07435 A19 1.68713 -0.00030 0.00000 -0.00583 -0.00583 1.68130 A20 1.75517 0.00002 0.00000 0.00089 0.00090 1.75607 A21 1.98618 0.00002 0.00000 -0.00017 -0.00018 1.98600 A22 1.77726 0.00005 0.00000 0.00118 0.00118 1.77844 A23 1.75526 0.00003 0.00000 0.00068 0.00068 1.75594 A24 1.68661 -0.00025 0.00000 -0.00481 -0.00481 1.68181 A25 2.07772 -0.00006 0.00000 -0.00298 -0.00298 2.07474 A26 2.07256 0.00015 0.00000 0.00518 0.00518 2.07774 A27 1.98637 0.00000 0.00000 -0.00057 -0.00057 1.98580 A28 2.10257 -0.00008 0.00000 0.00133 0.00133 2.10390 A29 2.06271 0.00006 0.00000 -0.00025 -0.00025 2.06246 A30 2.06301 0.00001 0.00000 -0.00093 -0.00092 2.06209 D1 -0.95993 -0.00006 0.00000 0.00244 0.00244 -0.95749 D2 1.15755 -0.00001 0.00000 0.00494 0.00494 1.16248 D3 -3.10518 -0.00003 0.00000 0.00456 0.00456 -3.10062 D4 1.15742 -0.00001 0.00000 0.00520 0.00520 1.16262 D5 -3.00829 0.00004 0.00000 0.00769 0.00769 -3.00060 D6 -0.98783 0.00002 0.00000 0.00732 0.00731 -0.98052 D7 -3.10518 -0.00004 0.00000 0.00450 0.00450 -3.10068 D8 -0.98771 0.00001 0.00000 0.00700 0.00700 -0.98071 D9 1.03275 -0.00001 0.00000 0.00662 0.00662 1.03937 D10 1.19569 -0.00012 0.00000 -0.00353 -0.00353 1.19216 D11 -1.58990 -0.00011 0.00000 -0.00383 -0.00383 -1.59373 D12 -0.62579 0.00005 0.00000 -0.00381 -0.00382 -0.62961 D13 2.87180 0.00006 0.00000 -0.00412 -0.00412 2.86769 D14 3.10387 -0.00008 0.00000 -0.00329 -0.00329 3.10058 D15 0.31828 -0.00007 0.00000 -0.00359 -0.00359 0.31469 D16 1.19637 -0.00015 0.00000 -0.00472 -0.00472 1.19164 D17 -1.58979 -0.00012 0.00000 -0.00406 -0.00406 -1.59385 D18 -0.62506 0.00002 0.00000 -0.00514 -0.00514 -0.63020 D19 2.87198 0.00005 0.00000 -0.00448 -0.00448 2.86750 D20 3.10401 -0.00008 0.00000 -0.00334 -0.00335 3.10067 D21 0.31786 -0.00005 0.00000 -0.00268 -0.00268 0.31518 D22 -1.19686 0.00010 0.00000 0.00505 0.00505 -1.19181 D23 0.62641 -0.00013 0.00000 0.00141 0.00141 0.62783 D24 -3.10434 0.00004 0.00000 0.00400 0.00401 -3.10034 D25 1.58922 0.00008 0.00000 0.00456 0.00455 1.59377 D26 -2.87070 -0.00015 0.00000 0.00092 0.00092 -2.86978 D27 -0.31827 0.00002 0.00000 0.00351 0.00351 -0.31476 D28 0.96090 0.00007 0.00000 -0.00269 -0.00269 0.95821 D29 3.10649 0.00004 0.00000 -0.00524 -0.00524 3.10125 D30 -1.15569 -0.00002 0.00000 -0.00694 -0.00694 -1.16263 D31 -1.15560 -0.00003 0.00000 -0.00711 -0.00711 -1.16271 D32 0.98999 -0.00007 0.00000 -0.00966 -0.00966 0.98033 D33 3.01100 -0.00013 0.00000 -0.01136 -0.01136 2.99964 D34 3.10666 0.00002 0.00000 -0.00559 -0.00559 3.10107 D35 -1.03094 -0.00002 0.00000 -0.00814 -0.00814 -1.03907 D36 0.99007 -0.00008 0.00000 -0.00984 -0.00984 0.98023 D37 -1.19619 0.00008 0.00000 0.00389 0.00389 -1.19230 D38 1.58934 0.00008 0.00000 0.00433 0.00433 1.59367 D39 -3.10399 0.00003 0.00000 0.00352 0.00352 -3.10047 D40 -0.31846 0.00003 0.00000 0.00396 0.00396 -0.31450 D41 0.62684 -0.00014 0.00000 0.00073 0.00073 0.62757 D42 -2.87082 -0.00014 0.00000 0.00116 0.00116 -2.86965 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.012954 0.001800 NO RMS Displacement 0.004005 0.001200 NO Predicted change in Energy=-7.570066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779086 -1.009686 -0.042957 2 6 0 -0.763237 -1.018778 -0.041341 3 6 0 -0.469212 0.339337 -0.038662 4 6 0 -0.753870 1.120690 1.074586 5 6 0 -2.770692 1.130380 1.072431 6 6 0 -3.063664 -0.227872 1.069990 7 1 0 -0.645815 -1.578131 0.868217 8 1 0 -0.566738 -1.590895 -0.931322 9 1 0 -2.897208 -0.583681 -1.022020 10 1 0 -2.981885 -2.065714 -0.001759 11 1 0 -0.638497 0.694873 2.054062 12 1 0 -0.550511 2.176657 1.033609 13 1 0 -2.967002 1.702731 1.962364 14 1 0 -2.886039 1.690453 0.163012 15 1 0 -3.192914 -0.720950 2.017494 16 1 0 -0.339562 0.833047 -0.985758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.015870 0.000000 3 C 2.674958 1.389581 0.000000 4 C 3.144663 2.413028 1.389555 0.000000 5 C 2.413305 3.144717 2.675272 2.016846 0.000000 6 C 1.389557 2.674426 2.877849 2.674656 1.389491 7 H 2.388349 1.074225 2.128451 2.708856 3.448599 8 H 2.453870 1.076102 2.128885 3.378074 4.034573 9 H 1.074243 2.388488 2.777431 3.448845 2.709379 10 H 1.076113 2.453577 3.478384 4.034320 3.378387 11 H 3.447482 2.709774 2.129449 1.074246 2.387367 12 H 4.034640 3.378103 2.128877 1.076151 2.454670 13 H 3.378437 4.034604 3.478779 2.454562 1.076153 14 H 2.710094 3.447895 2.776191 2.387831 1.074257 15 H 2.121340 3.198567 3.573588 3.198382 2.121046 16 H 3.199346 2.121481 1.075895 2.121181 3.199209 6 7 8 9 10 6 C 0.000000 7 H 2.776672 0.000000 8 H 3.478178 1.801321 0.000000 9 H 2.128571 3.103336 2.540433 0.000000 10 H 2.129084 2.540043 2.631060 1.801257 0.000000 11 H 2.775120 2.563754 3.760639 4.024768 4.163977 12 H 3.478364 3.759638 4.249196 4.165581 4.998127 13 H 2.129062 4.165228 4.998266 3.760200 4.249610 14 H 2.129349 4.024867 4.164609 2.564393 3.761000 15 H 1.075916 2.922894 4.043405 3.056948 2.435222 16 H 3.573846 3.056926 2.435173 2.924036 4.043877 11 12 13 14 15 11 H 0.000000 12 H 1.801319 0.000000 13 H 2.538921 2.631847 0.000000 14 H 3.101401 2.539493 1.801214 0.000000 15 H 2.920777 4.043074 2.434811 3.057472 0.000000 16 H 3.057607 2.434673 4.043664 2.922219 4.424482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974139 -1.207231 -0.256705 2 6 0 0.975266 -1.206065 0.256667 3 6 0 1.412455 0.000745 -0.275696 4 6 0 0.974324 1.206963 0.257165 5 6 0 -0.975834 1.206074 -0.257182 6 6 0 -1.412073 -0.000742 0.275712 7 1 0 0.820840 -1.281196 1.317076 8 1 0 1.301389 -2.123918 -0.200701 9 1 0 -0.819779 -1.282477 -1.317134 10 1 0 -1.298844 -2.125495 0.200872 11 1 0 0.817231 1.282556 1.317171 12 1 0 1.299514 2.125278 -0.200054 13 1 0 -1.301737 2.124114 0.200088 14 1 0 -0.819351 1.281916 -1.317271 15 1 0 -1.806281 -0.000601 1.276809 16 1 0 1.807029 0.001355 -1.276626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893165 4.0422611 2.4735489 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 231.8243888942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000868 -0.000421 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619314797 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000094590 -0.000209144 -0.000000464 2 6 0.000193813 -0.000113913 -0.000240575 3 6 -0.000135738 0.000055181 0.000510630 4 6 0.000426661 0.000210612 -0.000198587 5 6 -0.000368907 -0.000020213 0.000180338 6 6 -0.000022288 0.000363065 -0.000165820 7 1 0.000106849 0.000114960 0.000058347 8 1 -0.000012112 -0.000142968 0.000095725 9 1 -0.000108410 0.000132687 0.000079517 10 1 -0.000015520 0.000020757 -0.000132929 11 1 0.000254760 -0.000191554 -0.000169845 12 1 -0.000041735 -0.000027506 0.000171340 13 1 0.000032653 0.000077477 -0.000105917 14 1 -0.000222838 -0.000249769 -0.000067621 15 1 0.000033009 0.000013529 -0.000052268 16 1 -0.000025605 -0.000033200 0.000038129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510630 RMS 0.000174057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504457 RMS 0.000110595 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06423 0.00722 0.00931 0.01501 0.01579 Eigenvalues --- 0.01775 0.02726 0.03142 0.03617 0.03663 Eigenvalues --- 0.03896 0.03998 0.05176 0.05451 0.05974 Eigenvalues --- 0.06007 0.06060 0.06346 0.06749 0.07189 Eigenvalues --- 0.07229 0.08376 0.11230 0.12285 0.12907 Eigenvalues --- 0.13346 0.14384 0.18257 0.30659 0.40291 Eigenvalues --- 0.40419 0.40621 0.40713 0.40816 0.40827 Eigenvalues --- 0.40863 0.40896 0.41038 0.41043 0.43142 Eigenvalues --- 0.44610 0.51103 Eigenvectors required to have negative eigenvalues: R1 R10 R5 R2 R8 1 0.57157 -0.54536 -0.15596 -0.15592 0.15490 R13 D20 D39 D24 D21 1 0.15444 -0.13912 -0.13841 -0.13573 -0.13387 RFO step: Lambda0=6.140295867D-07 Lambda=-1.61172669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287355 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80944 0.00026 0.00000 0.00786 0.00786 3.81730 R2 2.62588 0.00002 0.00000 -0.00040 -0.00040 2.62548 R3 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R4 2.03356 -0.00002 0.00000 -0.00021 -0.00021 2.03335 R5 2.62593 0.00005 0.00000 -0.00044 -0.00044 2.62548 R6 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R7 2.03354 -0.00001 0.00000 -0.00020 -0.00020 2.03334 R8 2.62588 -0.00026 0.00000 -0.00045 -0.00045 2.62542 R9 2.03315 -0.00005 0.00000 -0.00010 -0.00010 2.03305 R10 3.81129 0.00050 0.00000 0.00653 0.00653 3.81781 R11 2.03003 -0.00005 0.00000 0.00000 0.00000 2.03003 R12 2.03363 -0.00004 0.00000 -0.00027 -0.00027 2.03336 R13 2.62576 -0.00024 0.00000 -0.00035 -0.00035 2.62540 R14 2.03364 -0.00005 0.00000 -0.00028 -0.00028 2.03336 R15 2.03005 -0.00005 0.00000 -0.00002 -0.00002 2.03003 R16 2.03319 -0.00006 0.00000 -0.00013 -0.00013 2.03306 A1 1.77899 -0.00003 0.00000 -0.00139 -0.00139 1.77759 A2 1.68351 0.00014 0.00000 -0.00028 -0.00028 1.68323 A3 1.75585 -0.00004 0.00000 -0.00060 -0.00060 1.75525 A4 2.07640 -0.00013 0.00000 -0.00182 -0.00182 2.07457 A5 2.07473 0.00009 0.00000 0.00252 0.00252 2.07726 A6 1.98595 0.00000 0.00000 0.00054 0.00054 1.98650 A7 1.77949 -0.00010 0.00000 -0.00183 -0.00183 1.77766 A8 1.68337 0.00017 0.00000 -0.00016 -0.00016 1.68321 A9 1.75619 -0.00005 0.00000 -0.00091 -0.00091 1.75528 A10 2.07619 -0.00011 0.00000 -0.00165 -0.00165 2.07454 A11 2.07439 0.00013 0.00000 0.00282 0.00282 2.07721 A12 1.98610 -0.00003 0.00000 0.00043 0.00043 1.98653 A13 2.10339 0.00019 0.00000 -0.00094 -0.00094 2.10245 A14 2.06269 -0.00012 0.00000 0.00053 0.00053 2.06321 A15 2.06224 -0.00006 0.00000 0.00090 0.00090 2.06314 A16 1.77900 -0.00010 0.00000 -0.00155 -0.00156 1.77744 A17 2.07783 -0.00019 0.00000 -0.00303 -0.00303 2.07480 A18 2.07435 0.00014 0.00000 0.00293 0.00293 2.07728 A19 1.68130 0.00023 0.00000 0.00159 0.00159 1.68289 A20 1.75607 -0.00002 0.00000 -0.00083 -0.00082 1.75524 A21 1.98600 0.00000 0.00000 0.00053 0.00053 1.98653 A22 1.77844 -0.00002 0.00000 -0.00108 -0.00109 1.77735 A23 1.75594 -0.00003 0.00000 -0.00072 -0.00072 1.75522 A24 1.68181 0.00017 0.00000 0.00116 0.00116 1.68297 A25 2.07474 0.00009 0.00000 0.00257 0.00257 2.07731 A26 2.07774 -0.00018 0.00000 -0.00294 -0.00294 2.07480 A27 1.98580 0.00003 0.00000 0.00071 0.00071 1.98651 A28 2.10390 0.00008 0.00000 -0.00133 -0.00133 2.10257 A29 2.06246 -0.00007 0.00000 0.00069 0.00069 2.06316 A30 2.06209 -0.00001 0.00000 0.00100 0.00100 2.06309 D1 -0.95749 0.00009 0.00000 -0.00249 -0.00249 -0.95997 D2 1.16248 0.00000 0.00000 -0.00476 -0.00476 1.15773 D3 -3.10062 0.00000 0.00000 -0.00455 -0.00455 -3.10517 D4 1.16262 -0.00001 0.00000 -0.00486 -0.00486 1.15775 D5 -3.00060 -0.00010 0.00000 -0.00713 -0.00713 -3.00773 D6 -0.98052 -0.00010 0.00000 -0.00692 -0.00692 -0.98744 D7 -3.10068 0.00002 0.00000 -0.00450 -0.00450 -3.10518 D8 -0.98071 -0.00008 0.00000 -0.00677 -0.00677 -0.98748 D9 1.03937 -0.00007 0.00000 -0.00656 -0.00656 1.03281 D10 1.19216 0.00008 0.00000 0.00312 0.00312 1.19528 D11 -1.59373 0.00008 0.00000 0.00178 0.00178 -1.59194 D12 -0.62961 -0.00002 0.00000 0.00498 0.00498 -0.62463 D13 2.86769 -0.00002 0.00000 0.00364 0.00364 2.87133 D14 3.10058 0.00005 0.00000 0.00253 0.00252 3.10310 D15 0.31469 0.00005 0.00000 0.00119 0.00119 0.31588 D16 1.19164 0.00010 0.00000 0.00362 0.00362 1.19526 D17 -1.59385 0.00009 0.00000 0.00190 0.00190 -1.59194 D18 -0.63020 0.00001 0.00000 0.00554 0.00554 -0.62465 D19 2.86750 -0.00001 0.00000 0.00383 0.00383 2.87133 D20 3.10067 0.00004 0.00000 0.00248 0.00248 3.10315 D21 0.31518 0.00002 0.00000 0.00077 0.00077 0.31594 D22 -1.19181 -0.00003 0.00000 -0.00368 -0.00368 -1.19549 D23 0.62783 0.00011 0.00000 -0.00383 -0.00383 0.62400 D24 -3.10034 0.00000 0.00000 -0.00287 -0.00287 -3.10321 D25 1.59377 -0.00003 0.00000 -0.00204 -0.00204 1.59173 D26 -2.86978 0.00011 0.00000 -0.00219 -0.00219 -2.87197 D27 -0.31476 0.00000 0.00000 -0.00123 -0.00123 -0.31599 D28 0.95821 -0.00011 0.00000 0.00239 0.00239 0.96060 D29 3.10125 -0.00003 0.00000 0.00452 0.00452 3.10576 D30 -1.16263 0.00004 0.00000 0.00541 0.00541 -1.15723 D31 -1.16271 0.00005 0.00000 0.00549 0.00549 -1.15722 D32 0.98033 0.00013 0.00000 0.00761 0.00761 0.98794 D33 2.99964 0.00020 0.00000 0.00850 0.00850 3.00814 D34 3.10107 0.00000 0.00000 0.00470 0.00470 3.10577 D35 -1.03907 0.00008 0.00000 0.00682 0.00682 -1.03225 D36 0.98023 0.00014 0.00000 0.00771 0.00771 0.98794 D37 -1.19230 -0.00002 0.00000 -0.00320 -0.00320 -1.19550 D38 1.59367 -0.00003 0.00000 -0.00193 -0.00193 1.59174 D39 -3.10047 -0.00001 0.00000 -0.00269 -0.00268 -3.10315 D40 -0.31450 -0.00001 0.00000 -0.00141 -0.00141 -0.31591 D41 0.62757 0.00011 0.00000 -0.00354 -0.00354 0.62403 D42 -2.86965 0.00011 0.00000 -0.00226 -0.00226 -2.87192 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.008621 0.001800 NO RMS Displacement 0.002874 0.001200 NO Predicted change in Energy=-7.759967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781054 -1.008892 -0.042917 2 6 0 -0.761050 -1.018363 -0.040713 3 6 0 -0.469318 0.340009 -0.039607 4 6 0 -0.752076 1.120214 1.074629 5 6 0 -2.772349 1.130032 1.071918 6 6 0 -3.063883 -0.228340 1.071095 7 1 0 -0.644147 -1.574578 0.870854 8 1 0 -0.565394 -1.593470 -0.928826 9 1 0 -2.898506 -0.579288 -1.020491 10 1 0 -2.983394 -2.065026 -0.005243 11 1 0 -0.635312 0.690311 2.052153 12 1 0 -0.549549 2.176331 1.037352 13 1 0 -2.968068 1.705389 1.959864 14 1 0 -2.888674 1.686158 0.160218 15 1 0 -3.191273 -0.721648 2.018653 16 1 0 -0.341883 0.833621 -0.986996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020027 0.000000 3 C 2.676503 1.389346 0.000000 4 C 3.146228 2.411965 1.389315 0.000000 5 C 2.412038 3.146247 2.676486 2.020299 0.000000 6 C 1.389343 2.676432 2.878967 2.676389 1.389304 7 H 2.391934 1.074243 2.127240 2.704639 3.447402 8 H 2.456769 1.075999 2.130324 3.378278 4.036222 9 H 1.074247 2.391959 2.776364 3.447462 2.704785 10 H 1.076002 2.456741 3.479361 4.036169 3.378344 11 H 3.446856 2.704712 2.127376 1.074245 2.391891 12 H 4.036364 3.378316 2.130342 1.076006 2.456985 13 H 3.378376 4.036342 3.479354 2.456968 1.076007 14 H 2.704837 3.446968 2.775849 2.391964 1.074246 15 H 2.121523 3.199220 3.573876 3.198955 2.121443 16 H 3.199327 2.121555 1.075842 2.121483 3.199086 6 7 8 9 10 6 C 0.000000 7 H 2.776252 0.000000 8 H 3.479326 1.801501 0.000000 9 H 2.127262 3.106433 2.545659 0.000000 10 H 2.130352 2.545617 2.630987 1.801486 0.000000 11 H 2.775672 2.554460 3.755899 4.021824 4.163923 12 H 3.479289 3.755793 4.251765 4.164823 4.999971 13 H 2.130352 4.164701 4.999984 3.755943 4.251813 14 H 2.127369 4.021854 4.164085 2.554685 3.756026 15 H 1.075847 2.921092 4.042640 3.056530 2.438039 16 H 3.573903 3.056533 2.438055 2.921260 4.042719 11 12 13 14 15 11 H 0.000000 12 H 1.801508 0.000000 13 H 2.545712 2.630978 0.000000 14 H 3.106247 2.545808 1.801499 0.000000 15 H 2.920221 4.042268 2.437988 3.056612 0.000000 16 H 3.056642 2.438028 4.042377 2.920457 4.424004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976691 -1.206164 -0.256776 2 6 0 0.976964 -1.205899 0.256783 3 6 0 1.412423 0.000218 -0.277949 4 6 0 0.976721 1.206066 0.257111 5 6 0 -0.977042 1.205874 -0.257107 6 6 0 -1.412371 -0.000112 0.277917 7 1 0 0.822740 -1.277266 1.317500 8 1 0 1.300756 -2.125679 -0.198120 9 1 0 -0.822475 -1.277582 -1.317494 10 1 0 -1.300212 -2.126014 0.198184 11 1 0 0.821817 1.277194 1.317747 12 1 0 1.300331 2.126086 -0.197455 13 1 0 -1.300829 2.125798 0.197526 14 1 0 -0.822238 1.277103 -1.317752 15 1 0 -1.804030 0.000015 1.279941 16 1 0 1.804122 0.000439 -1.279951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913168 4.0344155 2.4723505 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 231.7731364165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000450 0.000212 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322227 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000034783 -0.000037753 0.000033087 2 6 -0.000024235 0.000007698 -0.000065333 3 6 0.000011419 -0.000029927 0.000174689 4 6 0.000043033 0.000038349 -0.000082069 5 6 -0.000034301 -0.000043307 0.000059295 6 6 -0.000032585 0.000107206 -0.000105022 7 1 0.000024758 -0.000006334 -0.000012482 8 1 0.000003735 0.000005263 0.000001011 9 1 -0.000023733 -0.000010350 0.000005416 10 1 -0.000007073 0.000008381 0.000010410 11 1 0.000045494 0.000004156 -0.000019319 12 1 -0.000004883 -0.000009412 -0.000008338 13 1 0.000002255 -0.000017301 -0.000002101 14 1 -0.000039821 -0.000013258 0.000013172 15 1 -0.000007443 0.000004066 -0.000013118 16 1 0.000008595 -0.000007479 0.000010703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174689 RMS 0.000042708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080926 RMS 0.000021087 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06530 0.00828 0.01001 0.01425 0.01501 Eigenvalues --- 0.01683 0.02725 0.03142 0.03623 0.03665 Eigenvalues --- 0.03898 0.04038 0.05192 0.05453 0.05978 Eigenvalues --- 0.06008 0.06063 0.06349 0.06753 0.07190 Eigenvalues --- 0.07230 0.08866 0.11550 0.12289 0.12926 Eigenvalues --- 0.13354 0.14836 0.18307 0.30723 0.40292 Eigenvalues --- 0.40425 0.40622 0.40713 0.40816 0.40828 Eigenvalues --- 0.40872 0.40897 0.41040 0.41049 0.43143 Eigenvalues --- 0.44611 0.51183 Eigenvectors required to have negative eigenvalues: R10 R1 R8 R13 R5 1 -0.55982 0.55386 0.15583 0.15556 -0.15425 R2 D40 D27 D20 D14 1 -0.15390 -0.14453 -0.14268 -0.14104 -0.13506 RFO step: Lambda0=3.773063741D-08 Lambda=-5.29835381D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056372 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81730 0.00003 0.00000 0.00119 0.00119 3.81848 R2 2.62548 -0.00001 0.00000 -0.00019 -0.00019 2.62529 R3 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R4 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 R5 2.62548 -0.00001 0.00000 -0.00020 -0.00020 2.62529 R6 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R8 2.62542 -0.00007 0.00000 -0.00009 -0.00009 2.62534 R9 2.03305 -0.00001 0.00000 0.00001 0.00001 2.03306 R10 3.81781 0.00008 0.00000 0.00030 0.00030 3.81811 R11 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R12 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R13 2.62540 -0.00006 0.00000 -0.00005 -0.00005 2.62535 R14 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R15 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R16 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 A1 1.77759 0.00000 0.00000 -0.00016 -0.00016 1.77743 A2 1.68323 0.00002 0.00000 -0.00001 -0.00001 1.68323 A3 1.75525 0.00000 0.00000 -0.00005 -0.00005 1.75520 A4 2.07457 -0.00002 0.00000 0.00026 0.00026 2.07483 A5 2.07726 0.00001 0.00000 -0.00017 -0.00017 2.07709 A6 1.98650 0.00000 0.00000 0.00004 0.00004 1.98653 A7 1.77766 -0.00001 0.00000 -0.00025 -0.00025 1.77741 A8 1.68321 0.00002 0.00000 0.00006 0.00006 1.68327 A9 1.75528 0.00000 0.00000 -0.00013 -0.00013 1.75515 A10 2.07454 -0.00002 0.00000 0.00029 0.00029 2.07483 A11 2.07721 0.00002 0.00000 -0.00009 -0.00009 2.07713 A12 1.98653 -0.00001 0.00000 -0.00001 -0.00001 1.98652 A13 2.10245 0.00005 0.00000 0.00081 0.00081 2.10326 A14 2.06321 -0.00003 0.00000 -0.00037 -0.00037 2.06285 A15 2.06314 -0.00002 0.00000 -0.00030 -0.00030 2.06285 A16 1.77744 -0.00001 0.00000 0.00002 0.00002 1.77746 A17 2.07480 -0.00003 0.00000 0.00002 0.00002 2.07482 A18 2.07728 0.00002 0.00000 -0.00032 -0.00032 2.07695 A19 1.68289 0.00003 0.00000 0.00033 0.00033 1.68321 A20 1.75524 0.00001 0.00000 0.00015 0.00015 1.75539 A21 1.98653 0.00000 0.00000 0.00004 0.00004 1.98657 A22 1.77735 0.00000 0.00000 0.00014 0.00014 1.77749 A23 1.75522 0.00000 0.00000 0.00019 0.00019 1.75542 A24 1.68297 0.00002 0.00000 0.00021 0.00021 1.68318 A25 2.07731 0.00001 0.00000 -0.00038 -0.00038 2.07693 A26 2.07480 -0.00003 0.00000 0.00002 0.00002 2.07483 A27 1.98651 0.00000 0.00000 0.00006 0.00006 1.98657 A28 2.10257 0.00003 0.00000 0.00069 0.00069 2.10326 A29 2.06316 -0.00002 0.00000 -0.00031 -0.00031 2.06284 A30 2.06309 -0.00001 0.00000 -0.00024 -0.00024 2.06284 D1 -0.95997 0.00003 0.00000 0.00050 0.00050 -0.95948 D2 1.15773 0.00002 0.00000 0.00076 0.00076 1.15848 D3 -3.10517 0.00002 0.00000 0.00073 0.00073 -3.10444 D4 1.15775 0.00002 0.00000 0.00073 0.00073 1.15848 D5 -3.00773 0.00000 0.00000 0.00099 0.00099 -3.00674 D6 -0.98744 0.00000 0.00000 0.00096 0.00096 -0.98648 D7 -3.10518 0.00002 0.00000 0.00076 0.00076 -3.10442 D8 -0.98748 0.00001 0.00000 0.00102 0.00102 -0.98647 D9 1.03281 0.00001 0.00000 0.00099 0.00099 1.03380 D10 1.19528 0.00000 0.00000 -0.00018 -0.00018 1.19510 D11 -1.59194 0.00000 0.00000 -0.00055 -0.00055 -1.59250 D12 -0.62463 -0.00002 0.00000 -0.00017 -0.00017 -0.62480 D13 2.87133 -0.00001 0.00000 -0.00054 -0.00054 2.87079 D14 3.10310 0.00000 0.00000 -0.00042 -0.00042 3.10269 D15 0.31588 0.00001 0.00000 -0.00079 -0.00079 0.31508 D16 1.19526 0.00000 0.00000 -0.00011 -0.00011 1.19515 D17 -1.59194 0.00000 0.00000 -0.00052 -0.00052 -1.59246 D18 -0.62465 -0.00001 0.00000 -0.00012 -0.00012 -0.62478 D19 2.87133 -0.00001 0.00000 -0.00053 -0.00053 2.87079 D20 3.10315 0.00000 0.00000 -0.00047 -0.00047 3.10268 D21 0.31594 0.00001 0.00000 -0.00088 -0.00088 0.31506 D22 -1.19549 0.00002 0.00000 0.00027 0.00027 -1.19522 D23 0.62400 0.00003 0.00000 0.00068 0.00068 0.62468 D24 -3.10321 0.00001 0.00000 0.00021 0.00021 -3.10300 D25 1.59173 0.00001 0.00000 0.00066 0.00066 1.59239 D26 -2.87197 0.00002 0.00000 0.00107 0.00107 -2.87089 D27 -0.31599 0.00000 0.00000 0.00060 0.00060 -0.31539 D28 0.96060 -0.00004 0.00000 -0.00106 -0.00106 0.95954 D29 3.10576 -0.00003 0.00000 -0.00134 -0.00134 3.10442 D30 -1.15723 -0.00002 0.00000 -0.00118 -0.00118 -1.15841 D31 -1.15722 -0.00001 0.00000 -0.00119 -0.00119 -1.15841 D32 0.98794 0.00000 0.00000 -0.00147 -0.00147 0.98647 D33 3.00814 0.00001 0.00000 -0.00131 -0.00131 3.00683 D34 3.10577 -0.00002 0.00000 -0.00134 -0.00134 3.10443 D35 -1.03225 -0.00001 0.00000 -0.00163 -0.00163 -1.03388 D36 0.98794 0.00000 0.00000 -0.00147 -0.00147 0.98648 D37 -1.19550 0.00002 0.00000 0.00033 0.00033 -1.19517 D38 1.59174 0.00001 0.00000 0.00069 0.00069 1.59243 D39 -3.10315 0.00001 0.00000 0.00016 0.00016 -3.10299 D40 -0.31591 0.00000 0.00000 0.00052 0.00052 -0.31539 D41 0.62403 0.00003 0.00000 0.00067 0.00067 0.62470 D42 -2.87192 0.00002 0.00000 0.00103 0.00103 -2.87088 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.460543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781350 -1.008965 -0.043083 2 6 0 -0.760720 -1.018562 -0.040686 3 6 0 -0.469266 0.339763 -0.039186 4 6 0 -0.751977 1.120523 1.074618 5 6 0 -2.772409 1.130157 1.072159 6 6 0 -3.063996 -0.228173 1.070682 7 1 0 -0.643879 -1.575263 0.870594 8 1 0 -0.565151 -1.593247 -0.929088 9 1 0 -2.898677 -0.579806 -1.020863 10 1 0 -2.983704 -2.065072 -0.004914 11 1 0 -0.634702 0.691312 2.052370 12 1 0 -0.549397 2.176582 1.036434 13 1 0 -2.968275 1.704763 1.960540 14 1 0 -2.889122 1.686830 0.160859 15 1 0 -3.191883 -0.721595 2.018116 16 1 0 -0.341421 0.833214 -0.986611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020654 0.000000 3 C 2.676717 1.389243 0.000000 4 C 3.146797 2.412398 1.389269 0.000000 5 C 2.412403 3.146794 2.676617 2.020457 0.000000 6 C 1.389244 2.676740 2.878712 2.676645 1.389275 7 H 2.392547 1.074243 2.127325 2.705655 3.448270 8 H 2.457219 1.075996 2.130176 3.378504 4.036572 9 H 1.074242 2.392512 2.776929 3.448257 2.705671 10 H 1.075995 2.457259 3.479484 4.036584 3.378494 11 H 3.448183 2.705631 2.127337 1.074233 2.392319 12 H 4.036667 3.378430 2.130090 1.075991 2.457247 13 H 3.378427 4.036671 3.479537 2.457270 1.075991 14 H 2.705646 3.448169 2.776745 2.392290 1.074232 15 H 2.121241 3.199595 3.573740 3.199489 2.121268 16 H 3.199550 2.121240 1.075850 2.121265 3.199439 6 7 8 9 10 6 C 0.000000 7 H 2.776987 0.000000 8 H 3.479473 1.801493 0.000000 9 H 2.127330 3.106873 2.545747 0.000000 10 H 2.130153 2.545822 2.631751 1.801499 0.000000 11 H 2.776803 2.556177 3.756746 4.023193 4.165079 12 H 3.479544 3.756696 4.251486 4.165244 5.000188 13 H 2.130082 4.165257 5.000183 3.756709 4.251459 14 H 2.127345 4.023194 4.165061 2.556207 3.756753 15 H 1.075849 2.921965 4.042958 3.056381 2.437399 16 H 3.573711 3.056378 2.437432 2.921875 4.042950 11 12 13 14 15 11 H 0.000000 12 H 1.801507 0.000000 13 H 2.545796 2.632025 0.000000 14 H 3.106651 2.545742 1.801511 0.000000 15 H 2.921755 4.043002 2.437320 3.056400 0.000000 16 H 3.056396 2.437335 4.042977 2.921665 4.423906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977182 -1.206173 -0.256767 2 6 0 0.977127 -1.206222 0.256772 3 6 0 1.412293 -0.000029 -0.277759 4 6 0 0.977088 1.206176 0.256782 5 6 0 -0.977012 1.206230 -0.256776 6 6 0 -1.412312 0.000043 0.277745 7 1 0 0.823059 -1.278130 1.317475 8 1 0 1.300716 -2.125809 -0.198658 9 1 0 -0.823078 -1.278102 -1.317461 10 1 0 -1.300869 -2.125722 0.198670 11 1 0 0.822933 1.278047 1.317464 12 1 0 1.300991 2.125677 -0.198587 13 1 0 -1.300893 2.125737 0.198598 14 1 0 -0.822819 1.278105 -1.317452 15 1 0 -1.804232 0.000068 1.279668 16 1 0 1.804173 -0.000025 -1.279699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904688 4.0338599 2.4716928 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 231.7592902361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000062 0.000074 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322440 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000000714 -0.000002554 0.000037093 2 6 -0.000002901 0.000025713 -0.000020423 3 6 0.000076762 -0.000032335 -0.000006904 4 6 -0.000035845 0.000009407 -0.000021062 5 6 0.000032541 -0.000016668 0.000021243 6 6 -0.000070000 -0.000017253 -0.000023732 7 1 -0.000016460 0.000006070 -0.000000280 8 1 0.000006368 0.000006010 0.000002897 9 1 0.000014380 0.000002982 0.000004612 10 1 -0.000003395 0.000004165 -0.000000050 11 1 0.000004175 -0.000002976 0.000001975 12 1 -0.000007207 0.000002945 0.000010133 13 1 0.000008451 0.000011819 -0.000003741 14 1 -0.000005808 -0.000000144 -0.000003101 15 1 0.000013458 0.000001263 0.000000770 16 1 -0.000013807 0.000001556 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076762 RMS 0.000020574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021027 RMS 0.000008572 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06663 0.00853 0.01002 0.01501 0.01542 Eigenvalues --- 0.01888 0.02725 0.03143 0.03664 0.03709 Eigenvalues --- 0.03900 0.04085 0.05202 0.05455 0.05975 Eigenvalues --- 0.06007 0.06058 0.06349 0.06753 0.07190 Eigenvalues --- 0.07232 0.09012 0.11328 0.12289 0.12931 Eigenvalues --- 0.13355 0.14969 0.18314 0.30762 0.40292 Eigenvalues --- 0.40425 0.40623 0.40713 0.40816 0.40828 Eigenvalues --- 0.40872 0.40897 0.41039 0.41053 0.43143 Eigenvalues --- 0.44612 0.51199 Eigenvectors required to have negative eigenvalues: R1 R10 R5 R2 R8 1 0.56670 -0.54739 -0.15618 -0.15567 0.15510 R13 D20 D14 D40 D21 1 0.15475 -0.14439 -0.13836 -0.13313 -0.13087 RFO step: Lambda0=8.778152288D-09 Lambda=-8.51858798D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013761 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81848 0.00002 0.00000 -0.00050 -0.00050 3.81799 R2 2.62529 -0.00002 0.00000 0.00006 0.00006 2.62535 R3 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R4 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R5 2.62529 -0.00002 0.00000 0.00006 0.00006 2.62535 R6 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R7 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R8 2.62534 0.00001 0.00000 -0.00001 -0.00001 2.62533 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 3.81811 -0.00001 0.00000 -0.00016 -0.00016 3.81795 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R13 2.62535 0.00001 0.00000 -0.00002 -0.00002 2.62533 R14 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R15 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 A1 1.77743 0.00001 0.00000 0.00019 0.00019 1.77762 A2 1.68323 -0.00002 0.00000 -0.00012 -0.00012 1.68311 A3 1.75520 0.00001 0.00000 0.00009 0.00009 1.75528 A4 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 A5 2.07709 -0.00001 0.00000 -0.00008 -0.00008 2.07700 A6 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98653 A7 1.77741 0.00001 0.00000 0.00022 0.00022 1.77763 A8 1.68327 -0.00002 0.00000 -0.00017 -0.00017 1.68310 A9 1.75515 0.00001 0.00000 0.00015 0.00015 1.75530 A10 2.07483 0.00001 0.00000 0.00001 0.00001 2.07484 A11 2.07713 -0.00001 0.00000 -0.00014 -0.00014 2.07699 A12 1.98652 0.00000 0.00000 0.00001 0.00001 1.98653 A13 2.10326 -0.00001 0.00000 -0.00015 -0.00015 2.10311 A14 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A15 2.06285 0.00000 0.00000 0.00002 0.00002 2.06287 A16 1.77746 0.00001 0.00000 0.00017 0.00017 1.77763 A17 2.07482 0.00000 0.00000 -0.00005 -0.00005 2.07477 A18 2.07695 0.00000 0.00000 0.00009 0.00009 2.07705 A19 1.68321 -0.00001 0.00000 0.00002 0.00002 1.68324 A20 1.75539 0.00000 0.00000 -0.00020 -0.00020 1.75519 A21 1.98657 0.00000 0.00000 -0.00004 -0.00004 1.98652 A22 1.77749 0.00001 0.00000 0.00015 0.00015 1.77763 A23 1.75542 -0.00001 0.00000 -0.00023 -0.00023 1.75519 A24 1.68318 0.00000 0.00000 0.00006 0.00006 1.68324 A25 2.07693 0.00000 0.00000 0.00012 0.00012 2.07705 A26 2.07483 0.00000 0.00000 -0.00006 -0.00006 2.07477 A27 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98652 A28 2.10326 -0.00001 0.00000 -0.00014 -0.00014 2.10312 A29 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 A30 2.06284 0.00000 0.00000 0.00002 0.00002 2.06286 D1 -0.95948 -0.00001 0.00000 -0.00004 -0.00004 -0.95951 D2 1.15848 0.00000 0.00000 -0.00002 -0.00002 1.15846 D3 -3.10444 0.00000 0.00000 -0.00002 -0.00002 -3.10446 D4 1.15848 0.00000 0.00000 -0.00003 -0.00003 1.15846 D5 -3.00674 0.00000 0.00000 -0.00001 -0.00001 -3.00675 D6 -0.98648 0.00000 0.00000 -0.00001 -0.00001 -0.98649 D7 -3.10442 0.00000 0.00000 -0.00004 -0.00004 -3.10447 D8 -0.98647 0.00000 0.00000 -0.00003 -0.00003 -0.98649 D9 1.03380 0.00000 0.00000 -0.00003 -0.00003 1.03377 D10 1.19510 -0.00002 0.00000 -0.00024 -0.00024 1.19486 D11 -1.59250 0.00000 0.00000 0.00014 0.00014 -1.59235 D12 -0.62480 0.00000 0.00000 -0.00022 -0.00022 -0.62501 D13 2.87079 0.00001 0.00000 0.00017 0.00017 2.87096 D14 3.10269 -0.00001 0.00000 -0.00005 -0.00005 3.10264 D15 0.31508 0.00001 0.00000 0.00034 0.00034 0.31542 D16 1.19515 -0.00002 0.00000 -0.00028 -0.00028 1.19487 D17 -1.59246 0.00000 0.00000 0.00011 0.00011 -1.59235 D18 -0.62478 0.00000 0.00000 -0.00022 -0.00022 -0.62500 D19 2.87079 0.00001 0.00000 0.00017 0.00017 2.87096 D20 3.10268 -0.00001 0.00000 -0.00002 -0.00002 3.10266 D21 0.31506 0.00001 0.00000 0.00038 0.00038 0.31544 D22 -1.19522 0.00002 0.00000 0.00034 0.00034 -1.19488 D23 0.62468 0.00002 0.00000 0.00046 0.00046 0.62514 D24 -3.10300 0.00001 0.00000 0.00044 0.00044 -3.10257 D25 1.59239 0.00000 0.00000 -0.00005 -0.00005 1.59234 D26 -2.87089 0.00000 0.00000 0.00006 0.00006 -2.87083 D27 -0.31539 0.00000 0.00000 0.00004 0.00004 -0.31535 D28 0.95954 0.00000 0.00000 -0.00001 -0.00001 0.95953 D29 3.10442 0.00001 0.00000 0.00009 0.00009 3.10451 D30 -1.15841 0.00000 0.00000 0.00000 0.00000 -1.15841 D31 -1.15841 0.00000 0.00000 -0.00001 -0.00001 -1.15841 D32 0.98647 0.00001 0.00000 0.00009 0.00009 0.98656 D33 3.00683 0.00000 0.00000 0.00000 0.00000 3.00683 D34 3.10443 0.00001 0.00000 0.00008 0.00008 3.10450 D35 -1.03388 0.00001 0.00000 0.00017 0.00017 -1.03371 D36 0.98648 0.00001 0.00000 0.00008 0.00008 0.98656 D37 -1.19517 0.00001 0.00000 0.00030 0.00030 -1.19487 D38 1.59243 0.00000 0.00000 -0.00009 -0.00009 1.59234 D39 -3.10299 0.00001 0.00000 0.00043 0.00043 -3.10256 D40 -0.31539 0.00000 0.00000 0.00004 0.00004 -0.31535 D41 0.62470 0.00001 0.00000 0.00044 0.00044 0.62514 D42 -2.87088 0.00000 0.00000 0.00005 0.00005 -2.87084 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.820480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0207 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 1.076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0742 -DE/DX = 0.0 ! ! R7 R(2,8) 1.076 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3893 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0758 -DE/DX = 0.0 ! ! R10 R(4,5) 2.0205 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,12) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,13) 1.076 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.8394 -DE/DX = 0.0 ! ! A2 A(2,1,9) 96.4419 -DE/DX = 0.0 ! ! A3 A(2,1,10) 100.5653 -DE/DX = 0.0 ! ! A4 A(6,1,9) 118.8793 -DE/DX = 0.0 ! ! A5 A(6,1,10) 119.0083 -DE/DX = 0.0 ! ! A6 A(9,1,10) 113.82 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.8382 -DE/DX = 0.0 ! ! A8 A(1,2,7) 96.444 -DE/DX = 0.0 ! ! A9 A(1,2,8) 100.5627 -DE/DX = 0.0 ! ! A10 A(3,2,7) 118.8788 -DE/DX = 0.0 ! ! A11 A(3,2,8) 119.0105 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.8192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.5081 -DE/DX = 0.0 ! ! A14 A(2,3,16) 118.1923 -DE/DX = 0.0 ! ! A15 A(4,3,16) 118.1924 -DE/DX = 0.0 ! ! A16 A(3,4,5) 101.8411 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.8785 -DE/DX = 0.0 ! ! A18 A(3,4,12) 119.0006 -DE/DX = 0.0 ! ! A19 A(5,4,11) 96.4411 -DE/DX = 0.0 ! ! A20 A(5,4,12) 100.5764 -DE/DX = 0.0 ! ! A21 A(11,4,12) 113.8219 -DE/DX = 0.0 ! ! A22 A(4,5,6) 101.8424 -DE/DX = 0.0 ! ! A23 A(4,5,13) 100.5779 -DE/DX = 0.0 ! ! A24 A(4,5,14) 96.4392 -DE/DX = 0.0 ! ! A25 A(6,5,13) 118.9995 -DE/DX = 0.0 ! ! A26 A(6,5,14) 118.8787 -DE/DX = 0.0 ! ! A27 A(13,5,14) 113.8223 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.508 -DE/DX = 0.0 ! ! A29 A(1,6,15) 118.1923 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.1923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9739 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 66.3761 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -177.8713 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 66.3763 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -172.2737 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -56.5211 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -177.8703 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -56.5203 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 59.2323 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 68.4744 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -91.2433 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -35.7982 -DE/DX = 0.0 ! ! D13 D(9,1,6,15) 164.484 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 177.7708 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 18.053 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 68.4773 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -91.2413 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -35.797 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) 164.4844 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 177.7705 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 18.0519 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -68.4812 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 35.7914 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -177.7889 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) 91.2374 -DE/DX = 0.0 ! ! D26 D(16,3,4,11) -164.49 -DE/DX = 0.0 ! ! D27 D(16,3,4,12) -18.0704 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 54.9777 -DE/DX = 0.0 ! ! D29 D(3,4,5,13) 177.8703 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -66.3719 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -66.3718 -DE/DX = 0.0 ! ! D32 D(11,4,5,13) 56.5207 -DE/DX = 0.0 ! ! D33 D(11,4,5,14) 172.2786 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 177.8705 -DE/DX = 0.0 ! ! D35 D(12,4,5,13) -59.2369 -DE/DX = 0.0 ! ! D36 D(12,4,5,14) 56.5209 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -68.4784 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 91.2394 -DE/DX = 0.0 ! ! D39 D(13,5,6,1) -177.7884 -DE/DX = 0.0 ! ! D40 D(13,5,6,15) -18.0706 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 35.7928 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -164.4894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781350 -1.008965 -0.043083 2 6 0 -0.760720 -1.018562 -0.040686 3 6 0 -0.469266 0.339763 -0.039186 4 6 0 -0.751977 1.120523 1.074618 5 6 0 -2.772409 1.130157 1.072159 6 6 0 -3.063996 -0.228173 1.070682 7 1 0 -0.643879 -1.575263 0.870594 8 1 0 -0.565151 -1.593247 -0.929088 9 1 0 -2.898677 -0.579806 -1.020863 10 1 0 -2.983704 -2.065072 -0.004914 11 1 0 -0.634702 0.691312 2.052370 12 1 0 -0.549397 2.176582 1.036434 13 1 0 -2.968275 1.704763 1.960540 14 1 0 -2.889122 1.686830 0.160859 15 1 0 -3.191883 -0.721595 2.018116 16 1 0 -0.341421 0.833214 -0.986611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020654 0.000000 3 C 2.676717 1.389243 0.000000 4 C 3.146797 2.412398 1.389269 0.000000 5 C 2.412403 3.146794 2.676617 2.020457 0.000000 6 C 1.389244 2.676740 2.878712 2.676645 1.389275 7 H 2.392547 1.074243 2.127325 2.705655 3.448270 8 H 2.457219 1.075996 2.130176 3.378504 4.036572 9 H 1.074242 2.392512 2.776929 3.448257 2.705671 10 H 1.075995 2.457259 3.479484 4.036584 3.378494 11 H 3.448183 2.705631 2.127337 1.074233 2.392319 12 H 4.036667 3.378430 2.130090 1.075991 2.457247 13 H 3.378427 4.036671 3.479537 2.457270 1.075991 14 H 2.705646 3.448169 2.776745 2.392290 1.074232 15 H 2.121241 3.199595 3.573740 3.199489 2.121268 16 H 3.199550 2.121240 1.075850 2.121265 3.199439 6 7 8 9 10 6 C 0.000000 7 H 2.776987 0.000000 8 H 3.479473 1.801493 0.000000 9 H 2.127330 3.106873 2.545747 0.000000 10 H 2.130153 2.545822 2.631751 1.801499 0.000000 11 H 2.776803 2.556177 3.756746 4.023193 4.165079 12 H 3.479544 3.756696 4.251486 4.165244 5.000188 13 H 2.130082 4.165257 5.000183 3.756709 4.251459 14 H 2.127345 4.023194 4.165061 2.556207 3.756753 15 H 1.075849 2.921965 4.042958 3.056381 2.437399 16 H 3.573711 3.056378 2.437432 2.921875 4.042950 11 12 13 14 15 11 H 0.000000 12 H 1.801507 0.000000 13 H 2.545796 2.632025 0.000000 14 H 3.106651 2.545742 1.801511 0.000000 15 H 2.921755 4.043002 2.437320 3.056400 0.000000 16 H 3.056396 2.437335 4.042977 2.921665 4.423906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977182 -1.206173 -0.256767 2 6 0 0.977127 -1.206222 0.256772 3 6 0 1.412293 -0.000029 -0.277759 4 6 0 0.977088 1.206176 0.256782 5 6 0 -0.977012 1.206230 -0.256776 6 6 0 -1.412312 0.000043 0.277745 7 1 0 0.823059 -1.278130 1.317475 8 1 0 1.300716 -2.125809 -0.198658 9 1 0 -0.823078 -1.278102 -1.317461 10 1 0 -1.300869 -2.125722 0.198670 11 1 0 0.822933 1.278047 1.317464 12 1 0 1.300991 2.125677 -0.198587 13 1 0 -1.300893 2.125737 0.198598 14 1 0 -0.822819 1.278105 -1.317452 15 1 0 -1.804232 0.000068 1.279668 16 1 0 1.804173 -0.000025 -1.279699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904688 4.0338599 2.4716928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28105 Alpha virt. eigenvalues -- 0.14418 0.20674 0.28001 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34108 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41868 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57358 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97941 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12138 1.14690 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28953 1.29579 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61268 1.62750 1.67685 Alpha virt. eigenvalues -- 1.77725 1.95833 2.00069 2.28235 2.30812 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373053 0.093247 -0.055807 -0.018442 -0.112832 0.438505 2 C 0.093247 5.373049 0.438507 -0.112833 -0.018442 -0.055804 3 C -0.055807 0.438507 5.303827 0.438409 -0.055830 -0.052706 4 C -0.018442 -0.112833 0.438409 5.373096 0.093379 -0.055825 5 C -0.112832 -0.018442 -0.055830 0.093379 5.373101 0.438409 6 C 0.438505 -0.055804 -0.052706 -0.055825 0.438409 5.303817 7 H -0.020981 0.397093 -0.049729 0.000555 0.000460 -0.006386 8 H -0.010540 0.387641 -0.044484 0.003384 0.000187 0.001083 9 H 0.397094 -0.020984 -0.006387 0.000460 0.000555 -0.049728 10 H 0.387642 -0.010537 0.001083 0.000187 0.003385 -0.044487 11 H 0.000461 0.000557 -0.049724 0.397089 -0.021001 -0.006387 12 H 0.000187 0.003385 -0.044495 0.387647 -0.010546 0.001084 13 H 0.003385 0.000187 0.001084 -0.010544 0.387647 -0.044496 14 H 0.000557 0.000461 -0.006388 -0.021003 0.397089 -0.049722 15 H -0.042370 0.000217 0.000010 0.000216 -0.042370 0.407695 16 H 0.000217 -0.042369 0.407694 -0.042370 0.000216 0.000010 7 8 9 10 11 12 1 C -0.020981 -0.010540 0.397094 0.387642 0.000461 0.000187 2 C 0.397093 0.387641 -0.020984 -0.010537 0.000557 0.003385 3 C -0.049729 -0.044484 -0.006387 0.001083 -0.049724 -0.044495 4 C 0.000555 0.003384 0.000460 0.000187 0.397089 0.387647 5 C 0.000460 0.000187 0.000555 0.003385 -0.021001 -0.010546 6 C -0.006386 0.001083 -0.049728 -0.044487 -0.006387 0.001084 7 H 0.474374 -0.024078 0.000957 -0.000562 0.001854 -0.000042 8 H -0.024078 0.471754 -0.000562 -0.000293 -0.000042 -0.000062 9 H 0.000957 -0.000562 0.474374 -0.024078 -0.000005 -0.000011 10 H -0.000562 -0.000293 -0.024078 0.471757 -0.000011 0.000000 11 H 0.001854 -0.000042 -0.000005 -0.000011 0.474372 -0.024071 12 H -0.000042 -0.000062 -0.000011 0.000000 -0.024071 0.471759 13 H -0.000011 0.000000 -0.000042 -0.000062 -0.000562 -0.000292 14 H -0.000005 -0.000011 0.001854 -0.000042 0.000959 -0.000562 15 H 0.000397 -0.000016 0.002273 -0.002378 0.000397 -0.000016 16 H 0.002273 -0.002378 0.000397 -0.000016 0.002273 -0.002378 13 14 15 16 1 C 0.003385 0.000557 -0.042370 0.000217 2 C 0.000187 0.000461 0.000217 -0.042369 3 C 0.001084 -0.006388 0.000010 0.407694 4 C -0.010544 -0.021003 0.000216 -0.042370 5 C 0.387647 0.397089 -0.042370 0.000216 6 C -0.044496 -0.049722 0.407695 0.000010 7 H -0.000011 -0.000005 0.000397 0.002273 8 H 0.000000 -0.000011 -0.000016 -0.002378 9 H -0.000042 0.001854 0.002273 0.000397 10 H -0.000062 -0.000042 -0.002378 -0.000016 11 H -0.000562 0.000959 0.000397 0.002273 12 H -0.000292 -0.000562 -0.000016 -0.002378 13 H 0.471761 -0.024071 -0.002378 -0.000016 14 H -0.024071 0.474375 0.002273 0.000398 15 H -0.002378 0.002273 0.468700 0.000004 16 H -0.000016 0.000398 0.000004 0.468698 Mulliken charges: 1 1 C -0.433376 2 C -0.433375 3 C -0.225063 4 C -0.433405 5 C -0.433406 6 C -0.225062 7 H 0.223830 8 H 0.218416 9 H 0.223832 10 H 0.218413 11 H 0.223840 12 H 0.218414 13 H 0.218411 14 H 0.223840 15 H 0.207344 16 H 0.207345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008869 2 C 0.008872 3 C -0.017718 4 C 0.008849 5 C 0.008845 6 C -0.017718 Electronic spatial extent (au): = 569.8863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3737 YY= -35.6420 ZZ= -36.8756 XY= 0.0003 XZ= -2.0247 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3218 ZZ= 2.0881 XY= 0.0003 XZ= -2.0247 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0031 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0019 XXZ= 0.0005 XZZ= 0.0002 YZZ= -0.0005 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6211 YYYY= -308.2328 ZZZZ= -86.5003 XXXY= 0.0019 XXXZ= -13.2354 YYYX= 0.0006 YYYZ= 0.0004 ZZZX= -2.6524 ZZZY= 0.0001 XXYY= -111.4773 XXZZ= -73.4582 YYZZ= -68.8249 XXYZ= 0.0001 YYXZ= -4.0247 ZZXY= 0.0001 N-N= 2.317592902361D+02 E-N=-1.001859584821D+03 KE= 2.312267072744D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|ZH2613|19-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-2.7813499178,-1.0089649312 ,-0.0430833946|C,-0.7607198436,-1.0185624357,-0.0406861089|C,-0.469265 9015,0.3397629916,-0.0391856675|C,-0.7519767004,1.1205228058,1.0746175 171|C,-2.7724094325,1.1301571109,1.0721592434|C,-3.0639961563,-0.22817 28224,1.0706821278|H,-0.6438787385,-1.5752626568,0.8705942069|H,-0.565 1511779,-1.5932472298,-0.929087814|H,-2.8986772445,-0.579805738,-1.020 8625143|H,-2.9837042861,-2.0650718741,-0.004913645|H,-0.6347020801,0.6 913121065,2.0523703355|H,-0.549397018,2.1765816539,1.0364342023|H,-2.9 68275231,1.7047628797,1.9605404676|H,-2.8891223764,1.6868302289,0.1608 588835|H,-3.1918828365,-0.7215954984,2.0181159688|H,-0.3414214488,0.83 3213749,-0.9866108087||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193 224|RMSD=5.400e-009|RMSF=2.057e-005|Dipole=0.0000126,-0.0000756,-0.000 0391|Quadrupole=-4.4023323,2.3549577,2.0473746,0.0044186,0.0460587,0.2 199802|PG=C01 [X(C6H10)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:52:03 2016. 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7813499178,-1.0089649312,-0.0430833946 C,0,-0.7607198436,-1.0185624357,-0.0406861089 C,0,-0.4692659015,0.3397629916,-0.0391856675 C,0,-0.7519767004,1.1205228058,1.0746175171 C,0,-2.7724094325,1.1301571109,1.0721592434 C,0,-3.0639961563,-0.2281728224,1.0706821278 H,0,-0.6438787385,-1.5752626568,0.8705942069 H,0,-0.5651511779,-1.5932472298,-0.929087814 H,0,-2.8986772445,-0.579805738,-1.0208625143 H,0,-2.9837042861,-2.0650718741,-0.004913645 H,0,-0.6347020801,0.6913121065,2.0523703355 H,0,-0.549397018,2.1765816539,1.0364342023 H,0,-2.968275231,1.7047628797,1.9605404676 H,0,-2.8891223764,1.6868302289,0.1608588835 H,0,-3.1918828365,-0.7215954984,2.0181159688 H,0,-0.3414214488,0.833213749,-0.9866108087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0207 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.076 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.0205 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0758 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.8394 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 96.4419 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 100.5653 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 118.8793 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 119.0083 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 113.82 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 101.8382 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 96.444 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 100.5627 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 118.8788 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 119.0105 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 113.8192 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.5081 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 118.1923 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 118.1924 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 101.8411 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 118.8785 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 119.0006 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 96.4411 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 100.5764 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 113.8219 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 101.8424 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 100.5779 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 96.4392 calculate D2E/DX2 analytically ! ! A25 A(6,5,13) 118.9995 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 118.8787 calculate D2E/DX2 analytically ! ! A27 A(13,5,14) 113.8223 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.508 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 118.1923 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 118.1923 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.9739 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 66.3761 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -177.8713 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 66.3763 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -172.2737 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -56.5211 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -177.8703 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -56.5203 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 59.2323 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 68.4744 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -91.2433 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,5) -35.7982 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,15) 164.484 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,5) 177.7708 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) 18.053 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 68.4773 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -91.2413 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -35.797 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,16) 164.4844 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) 177.7705 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 18.0519 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -68.4812 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 35.7914 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -177.7889 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,5) 91.2374 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,11) -164.49 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,12) -18.0704 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 54.9777 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,13) 177.8703 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,14) -66.3719 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -66.3718 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,13) 56.5207 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,14) 172.2786 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) 177.8705 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,13) -59.2369 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,14) 56.5209 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -68.4784 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 91.2394 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,1) -177.7884 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,15) -18.0706 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 35.7928 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) -164.4894 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 -2.781350 -1.008965 -0.043083 2 6 0 -0.760720 -1.018562 -0.040686 3 6 0 -0.469266 0.339763 -0.039186 4 6 0 -0.751977 1.120523 1.074618 5 6 0 -2.772409 1.130157 1.072159 6 6 0 -3.063996 -0.228173 1.070682 7 1 0 -0.643879 -1.575263 0.870594 8 1 0 -0.565151 -1.593247 -0.929088 9 1 0 -2.898677 -0.579806 -1.020863 10 1 0 -2.983704 -2.065072 -0.004914 11 1 0 -0.634702 0.691312 2.052370 12 1 0 -0.549397 2.176582 1.036434 13 1 0 -2.968275 1.704763 1.960540 14 1 0 -2.889122 1.686830 0.160859 15 1 0 -3.191883 -0.721595 2.018116 16 1 0 -0.341421 0.833214 -0.986611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020654 0.000000 3 C 2.676717 1.389243 0.000000 4 C 3.146797 2.412398 1.389269 0.000000 5 C 2.412403 3.146794 2.676617 2.020457 0.000000 6 C 1.389244 2.676740 2.878712 2.676645 1.389275 7 H 2.392547 1.074243 2.127325 2.705655 3.448270 8 H 2.457219 1.075996 2.130176 3.378504 4.036572 9 H 1.074242 2.392512 2.776929 3.448257 2.705671 10 H 1.075995 2.457259 3.479484 4.036584 3.378494 11 H 3.448183 2.705631 2.127337 1.074233 2.392319 12 H 4.036667 3.378430 2.130090 1.075991 2.457247 13 H 3.378427 4.036671 3.479537 2.457270 1.075991 14 H 2.705646 3.448169 2.776745 2.392290 1.074232 15 H 2.121241 3.199595 3.573740 3.199489 2.121268 16 H 3.199550 2.121240 1.075850 2.121265 3.199439 6 7 8 9 10 6 C 0.000000 7 H 2.776987 0.000000 8 H 3.479473 1.801493 0.000000 9 H 2.127330 3.106873 2.545747 0.000000 10 H 2.130153 2.545822 2.631751 1.801499 0.000000 11 H 2.776803 2.556177 3.756746 4.023193 4.165079 12 H 3.479544 3.756696 4.251486 4.165244 5.000188 13 H 2.130082 4.165257 5.000183 3.756709 4.251459 14 H 2.127345 4.023194 4.165061 2.556207 3.756753 15 H 1.075849 2.921965 4.042958 3.056381 2.437399 16 H 3.573711 3.056378 2.437432 2.921875 4.042950 11 12 13 14 15 11 H 0.000000 12 H 1.801507 0.000000 13 H 2.545796 2.632025 0.000000 14 H 3.106651 2.545742 1.801511 0.000000 15 H 2.921755 4.043002 2.437320 3.056400 0.000000 16 H 3.056396 2.437335 4.042977 2.921665 4.423906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977182 -1.206173 -0.256767 2 6 0 0.977127 -1.206222 0.256772 3 6 0 1.412293 -0.000029 -0.277759 4 6 0 0.977088 1.206176 0.256782 5 6 0 -0.977012 1.206230 -0.256776 6 6 0 -1.412312 0.000043 0.277745 7 1 0 0.823059 -1.278130 1.317475 8 1 0 1.300716 -2.125809 -0.198658 9 1 0 -0.823078 -1.278102 -1.317461 10 1 0 -1.300869 -2.125722 0.198670 11 1 0 0.822933 1.278047 1.317464 12 1 0 1.300991 2.125677 -0.198587 13 1 0 -1.300893 2.125737 0.198598 14 1 0 -0.822819 1.278105 -1.317452 15 1 0 -1.804232 0.000068 1.279668 16 1 0 1.804173 -0.000025 -1.279699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904688 4.0338599 2.4716928 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 231.7592902361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_chair_TS_frombuilder_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322440 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-10 5.60D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-11 2.34D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-12 5.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-14 8.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 1.75D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 8.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 4.86D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28105 Alpha virt. eigenvalues -- 0.14418 0.20674 0.28001 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34108 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41868 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57358 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97941 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12138 1.14690 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28953 1.29579 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61268 1.62750 1.67685 Alpha virt. eigenvalues -- 1.77725 1.95833 2.00069 2.28235 2.30812 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373053 0.093247 -0.055807 -0.018442 -0.112832 0.438505 2 C 0.093247 5.373049 0.438507 -0.112833 -0.018442 -0.055804 3 C -0.055807 0.438507 5.303827 0.438409 -0.055830 -0.052706 4 C -0.018442 -0.112833 0.438409 5.373096 0.093379 -0.055825 5 C -0.112832 -0.018442 -0.055830 0.093379 5.373101 0.438409 6 C 0.438505 -0.055804 -0.052706 -0.055825 0.438409 5.303817 7 H -0.020981 0.397093 -0.049729 0.000555 0.000460 -0.006386 8 H -0.010540 0.387641 -0.044484 0.003384 0.000187 0.001083 9 H 0.397094 -0.020984 -0.006387 0.000460 0.000555 -0.049728 10 H 0.387642 -0.010537 0.001083 0.000187 0.003385 -0.044487 11 H 0.000461 0.000557 -0.049724 0.397089 -0.021001 -0.006387 12 H 0.000187 0.003385 -0.044495 0.387647 -0.010546 0.001084 13 H 0.003385 0.000187 0.001084 -0.010544 0.387647 -0.044496 14 H 0.000557 0.000461 -0.006388 -0.021003 0.397089 -0.049722 15 H -0.042370 0.000217 0.000010 0.000216 -0.042370 0.407695 16 H 0.000217 -0.042369 0.407694 -0.042370 0.000216 0.000010 7 8 9 10 11 12 1 C -0.020981 -0.010540 0.397094 0.387642 0.000461 0.000187 2 C 0.397093 0.387641 -0.020984 -0.010537 0.000557 0.003385 3 C -0.049729 -0.044484 -0.006387 0.001083 -0.049724 -0.044495 4 C 0.000555 0.003384 0.000460 0.000187 0.397089 0.387647 5 C 0.000460 0.000187 0.000555 0.003385 -0.021001 -0.010546 6 C -0.006386 0.001083 -0.049728 -0.044487 -0.006387 0.001084 7 H 0.474374 -0.024078 0.000957 -0.000562 0.001854 -0.000042 8 H -0.024078 0.471754 -0.000562 -0.000293 -0.000042 -0.000062 9 H 0.000957 -0.000562 0.474374 -0.024078 -0.000005 -0.000011 10 H -0.000562 -0.000293 -0.024078 0.471757 -0.000011 0.000000 11 H 0.001854 -0.000042 -0.000005 -0.000011 0.474372 -0.024071 12 H -0.000042 -0.000062 -0.000011 0.000000 -0.024071 0.471759 13 H -0.000011 0.000000 -0.000042 -0.000062 -0.000562 -0.000292 14 H -0.000005 -0.000011 0.001854 -0.000042 0.000959 -0.000562 15 H 0.000397 -0.000016 0.002273 -0.002378 0.000397 -0.000016 16 H 0.002273 -0.002378 0.000397 -0.000016 0.002273 -0.002378 13 14 15 16 1 C 0.003385 0.000557 -0.042370 0.000217 2 C 0.000187 0.000461 0.000217 -0.042369 3 C 0.001084 -0.006388 0.000010 0.407694 4 C -0.010544 -0.021003 0.000216 -0.042370 5 C 0.387647 0.397089 -0.042370 0.000216 6 C -0.044496 -0.049722 0.407695 0.000010 7 H -0.000011 -0.000005 0.000397 0.002273 8 H 0.000000 -0.000011 -0.000016 -0.002378 9 H -0.000042 0.001854 0.002273 0.000397 10 H -0.000062 -0.000042 -0.002378 -0.000016 11 H -0.000562 0.000959 0.000397 0.002273 12 H -0.000292 -0.000562 -0.000016 -0.002378 13 H 0.471761 -0.024071 -0.002378 -0.000016 14 H -0.024071 0.474375 0.002273 0.000398 15 H -0.002378 0.002273 0.468700 0.000004 16 H -0.000016 0.000398 0.000004 0.468698 Mulliken charges: 1 1 C -0.433376 2 C -0.433375 3 C -0.225063 4 C -0.433405 5 C -0.433406 6 C -0.225062 7 H 0.223830 8 H 0.218416 9 H 0.223832 10 H 0.218413 11 H 0.223840 12 H 0.218414 13 H 0.218411 14 H 0.223840 15 H 0.207344 16 H 0.207345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008869 2 C 0.008872 3 C -0.017718 4 C 0.008849 5 C 0.008845 6 C -0.017718 APT charges: 1 1 C 0.084216 2 C 0.084207 3 C -0.212467 4 C 0.084214 5 C 0.084216 6 C -0.212470 7 H -0.009718 8 H 0.018042 9 H -0.009720 10 H 0.018038 11 H -0.009721 12 H 0.018011 13 H 0.018009 14 H -0.009723 15 H 0.027433 16 H 0.027433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092535 2 C 0.092530 3 C -0.185034 4 C 0.092505 5 C 0.092502 6 C -0.185037 Electronic spatial extent (au): = 569.8863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3737 YY= -35.6420 ZZ= -36.8756 XY= 0.0003 XZ= -2.0247 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3218 ZZ= 2.0881 XY= 0.0003 XZ= -2.0247 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0031 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0019 XXZ= 0.0005 XZZ= 0.0002 YZZ= -0.0005 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6211 YYYY= -308.2328 ZZZZ= -86.5003 XXXY= 0.0019 XXXZ= -13.2354 YYYX= 0.0006 YYYZ= 0.0004 ZZZX= -2.6524 ZZZY= 0.0001 XXYY= -111.4773 XXZZ= -73.4582 YYZZ= -68.8249 XXYZ= 0.0001 YYXZ= -4.0247 ZZXY= 0.0001 N-N= 2.317592902361D+02 E-N=-1.001859585596D+03 KE= 2.312267075370D+02 Exact polarizability: 64.154 0.000 70.944 -5.798 0.000 49.767 Approx polarizability: 63.853 0.000 69.196 -7.395 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9495 -1.7414 -1.6989 0.0005 0.0008 0.0009 Low frequencies --- 3.6165 209.5933 395.9911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0420274 2.5581780 0.4526700 Diagonal vibrational hyperpolarizability: 0.0008450 0.0141239 -0.0002832 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9495 209.5933 395.9911 Red. masses -- 9.8868 2.2191 6.7674 Frc consts -- 3.8973 0.0574 0.6252 IR Inten -- 5.8428 1.5780 0.0000 Raman Activ -- 0.0001 0.0000 16.9535 Depolar (P) -- 0.3169 0.7453 0.3835 Depolar (U) -- 0.4813 0.8541 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 2 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 3 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 4 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 6 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 10 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 11 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 12 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 15 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 16 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 4 5 6 A A A Frequencies -- 419.1847 422.0126 497.0803 Red. masses -- 4.3764 1.9979 1.8039 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0004 6.3573 0.0000 Raman Activ -- 17.2255 0.0009 3.8845 Depolar (P) -- 0.7500 0.7498 0.5425 Depolar (U) -- 0.8571 0.8570 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 3 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 4 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 7 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 8 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 9 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 10 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 11 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 16 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 528.0742 574.8093 876.1810 Red. masses -- 1.5775 2.6363 1.6028 Frc consts -- 0.2592 0.5132 0.7250 IR Inten -- 1.2942 0.0000 171.5973 Raman Activ -- 0.0000 36.1855 0.0041 Depolar (P) -- 0.7438 0.7495 0.7223 Depolar (U) -- 0.8531 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 2 6 0.05 -0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 3 6 -0.10 0.00 0.05 0.22 0.00 -0.02 0.15 0.00 0.01 4 6 0.05 0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 5 6 0.05 -0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 6 6 -0.10 0.00 0.05 -0.22 0.00 0.02 0.15 0.00 0.02 7 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 9 1 0.19 0.27 0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 1 0.00 -0.03 -0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 11 1 0.19 0.27 0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 12 1 0.00 -0.03 -0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 13 1 0.00 0.03 -0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 14 1 0.19 -0.27 0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 15 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 16 1 -0.36 0.00 -0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 10 11 12 A A A Frequencies -- 876.6099 905.2090 909.6484 Red. masses -- 1.3914 1.1815 1.1446 Frc consts -- 0.6300 0.5704 0.5580 IR Inten -- 0.0715 30.2170 0.0000 Raman Activ -- 9.7442 0.0000 0.7394 Depolar (P) -- 0.7226 0.6800 0.7500 Depolar (U) -- 0.8390 0.8095 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 3 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 4 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 5 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 6 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 7 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 8 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 9 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 10 1 0.30 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.25 11 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 13 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 14 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 15 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 16 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1019.1674 1087.1833 1097.1152 Red. masses -- 1.2972 1.9465 1.2730 Frc consts -- 0.7939 1.3555 0.9028 IR Inten -- 3.4854 0.0000 38.3986 Raman Activ -- 0.0000 36.3433 0.0000 Depolar (P) -- 0.3850 0.1282 0.5919 Depolar (U) -- 0.5560 0.2273 0.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 3 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 4 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 6 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 7 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 8 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 9 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 10 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 11 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 13 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 14 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 15 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 16 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 16 17 18 A A A Frequencies -- 1107.3847 1135.3386 1137.2279 Red. masses -- 1.0525 1.7031 1.0261 Frc consts -- 0.7604 1.2935 0.7819 IR Inten -- 0.0000 4.2885 2.7778 Raman Activ -- 3.5563 0.0000 0.0000 Depolar (P) -- 0.7500 0.7498 0.2703 Depolar (U) -- 0.8571 0.8570 0.4256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 4 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 7 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 9 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 10 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 11 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 12 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 13 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 14 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 16 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 19 20 21 A A A Frequencies -- 1164.8807 1221.9249 1247.2832 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9817 12.5839 7.7138 Depolar (P) -- 0.6640 0.0862 0.7500 Depolar (U) -- 0.7981 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 2 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 3 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 4 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 5 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 6 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 9 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 10 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 11 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 15 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 16 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1267.0770 1367.8488 1391.5244 Red. masses -- 1.3423 1.4595 1.8722 Frc consts -- 1.2697 1.6089 2.1359 IR Inten -- 6.1966 2.9409 0.0000 Raman Activ -- 0.0000 0.0000 23.8753 Depolar (P) -- 0.7425 0.4418 0.2105 Depolar (U) -- 0.8522 0.6128 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 0.01 0.05 0.06 -0.03 0.01 0.08 2 6 0.07 0.04 0.02 -0.01 0.05 -0.06 0.03 0.01 -0.08 3 6 -0.03 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.14 4 6 0.07 -0.04 0.02 0.01 0.05 0.06 0.03 -0.01 -0.08 5 6 0.07 0.04 0.02 -0.01 0.05 -0.06 -0.03 -0.01 0.08 6 6 -0.03 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.14 7 1 -0.40 -0.08 -0.06 0.19 0.19 -0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 0.14 0.09 -0.02 -0.12 -0.10 0.06 9 1 -0.40 0.08 -0.06 -0.19 0.19 0.02 -0.19 0.39 0.03 10 1 -0.23 -0.03 -0.13 -0.14 0.09 0.02 0.12 -0.10 -0.06 11 1 -0.40 0.08 -0.06 -0.19 0.19 0.02 0.19 -0.39 -0.03 12 1 -0.23 -0.03 -0.13 -0.14 0.09 0.02 -0.12 0.10 0.06 13 1 -0.23 0.03 -0.13 0.14 0.09 -0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 0.19 0.19 -0.02 -0.19 -0.39 0.03 15 1 -0.02 0.00 0.00 0.00 -0.52 0.00 0.02 0.00 -0.17 16 1 -0.02 0.00 0.00 0.00 -0.52 0.00 -0.02 0.00 0.17 25 26 27 A A A Frequencies -- 1411.8903 1414.3854 1575.2385 Red. masses -- 1.3654 1.9620 1.4006 Frc consts -- 1.6036 2.3126 2.0477 IR Inten -- 0.0000 1.1737 4.9125 Raman Activ -- 26.1179 0.0010 0.0000 Depolar (P) -- 0.7500 0.7497 0.1509 Depolar (U) -- 0.8571 0.8569 0.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 -0.04 0.03 0.08 -0.02 -0.01 0.02 2 6 -0.03 -0.05 0.05 -0.04 -0.03 0.08 0.02 -0.01 -0.02 3 6 0.00 0.07 0.00 0.07 0.00 -0.15 0.00 0.12 0.00 4 6 0.03 -0.05 -0.05 -0.04 0.03 0.08 -0.02 -0.01 0.02 5 6 0.03 0.05 -0.05 -0.04 -0.03 0.08 0.02 -0.01 -0.02 6 6 0.00 -0.07 0.00 0.07 0.00 -0.15 0.00 0.12 0.00 7 1 -0.07 -0.19 0.04 -0.12 -0.38 0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 0.21 0.09 -0.01 -0.12 -0.19 0.21 9 1 -0.07 0.19 0.04 -0.12 0.38 0.05 0.00 -0.14 0.03 10 1 0.04 0.03 0.06 0.21 -0.09 -0.01 0.12 -0.19 -0.21 11 1 0.07 -0.20 -0.04 -0.12 0.38 0.05 0.00 -0.14 0.03 12 1 -0.05 -0.03 -0.06 0.21 -0.09 -0.01 0.12 -0.19 -0.21 13 1 -0.05 0.03 -0.06 0.21 0.09 -0.01 -0.12 -0.19 0.21 14 1 0.07 0.20 -0.04 -0.12 -0.38 0.05 0.00 -0.14 -0.03 15 1 0.00 -0.62 0.00 0.03 0.00 -0.17 0.00 -0.50 0.00 16 1 0.00 0.62 0.00 0.03 0.00 -0.17 0.00 -0.50 0.00 28 29 30 A A A Frequencies -- 1605.9679 1677.7132 1679.4405 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8903 2.3754 2.0326 IR Inten -- 0.0000 0.1976 11.5200 Raman Activ -- 18.3278 0.0012 0.0001 Depolar (P) -- 0.7500 0.7500 0.7472 Depolar (U) -- 0.8571 0.8571 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 2 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 3 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 4 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 5 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 6 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 9 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 10 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 11 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 12 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 13 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 14 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 15 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 16 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1680.6966 1732.0136 3299.1970 Red. masses -- 1.2186 2.5175 1.0604 Frc consts -- 2.0281 4.4496 6.8007 IR Inten -- 0.0000 0.0000 18.9525 Raman Activ -- 18.7507 3.3366 0.1043 Depolar (P) -- 0.7470 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.01 0.03 0.01 2 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.01 -0.03 0.01 3 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 4 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 5 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 6 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 7 1 -0.07 0.33 0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 8 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.34 0.17 9 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.27 10 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.34 0.17 11 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 12 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.10 -0.31 0.16 13 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.10 0.31 0.16 14 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.24 15 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 16 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 34 35 36 A A A Frequencies -- 3299.6917 3303.9947 3306.0546 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8074 IR Inten -- 0.0409 0.0040 42.1555 Raman Activ -- 48.6030 148.9976 0.0129 Depolar (P) -- 0.7500 0.2689 0.3791 Depolar (U) -- 0.8571 0.4238 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 5 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 7 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 -0.05 -0.02 0.33 8 1 0.10 -0.31 -0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 9 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 0.05 -0.02 -0.33 10 1 0.10 0.31 -0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 11 1 0.06 -0.01 -0.33 -0.04 0.01 0.23 0.06 -0.02 -0.34 12 1 -0.11 -0.34 0.18 0.10 0.29 -0.15 -0.11 -0.31 0.16 13 1 -0.11 0.34 0.18 -0.10 0.29 0.15 0.11 -0.31 -0.16 14 1 0.06 0.01 -0.33 0.04 0.01 -0.23 -0.06 -0.02 0.34 15 1 0.01 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3316.8987 3319.4813 3372.5165 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4694 IR Inten -- 26.5624 0.0001 6.2254 Raman Activ -- 0.0002 320.1329 0.0065 Depolar (P) -- 0.2734 0.1413 0.6128 Depolar (U) -- 0.4294 0.2477 0.7599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 2 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 3 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 4 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 5 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 6 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 10 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 11 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 12 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 13 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 14 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 15 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 16 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.1455 3378.5060 3383.0237 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0003 0.0038 43.2805 Raman Activ -- 124.7701 93.2141 0.0080 Depolar (P) -- 0.6439 0.7500 0.7493 Depolar (U) -- 0.7834 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 8 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 9 1 -0.06 0.03 0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 10 1 -0.09 -0.28 0.13 -0.10 -0.28 0.14 0.09 0.27 -0.13 11 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.37 12 1 0.09 0.28 -0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 13 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 0.09 -0.27 -0.13 14 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 0.06 0.03 -0.37 15 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 16 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14965 447.39809 730.16405 X 0.99990 0.00002 -0.01382 Y -0.00002 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59047 4.03386 2.47169 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.4 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 569.74 603.11 607.18 715.19 (Kelvin) 759.78 827.02 1260.63 1261.24 1302.39 1308.78 1466.35 1564.21 1578.50 1593.28 1633.50 1636.22 1676.00 1758.08 1794.56 1823.04 1968.03 2002.09 2031.39 2034.98 2266.41 2310.63 2413.85 2416.34 2418.14 2491.98 4746.80 4747.51 4753.71 4756.67 4772.27 4775.99 4852.29 4860.39 4860.91 4867.41 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814234D-57 -57.089251 -131.452857 Total V=0 0.129340D+14 13.111732 30.190879 Vib (Bot) 0.217155D-69 -69.663231 -160.405516 Vib (Bot) 1 0.947782D+00 -0.023292 -0.053631 Vib (Bot) 2 0.451419D+00 -0.345420 -0.795360 Vib (Bot) 3 0.419144D+00 -0.377637 -0.869541 Vib (Bot) 4 0.415435D+00 -0.381496 -0.878428 Vib (Bot) 5 0.331493D+00 -0.479526 -1.104149 Vib (Bot) 6 0.303396D+00 -0.517990 -1.192716 Vib (Bot) 7 0.266477D+00 -0.574340 -1.322467 Vib (V=0) 0.344947D+01 0.537752 1.238220 Vib (V=0) 1 0.157158D+01 0.196337 0.452083 Vib (V=0) 2 0.117363D+01 0.069532 0.160102 Vib (V=0) 3 0.115244D+01 0.061619 0.141884 Vib (V=0) 4 0.115007D+01 0.060723 0.139820 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108485D+01 0.035370 0.081441 Vib (V=0) 7 0.106658D+01 0.027992 0.064455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108183 11.762025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000714 -0.000002551 0.000037095 2 6 -0.000002901 0.000025718 -0.000020423 3 6 0.000076757 -0.000032343 -0.000006906 4 6 -0.000035852 0.000009406 -0.000021065 5 6 0.000032547 -0.000016670 0.000021243 6 6 -0.000069997 -0.000017260 -0.000023737 7 1 -0.000016461 0.000006070 -0.000000279 8 1 0.000006367 0.000006011 0.000002897 9 1 0.000014378 0.000002984 0.000004611 10 1 -0.000003391 0.000004165 -0.000000048 11 1 0.000004173 -0.000002978 0.000001980 12 1 -0.000007205 0.000002948 0.000010132 13 1 0.000008451 0.000011820 -0.000003738 14 1 -0.000005809 -0.000000141 -0.000003106 15 1 0.000013462 0.000001263 0.000000773 16 1 -0.000013806 0.000001557 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076757 RMS 0.000020575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021029 RMS 0.000008572 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 --- -0.07447 0.00547 0.01089 0.01453 0.01663 Eigenvalues --- 0.02071 0.02900 0.03080 0.04509 0.04662 Eigenvalues --- 0.04987 0.05228 0.06163 0.06299 0.06414 Eigenvalues --- 0.06665 0.06713 0.06839 0.07157 0.08318 Eigenvalues --- 0.08362 0.08701 0.10407 0.12715 0.13933 Eigenvalues --- 0.16253 0.17254 0.18085 0.36656 0.38834 Eigenvalues --- 0.38929 0.39060 0.39133 0.39256 0.39260 Eigenvalues --- 0.39641 0.39718 0.39822 0.39824 0.47163 Eigenvalues --- 0.51476 0.54402 Eigenvectors required to have negative eigenvalues: R10 R1 R13 R8 R5 1 -0.55171 0.55170 0.14748 0.14748 -0.14746 R2 D24 D39 D20 D14 1 -0.14746 -0.11265 -0.11265 -0.11264 -0.11263 Angle between quadratic step and forces= 54.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010593 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81848 0.00002 0.00000 -0.00042 -0.00042 3.81806 R2 2.62529 -0.00002 0.00000 0.00005 0.00005 2.62534 R3 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R4 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R5 2.62529 -0.00002 0.00000 0.00005 0.00005 2.62534 R6 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.62534 0.00001 0.00000 0.00000 0.00000 2.62534 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 3.81811 -0.00001 0.00000 -0.00005 -0.00005 3.81806 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62535 0.00001 0.00000 -0.00001 -0.00001 2.62534 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 A1 1.77743 0.00001 0.00000 0.00019 0.00019 1.77762 A2 1.68323 -0.00002 0.00000 -0.00007 -0.00007 1.68316 A3 1.75520 0.00001 0.00000 0.00009 0.00009 1.75528 A4 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A5 2.07709 -0.00001 0.00000 -0.00001 -0.00001 2.07707 A6 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A7 1.77741 0.00001 0.00000 0.00021 0.00021 1.77762 A8 1.68327 -0.00002 0.00000 -0.00011 -0.00011 1.68316 A9 1.75515 0.00001 0.00000 0.00013 0.00013 1.75528 A10 2.07483 0.00001 0.00000 -0.00008 -0.00008 2.07474 A11 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A12 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A13 2.10326 -0.00001 0.00000 -0.00012 -0.00012 2.10314 A14 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A15 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A16 1.77746 0.00001 0.00000 0.00016 0.00016 1.77762 A17 2.07482 0.00000 0.00000 -0.00008 -0.00008 2.07474 A18 2.07695 0.00000 0.00000 0.00012 0.00012 2.07707 A19 1.68321 -0.00001 0.00000 -0.00005 -0.00005 1.68316 A20 1.75539 0.00000 0.00000 -0.00011 -0.00011 1.75528 A21 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98651 A22 1.77749 0.00001 0.00000 0.00014 0.00014 1.77762 A23 1.75542 -0.00001 0.00000 -0.00013 -0.00013 1.75528 A24 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A25 2.07693 0.00000 0.00000 0.00014 0.00014 2.07707 A26 2.07483 0.00000 0.00000 -0.00008 -0.00008 2.07474 A27 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A28 2.10326 -0.00001 0.00000 -0.00012 -0.00012 2.10314 A29 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A30 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 D1 -0.95948 -0.00001 0.00000 -0.00002 -0.00002 -0.95950 D2 1.15848 0.00000 0.00000 -0.00009 -0.00009 1.15839 D3 -3.10444 0.00000 0.00000 -0.00009 -0.00009 -3.10453 D4 1.15848 0.00000 0.00000 -0.00009 -0.00009 1.15839 D5 -3.00674 0.00000 0.00000 -0.00016 -0.00016 -3.00690 D6 -0.98648 0.00000 0.00000 -0.00016 -0.00016 -0.98664 D7 -3.10442 0.00000 0.00000 -0.00011 -0.00011 -3.10453 D8 -0.98647 0.00000 0.00000 -0.00018 -0.00018 -0.98664 D9 1.03380 0.00000 0.00000 -0.00018 -0.00018 1.03362 D10 1.19510 -0.00002 0.00000 -0.00023 -0.00023 1.19487 D11 -1.59250 0.00000 0.00000 0.00025 0.00025 -1.59224 D12 -0.62480 0.00000 0.00000 -0.00023 -0.00023 -0.62503 D13 2.87079 0.00001 0.00000 0.00025 0.00025 2.87103 D14 3.10269 -0.00001 0.00000 0.00000 0.00000 3.10268 D15 0.31508 0.00001 0.00000 0.00048 0.00048 0.31556 D16 1.19515 -0.00002 0.00000 -0.00028 -0.00028 1.19487 D17 -1.59246 0.00000 0.00000 0.00022 0.00022 -1.59224 D18 -0.62478 0.00000 0.00000 -0.00026 -0.00026 -0.62503 D19 2.87079 0.00001 0.00000 0.00024 0.00024 2.87103 D20 3.10268 -0.00001 0.00000 0.00000 0.00000 3.10268 D21 0.31506 0.00001 0.00000 0.00050 0.00050 0.31556 D22 -1.19522 0.00002 0.00000 0.00035 0.00035 -1.19487 D23 0.62468 0.00002 0.00000 0.00035 0.00035 0.62503 D24 -3.10300 0.00001 0.00000 0.00032 0.00032 -3.10268 D25 1.59239 0.00000 0.00000 -0.00015 -0.00015 1.59224 D26 -2.87089 0.00000 0.00000 -0.00014 -0.00014 -2.87103 D27 -0.31539 0.00000 0.00000 -0.00018 -0.00018 -0.31556 D28 0.95954 0.00000 0.00000 -0.00004 -0.00004 0.95950 D29 3.10442 0.00001 0.00000 0.00011 0.00011 3.10453 D30 -1.15841 0.00000 0.00000 0.00001 0.00001 -1.15839 D31 -1.15841 0.00000 0.00000 0.00001 0.00001 -1.15839 D32 0.98647 0.00001 0.00000 0.00017 0.00017 0.98664 D33 3.00683 0.00000 0.00000 0.00007 0.00007 3.00690 D34 3.10443 0.00001 0.00000 0.00011 0.00011 3.10453 D35 -1.03388 0.00001 0.00000 0.00026 0.00026 -1.03362 D36 0.98648 0.00001 0.00000 0.00016 0.00016 0.98664 D37 -1.19517 0.00001 0.00000 0.00030 0.00030 -1.19487 D38 1.59243 0.00000 0.00000 -0.00018 -0.00018 1.59224 D39 -3.10299 0.00001 0.00000 0.00031 0.00031 -3.10268 D40 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D41 0.62470 0.00001 0.00000 0.00033 0.00033 0.62503 D42 -2.87088 0.00000 0.00000 -0.00015 -0.00015 -2.87103 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-3.767004D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0207 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 1.076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0742 -DE/DX = 0.0 ! ! R7 R(2,8) 1.076 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3893 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0758 -DE/DX = 0.0 ! ! R10 R(4,5) 2.0205 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,12) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,13) 1.076 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.8394 -DE/DX = 0.0 ! ! A2 A(2,1,9) 96.4419 -DE/DX = 0.0 ! ! A3 A(2,1,10) 100.5653 -DE/DX = 0.0 ! ! A4 A(6,1,9) 118.8793 -DE/DX = 0.0 ! ! A5 A(6,1,10) 119.0083 -DE/DX = 0.0 ! ! A6 A(9,1,10) 113.82 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.8382 -DE/DX = 0.0 ! ! A8 A(1,2,7) 96.444 -DE/DX = 0.0 ! ! A9 A(1,2,8) 100.5627 -DE/DX = 0.0 ! ! A10 A(3,2,7) 118.8788 -DE/DX = 0.0 ! ! A11 A(3,2,8) 119.0105 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.8192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.5081 -DE/DX = 0.0 ! ! A14 A(2,3,16) 118.1923 -DE/DX = 0.0 ! ! A15 A(4,3,16) 118.1924 -DE/DX = 0.0 ! ! A16 A(3,4,5) 101.8411 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.8785 -DE/DX = 0.0 ! ! A18 A(3,4,12) 119.0006 -DE/DX = 0.0 ! ! A19 A(5,4,11) 96.4411 -DE/DX = 0.0 ! ! A20 A(5,4,12) 100.5764 -DE/DX = 0.0 ! ! A21 A(11,4,12) 113.8219 -DE/DX = 0.0 ! ! A22 A(4,5,6) 101.8424 -DE/DX = 0.0 ! ! A23 A(4,5,13) 100.5779 -DE/DX = 0.0 ! ! A24 A(4,5,14) 96.4392 -DE/DX = 0.0 ! ! A25 A(6,5,13) 118.9995 -DE/DX = 0.0 ! ! A26 A(6,5,14) 118.8787 -DE/DX = 0.0 ! ! A27 A(13,5,14) 113.8223 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.508 -DE/DX = 0.0 ! ! A29 A(1,6,15) 118.1923 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.1923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9739 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 66.3761 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -177.8713 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 66.3763 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -172.2737 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -56.5211 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -177.8703 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -56.5203 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 59.2323 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 68.4744 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -91.2433 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -35.7982 -DE/DX = 0.0 ! ! D13 D(9,1,6,15) 164.484 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 177.7708 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 18.053 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 68.4773 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -91.2413 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -35.797 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) 164.4844 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 177.7705 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 18.0519 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -68.4812 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 35.7914 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -177.7889 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) 91.2374 -DE/DX = 0.0 ! ! D26 D(16,3,4,11) -164.49 -DE/DX = 0.0 ! ! D27 D(16,3,4,12) -18.0704 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 54.9777 -DE/DX = 0.0 ! ! D29 D(3,4,5,13) 177.8703 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -66.3719 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -66.3718 -DE/DX = 0.0 ! ! D32 D(11,4,5,13) 56.5207 -DE/DX = 0.0 ! ! D33 D(11,4,5,14) 172.2786 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 177.8705 -DE/DX = 0.0 ! ! D35 D(12,4,5,13) -59.2369 -DE/DX = 0.0 ! ! D36 D(12,4,5,14) 56.5209 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -68.4784 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 91.2394 -DE/DX = 0.0 ! ! D39 D(13,5,6,1) -177.7884 -DE/DX = 0.0 ! ! D40 D(13,5,6,15) -18.0706 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 35.7928 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -164.4894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|ZH2613|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.7813499178,-1.0089649312,-0.0430833946|C,- 0.7607198436,-1.0185624357,-0.0406861089|C,-0.4692659015,0.3397629916, -0.0391856675|C,-0.7519767004,1.1205228058,1.0746175171|C,-2.772409432 5,1.1301571109,1.0721592434|C,-3.0639961563,-0.2281728224,1.0706821278 |H,-0.6438787385,-1.5752626568,0.8705942069|H,-0.5651511779,-1.5932472 298,-0.929087814|H,-2.8986772445,-0.579805738,-1.0208625143|H,-2.98370 42861,-2.0650718741,-0.004913645|H,-0.6347020801,0.6913121065,2.052370 3355|H,-0.549397018,2.1765816539,1.0364342023|H,-2.968275231,1.7047628 797,1.9605404676|H,-2.8891223764,1.6868302289,0.1608588835|H,-3.191882 8365,-0.7215954984,2.0181159688|H,-0.3414214488,0.833213749,-0.9866108 087||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=1.285e-00 9|RMSF=2.057e-005|ZeroPoint=0.1526218|Thermal=0.1579811|Dipole=0.00001 27,-0.0000757,-0.0000392|DipoleDeriv=0.1500759,0.1601466,0.0052889,0.0 427832,0.0475087,-0.1361702,0.1118459,0.0465855,0.0550641,0.1483303,-0 .0972887,-0.1279801,-0.1168455,0.0119142,0.0736295,0.0280563,-0.110198 9,0.0923752,-0.7245186,-0.0943584,0.1867847,0.0727318,0.0324079,-0.016 782,-0.1336605,-0.0154428,0.0547082,0.1501367,0.1602817,0.0053308,0.04 2713,0.0474792,-0.136178,0.1118536,0.0465804,0.0550276,0.148416,-0.097 4087,-0.1280802,-0.1168176,0.0118816,0.0736365,0.0281027,-0.1102211,0. 0923491,-0.7245155,-0.094251,0.1868239,0.0728298,0.0324363,-0.0167997, -0.133642,-0.0154888,0.0546703,0.0328913,0.0169161,0.0053448,0.043665, -0.0029207,0.0175143,-0.0400548,0.0782461,-0.0591255,0.0928365,0.10704 8,0.0387144,0.0433176,-0.0012,-0.0612134,0.0357594,-0.0780321,-0.03751 16,0.0326123,-0.0142136,-0.010657,0.0078995,0.0042909,0.0732811,-0.058 9854,0.0129344,-0.0660617,0.0915907,-0.0942252,-0.065836,-0.0553611,-0 .090008,-0.0147284,-0.0151625,0.0018922,0.0525316,0.0326016,-0.0142189 ,-0.0106557,0.0079224,0.0042971,0.0732981,-0.0590085,0.0129241,-0.0660 61,0.0914886,-0.0942927,-0.0658461,-0.0553809,-0.0899953,-0.0147275,-0 .0151579,0.0018999,0.0525396,0.0927251,0.1071121,0.0387804,0.0433244,- 0.0011901,-0.0612059,0.035787,-0.0780288,-0.0375085,0.0328768,0.016903 7,0.005368,0.0436751,-0.0029228,0.0175038,-0.0400812,0.0782673,-0.0591 217,0.1762261,0.0159074,-0.0316928,-0.0382335,-0.0019859,0.0644685,0.0 721793,0.0640369,-0.0919418,0.1762262,0.0159415,-0.0316879,-0.0382231, -0.001993,0.0644732,0.0721686,0.0640457,-0.0919338|Polar=60.4297462,3. 9930363,67.1877268,-7.5752088,7.1726659,57.2465751|PolarDeriv=0.721473 5,1.8677991,-2.5601198,-7.0103618,-3.0938716,0.9497903,-2.1503053,-1.5 517984,3.8680942,0.3254471,0.1926309,-3.7437723,-3.3434243,-3.0002422, -0.0036377,0.6305646,-1.5066739,-0.0125001,-0.7689654,-4.6361988,3.154 2327,5.5786328,2.7145952,-1.5204431,-3.9285304,1.3899999,-1.8169523,3. 1420114,1.618999,1.8252936,0.1487003,-0.1520271,-0.0684915,-0.4167268, 3.2727399,0.1791359,9.6791101,2.6191766,-0.7860817,-5.1220152,-1.30170 24,1.0499773,1.8298425,-0.9379255,2.9788592,-1.9344596,-1.1085219,-3.5 103374,-3.5960518,-1.9306801,0.9211963,1.7788108,-2.4568707,0.1353084, -0.7000328,-1.8687064,2.5590896,7.0055839,3.0934852,-0.949242,2.142925 3,1.5504254,-3.8688766,-0.3245896,-0.1937478,3.7427891,3.3349462,2.999 8064,0.002255,-0.6279677,1.505574,0.0105157,0.7482726,4.6309219,-3.153 3637,-5.5773482,-2.7136142,1.5200823,3.9172847,-1.3918046,1.8137841,-3 .1394823,-1.6191798,-1.8257793,-0.1499238,0.1537006,0.0685831,0.416742 9,-3.2728453,-0.1787636,-9.6796682,-2.6148588,0.7861034,5.1241571,1.30 14491,-1.0497866,-1.8123133,0.9402661,-2.9741844,1.93123,1.109914,3.51 23969,3.6046811,1.9309319,-0.9195942,-1.7805041,2.45821,-0.1333559,1.0 410419,-1.1447448,0.3717074,0.6421004,-0.7276271,0.7740605,-0.5224612, 1.5806896,-3.9844119,-0.4654614,1.600274,-0.892676,0.9093238,-0.910780 5,2.1560898,1.3303598,-2.6010276,3.0611428,1.1814834,-1.0256439,0.6196 336,-2.2555849,0.5457335,0.8561796,-0.4098603,1.637011,-4.1587708,0.79 42026,-2.640748,-1.9872593,-0.7304971,1.2367111,-2.2171092,1.7869465,- 3.7151159,-4.9809288,-1.0517613,-0.1258761,0.0411608,-1.3088008,0.4381 088,-1.1902135,0.445491,-0.7735946,0.0430116,0.3435762,-1.6006091,1.45 72626,-0.9612319,-0.0998506,-0.5145395,-2.1585533,0.0308871,-6.4514056 ,-1.2157088,-2.4554561,-1.3185147,0.4475642,-0.0840539,-0.1928947,-0.8 645509,-2.7329527,-9.1214672,-0.508569,-1.0765609,-0.2503731,0.0805268 ,-0.0551548,0.0896943,-0.7483204,-1.5863266,-0.9965498,1.0486519,0.125 8816,-0.0412221,1.3093095,-0.4382161,1.1898261,-0.4454145,0.7737783,-0 .0434521,-0.3434051,1.600632,-1.4573028,0.9606965,0.0997547,0.5145151, 2.1581525,-0.0309102,6.4510722,1.2156209,2.4563823,1.3195219,-0.446948 8,0.0844954,0.1932892,0.8656831,2.734269,9.1211174,0.5088442,1.0765279 ,0.2503659,-0.0807226,0.0551963,-0.0896574,0.74873,1.5863261,0.9963888 ,-1.1816878,1.0268416,-0.6208752,2.2561202,-0.5463776,-0.8566329,0.410 3639,-1.6379409,4.1583559,-0.794679,2.6406173,1.9870372,0.7316372,-1.2 374611,2.2169619,-1.7879105,3.7148536,4.9809064,-1.0376827,1.145156,-0 .3711799,-0.6421607,0.72751,-0.773912,0.5219296,-1.5804,3.9842905,0.46 51997,-1.6002995,0.8923893,-0.9088161,0.9101689,-2.1561088,-1.3300525, 2.600817,-3.0612818,-0.5161871,-0.6455462,-0.3006874,1.2327796,-0.2747 17,0.0839043,-0.4437989,-1.1187057,-2.0410324,0.8914126,2.3400124,-2.1 063552,0.844916,0.8885934,1.2900397,-2.3642809,-2.640901,6.677414,0.51 60396,0.6448719,0.3005952,-1.2330275,0.2748026,-0.0839848,0.4437147,1. 1186831,2.0416348,-0.8912779,-2.3399407,2.1063208,-0.8447602,-0.888667 ,-1.290197,2.3640091,2.6412637,-6.6770988|HyperPolar=-0.0004392,-0.001 7563,0.0060357,-0.0040278,0.0023146,-0.0046797,-0.0024974,-0.0063143,- 0.0012833,-0.0017622|PG=C01 [X(C6H10)]|NImag=1||0.08439220,0.05642184, 0.74422870,0.03529894,0.01698370,0.74193820,0.11340680,-0.03508844,-0. 06207563,0.08345240,0.06986226,-0.04587031,-0.02660646,-0.05684215,0.7 5940649,-0.00723457,0.00387545,-0.02964907,-0.02379559,0.00729395,0.72 769915,-0.02293433,-0.00825716,0.00790915,-0.06622417,-0.05039534,0.00 550499,0.23428580,-0.10664576,0.02466308,0.04791431,0.03206132,-0.3625 3677,0.00393766,0.05451662,0.72730514,-0.04459665,0.00837852,0.0187818 6,0.04348296,0.03384928,-0.12956811,-0.10074081,-0.01275784,0.74609495 ,-0.08241182,0.02964528,0.04537163,0.08505780,0.04861972,-0.00510500,- 0.06628887,-0.05509036,-0.00295020,0.08441363,0.02964783,-0.01363936,- 0.01549069,-0.02469063,-0.05247925,-0.04138614,0.02315596,-0.18795495, -0.11784701,0.05648670,0.74421279,0.04537347,-0.01549061,-0.02421414,- 0.04332308,-0.04074463,0.00511733,0.04310661,-0.08796731,-0.30400526,0 .03529912,0.01693266,0.74192658,0.08505995,-0.02468423,-0.04331966,-0. 08310191,-0.05386483,0.00194258,-0.02206211,0.09805045,0.06217903,0.11 341551,-0.03509032,-0.06208854,0.08347869,0.04862254,-0.05247702,-0.04 074388,-0.05386338,-0.03458875,-0.00019876,-0.00119004,0.04650663,0.03 182727,0.06986778,-0.04590033,-0.02661206,-0.05686227,0.75932425,-0.00 510092,-0.04138607,0.00511557,0.00193895,-0.00020090,-0.00257503,0.011 31978,-0.00771968,-0.00393669,-0.00723676,0.00387371,-0.02967594,-0.02 389509,0.00726426,0.72773615,-0.06628647,0.02315199,0.04309915,-0.0220 5930,-0.00119916,0.01131266,-0.01890561,-0.00358676,0.00618704,-0.0229 3575,-0.00826711,0.00790745,-0.06623421,-0.05041522,0.00550777,0.23429 192,-0.05509517,-0.18799732,-0.08799496,0.09804597,0.04650967,-0.00771 993,-0.00358494,-0.08269704,-0.04465127,-0.10664798,0.02466431,0.04791 769,0.03204385,-0.36245218,0.00394282,0.05455352,0.72725416,-0.0029557 4,-0.11787328,-0.30404366,0.06217321,0.03182517,-0.00393843,0.00618811 ,-0.04464967,-0.02040054,-0.04459639,0.00837547,0.01878152,0.04348664, 0.03385536,-0.12955054,-0.10074601,-0.01272865,0.74612185,-0.02577419, 0.01382873,-0.00691785,-0.03055927,0.03025309,-0.03122168,0.00146735,- 0.02223463,0.00624403,-0.01313223,0.00475648,0.00576767,0.00938388,0.0 0652121,0.00059470,-0.00002699,-0.01032211,-0.00879470,0.05001731,0.00 122501,-0.00071099,-0.00071527,0.01399845,-0.14611742,0.12928118,0.003 50359,-0.01533735,0.03529930,-0.00004756,0.00128626,0.00062255,-0.0005 2548,-0.00012577,-0.00002743,0.00155305,0.00047983,0.00055992,-0.01506 410,0.15314492,0.00063209,-0.00035467,-0.00031144,-0.02533950,0.134569 97,-0.29037800,0.00079980,-0.00226676,0.00217181,-0.00024232,-0.000594 46,0.00117992,0.00047117,0.00049994,0.00029037,0.00223188,-0.00134256, 0.00187305,0.02712892,-0.14518575,0.30430532,-0.01483143,0.00950863,0. 01611923,-0.04494319,0.03969214,0.05166888,0.00482476,-0.01568327,-0.0 1534721,-0.00128557,-0.00040481,0.00517191,0.00613368,0.00417459,0.000 56379,-0.00171812,-0.00487804,-0.00496760,0.00196901,-0.00333066,-0.00 387130,0.05216162,0.00002327,-0.00026802,-0.00095389,0.02551052,-0.151 06023,-0.12763587,0.01072269,-0.01303739,-0.03404663,-0.00199195,-0.00 693190,0.00152244,-0.00089602,0.00008830,0.00019682,0.00051350,0.00019 181,0.00080160,-0.00456593,0.01211587,0.01602539,-0.02967284,0.1585840 6,-0.00286057,0.00151417,0.00152954,0.04630649,-0.13331918,-0.27578708 ,-0.00086478,0.00307800,0.00266724,-0.00102841,0.00091729,0.00199685,0 .00175813,0.00107900,-0.00002558,-0.00021554,-0.00152220,-0.00057199,0 .00657611,-0.01718079,-0.02117081,-0.05030992,0.14512392,0.28895681,-0 .03065241,0.00806976,-0.04288631,-0.02585149,-0.00208662,-0.01521270,0 .00005164,0.01312802,0.00342044,0.00934110,-0.00428082,-0.00503784,-0. 01318106,-0.00735624,-0.00055277,0.00156409,0.00773355,0.02157641,-0.0 0212865,-0.00022642,0.00032238,0.00192004,0.00023933,0.00036672,0.0500 2940,0.01257116,-0.11936865,0.11603324,-0.00105769,-0.00092291,-0.0000 8822,-0.00271893,0.00098089,-0.00175349,-0.00014367,0.00040433,0.00018 302,0.00031829,0.00127460,-0.00055074,-0.00266592,0.01190556,-0.021446 53,-0.00012215,0.00002833,-0.00044132,0.00079111,-0.00029044,-0.000081 32,-0.01357650,0.11862562,-0.02622602,0.11065075,-0.31703558,-0.000559 95,-0.00054114,-0.00002450,0.00000987,0.00011863,0.00129260,0.00066626 ,-0.00036792,-0.00019669,-0.00004720,0.00068835,0.00124037,-0.00239824 ,0.01624209,-0.02516755,0.00037878,0.00006051,0.00029081,-0.00000563,0 .00021181,0.00055899,0.02806408,-0.12109447,0.33881632,-0.04571802,-0. 06707033,-0.00296899,-0.01493487,-0.01856040,0.00148706,-0.00167230,0. 00687608,0.00115544,0.00610334,-0.00288840,-0.00311751,-0.00128376,-0. 00400982,0.00325372,0.00491186,0.02131352,0.00411572,0.00191185,-0.000 45913,-0.00066205,0.00119849,-0.00008000,0.00072100,0.00201091,0.00510 521,0.00050580,0.05290543,-0.05457222,-0.35661438,0.01097636,0.0024391 3,0.00130959,0.00046889,-0.00011385,-0.00070411,-0.00093461,-0.0009618 9,0.00063556,0.00073782,0.00197984,0.00022851,-0.00410202,-0.00555424, -0.01712418,0.00584908,-0.00044986,0.00034752,-0.00051698,-0.00055052, 0.00020449,0.00039178,-0.00286482,-0.01081571,-0.00117084,0.06035312,0 .38169188,0.00562519,0.01664666,-0.06945951,-0.00161940,-0.00190825,0. 00005882,-0.00052862,0.00137690,0.00027772,0.00171789,-0.00016962,-0.0 0054343,0.00100876,-0.00346200,-0.00516461,-0.00948412,-0.03127893,0.0 0666487,0.00000574,-0.00022815,-0.00007109,0.00047491,0.00018429,-0.00 020385,0.00771646,0.03196238,0.00171931,-0.00450992,-0.01139396,0.0651 0584,0.00933995,-0.00427948,-0.00503678,-0.01317628,-0.00735607,-0.000 55187,0.00156270,0.00772876,0.02157589,-0.03064551,0.00806717,-0.04287 592,-0.02585953,-0.00208224,-0.01522314,0.00005162,0.01312834,0.003419 74,0.00180745,0.00028321,-0.00102784,0.00053242,-0.00004344,0.00016337 ,-0.00118583,0.00004794,0.00003896,-0.00082246,0.00014259,-0.00019342, 0.05003468,-0.00014639,0.00040555,0.00018452,0.00032162,0.00127577,-0. 00054990,-0.00266859,0.01190440,-0.02144790,0.01256360,-0.11938036,0.1 1605510,-0.00105264,-0.00092120,-0.00008667,-0.00271936,0.00097813,-0. 00175507,0.00066844,-0.00022655,0.00032153,0.00010429,0.00004876,0.000 30963,0.00004827,-0.00002852,0.00004428,0.00006958,-0.00004519,-0.0000 2718,-0.01357387,0.11863603,0.00066765,-0.00036852,-0.00019752,-0.0000 4894,0.00068776,0.00124046,-0.00239995,0.01624467,-0.02516645,-0.02621 674,0.11066900,-0.31704399,-0.00056325,-0.00054091,-0.00002541,0.00000 996,0.00012031,0.00129334,-0.00083324,-0.00125189,0.00043236,0.0009377 9,-0.00014755,0.00048731,0.00003874,0.00004426,0.00003880,-0.00004878, 0.00002551,-0.00001318,0.02805864,-0.12111446,0.33882221,0.00610353,-0 .00288916,-0.00311716,-0.00128906,-0.00400883,0.00325425,0.00491138,0. 02131850,0.00411960,-0.04574063,-0.06713572,-0.00296950,-0.01493487,-0 .01856859,0.00148658,-0.00167501,0.00687600,0.00115369,0.00052887,-0.0 0083048,0.00044970,0.00065034,0.00007378,0.00058931,-0.00082299,0.0000 6934,-0.00004869,-0.00070981,0.00002483,-0.00001881,0.00200981,0.00510 818,0.00050670,0.05293212,-0.00096255,0.00063624,0.00073838,0.00197865 ,0.00022815,-0.00410371,-0.00555729,-0.01713204,0.00584599,-0.05463437 ,-0.35659760,0.01097780,0.00244244,0.00131364,0.00046951,-0.00011318,- 0.00070540,-0.00093486,-0.00010995,0.00042591,0.00004807,-0.00053436,- 0.00085416,0.00008193,0.00014275,-0.00004519,0.00002551,0.00002497,-0. 00000988,-0.00000606,-0.00286696,-0.01081486,-0.00117216,0.06041795,0. 38167863,0.00171912,-0.00017004,-0.00054401,0.00100668,-0.00346356,-0. 00516506,-0.00948737,-0.03128024,0.00666134,0.00562919,0.01664935,-0.0 6945668,-0.00162088,-0.00190996,0.00005810,-0.00052864,0.00137815,0.00 027838,0.00012539,-0.00040455,0.00011445,0.00026564,-0.00161156,0.0002 0978,-0.00019358,-0.00002723,-0.00001316,-0.00001882,-0.00000605,-0.00 003704,0.00772135,0.03196027,0.00172164,-0.00451420,-0.01139030,0.0651 0490,-0.00129024,-0.00040721,0.00517087,0.00613232,0.00417433,0.000564 49,-0.00172106,-0.00487499,-0.00496775,-0.01482716,0.00951199,0.016124 56,-0.04497441,0.03973856,0.05174216,0.00482670,-0.01568930,-0.0153492 9,-0.00082345,0.00000544,-0.00008226,-0.00070999,0.00000562,-0.0000286 5,0.00053299,0.00010472,0.00093732,0.00065010,-0.00053495,0.00026493,0 .00192064,0.00079075,-0.00000574,0.00119932,-0.00055136,0.00047474,0.0 5219282,-0.00199007,-0.00693396,0.00152157,-0.00089697,0.00008804,0.00 019689,0.00051308,0.00019247,0.00080171,0.00002282,-0.00026798,-0.0009 5310,0.02554988,-0.15103973,-0.12762121,0.01072915,-0.01304648,-0.0340 4971,0.00008205,-0.00002500,-0.00004142,0.00000558,-0.00003387,0.00001 085,-0.00004348,0.00004878,-0.00014746,0.00007296,-0.00085418,-0.00161 163,0.00023929,-0.00029030,0.00021167,-0.00007943,0.00020421,0.0001841 4,-0.02971419,0.15857386,-0.00102897,0.00091642,0.00199876,0.00175997, 0.00108065,-0.00002535,-0.00021598,-0.00152430,-0.00057367,-0.00286545 ,0.00151808,0.00153419,0.04637812,-0.13330586,-0.27578118,-0.00086286, 0.00307220,0.00265989,-0.00022516,0.00001250,-0.00003281,-0.00002885,0 .00001085,-0.00001290,0.00016382,0.00030972,0.00048744,0.00058927,0.00 008183,0.00020967,0.00036785,-0.00008131,0.00055892,0.00072172,0.00039 129,-0.00020367,-0.05038504,0.14511359,0.28894867,-0.01312800,0.004756 46,0.00576769,0.00938328,0.00652025,0.00059381,-0.00002818,-0.01032215 ,-0.00879662,-0.02578603,0.01383646,-0.00692664,-0.03054348,0.03023529 ,-0.03119358,0.00146380,-0.02223318,0.00624870,-0.00118665,-0.00005138 ,-0.00001317,-0.00082305,0.00008197,-0.00022484,0.00180759,0.00066833, -0.00083347,0.00052823,-0.00010961,0.00012514,-0.00213072,-0.00012210, 0.00037858,0.00191274,-0.00045044,0.00000602,0.00196717,-0.00456964,0. 00658171,0.05002146,-0.00004767,0.00128662,0.00062190,-0.00052539,-0.0 0012566,-0.00002745,0.00155361,0.00047986,0.00056043,0.00122616,-0.000 71073,-0.00071423,0.01398417,-0.14611688,0.12929263,0.00350418,-0.0153 3517,0.03529945,-0.00005134,0.00005901,-0.00001607,0.00000540,-0.00002 500,0.00001251,0.00028304,-0.00022666,-0.00125177,-0.00083071,0.000425 76,-0.00040459,-0.00022622,0.00002839,0.00006046,-0.00045916,0.0003476 7,-0.00022828,-0.00333206,0.01211636,-0.01718104,-0.01505018,0.1531408 7,-0.00024757,-0.00059236,0.00118118,0.00047539,0.00050290,0.00029053, 0.00223312,-0.00134740,0.00187089,0.00062395,-0.00035142,-0.00031133,- 0.02530734,0.13458567,-0.29040881,0.00080126,-0.00227207,0.00217226,-0 .00001371,-0.00001606,-0.00004791,-0.00008262,-0.00004139,-0.00003288, -0.00102761,0.00032168,0.00043230,0.00045032,0.00004808,0.00011447,0.0 0032218,-0.00044137,0.00029085,-0.00066166,-0.00051695,-0.00007089,-0. 00387170,0.01602454,-0.02116680,0.02710236,-0.14519800,0.30433186,0.00 403583,-0.00261341,0.00674335,0.00068973,-0.00063726,0.00055844,0.0003 7909,-0.00013973,0.00026270,0.00069364,-0.00009448,0.00084046,0.004008 67,-0.00417692,0.00623632,-0.04764760,-0.01510020,0.02878699,-0.000105 42,0.00006803,-0.00059386,-0.00001096,0.00000732,-0.00002994,0.0066705 3,0.00015940,-0.00008606,-0.00507002,0.00075148,-0.00056096,-0.0001063 9,0.00044940,-0.00039594,-0.00000930,0.00002105,-0.00002384,-0.0050644 2,0.00007165,-0.00092002,0.00664763,-0.00010202,-0.00020228,0.03544746 ,0.00127580,0.01223909,-0.02286999,0.00059357,0.00046209,0.00039096,0. 00012677,-0.00059891,-0.00057217,-0.00019027,0.00042099,0.00040122,-0. 00198634,-0.01557608,0.03626372,-0.01961113,-0.13202708,0.11744365,0.0 0001143,0.00010855,0.00003788,-0.00029867,0.00001547,0.00002113,0.0012 8911,-0.00164874,-0.00332284,-0.00008799,0.00122528,0.00047497,-0.0004 9912,0.00007869,-0.00014551,0.00017132,0.00009907,-0.00015490,0.001071 38,0.00125236,-0.00043576,-0.00320163,-0.00545299,-0.00074362,0.021303 09,0.13945331,0.00152607,0.01684455,-0.02499480,-0.00018327,0.00037575 ,-0.00013765,-0.00025316,-0.00056964,0.00019873,-0.00059093,0.00042527 ,-0.00009549,-0.00019972,-0.00340262,0.00284078,0.03743140,0.11740752, -0.29637094,0.00060133,-0.00017079,0.00015650,-0.00000020,-0.00009515, 0.00019337,0.00290549,-0.00342621,-0.00262637,-0.00119716,-0.00041510, 0.00123421,0.00033634,0.00005519,0.00018690,0.00024496,-0.00003979,0.0 0010778,-0.00058848,0.00045479,0.00120541,0.00058269,-0.00065507,0.001 19770,-0.04055659,-0.12674256,0.31688992,0.00068864,-0.00009327,0.0008 4240,0.00401721,-0.00417113,0.00623425,-0.04764610,-0.01510209,0.02877 211,0.00402855,-0.00261030,0.00674777,0.00069496,-0.00063524,0.0005584 9,0.00037906,-0.00014382,0.00026052,0.00665114,-0.00010158,-0.00020364 ,-0.00506806,0.00007218,-0.00091848,-0.00010586,0.00044937,-0.00039581 ,-0.00000896,0.00002098,-0.00002377,0.00666746,0.00015881,-0.00008548, -0.00506644,0.00075265,-0.00056080,-0.00001132,0.00000733,-0.00003013, -0.00010580,0.00006817,-0.00059409,-0.00055847,0.00003267,-0.00005877, 0.03544399,-0.00018988,0.00042073,0.00040117,-0.00198460,-0.01557850,0 .03626502,-0.01960618,-0.13203389,0.11744841,0.00127600,0.01223823,-0. 02286836,0.00059321,0.00046202,0.00039123,0.00012668,-0.00059862,-0.00 057191,-0.00320135,-0.00545312,-0.00074281,0.00107143,0.00125224,-0.00 043671,-0.00049894,0.00007871,-0.00014549,0.00017135,0.00009904,-0.000 15484,0.00129011,-0.00164873,-0.00332266,-0.00008855,0.00122561,0.0004 7475,-0.00029872,0.00001543,0.00002113,0.00001155,0.00010854,0.0000377 9,0.00003260,-0.00005111,-0.00004614,0.02129526,0.13946340,-0.00059154 ,0.00042533,-0.00009535,-0.00019828,-0.00340132,0.00284199,0.03741922, 0.11741266,-0.29636642,0.00152416,0.01684644,-0.02499345,-0.00018276,0 .00037621,-0.00013754,-0.00025316,-0.00057020,0.00019848,0.00058366,-0 .00065528,0.00119746,-0.00058879,0.00045493,0.00120520,0.00033629,0.00 005522,0.00018693,0.00024491,-0.00003978,0.00010780,0.00290463,-0.0034 2666,-0.00262622,-0.00119647,-0.00041467,0.00123415,-0.00000016,-0.000 09522,0.00019342,0.00060164,-0.00017089,0.00015658,-0.00005877,-0.0000 4618,0.00001397,-0.04054458,-0.12675058,0.31688300||0.00000071,0.00000 255,-0.00003709,0.00000290,-0.00002572,0.00002042,-0.00007676,0.000032 34,0.00000691,0.00003585,-0.00000941,0.00002107,-0.00003255,0.00001667 ,-0.00002124,0.00007000,0.00001726,0.00002374,0.00001646,-0.00000607,0 .00000028,-0.00000637,-0.00000601,-0.00000290,-0.00001438,-0.00000298, -0.00000461,0.00000339,-0.00000417,0.00000005,-0.00000417,0.00000298,- 0.00000198,0.00000720,-0.00000295,-0.00001013,-0.00000845,-0.00001182, 0.00000374,0.00000581,0.00000014,0.00000311,-0.00001346,-0.00000126,-0 .00000077,0.00001381,-0.00000156,-0.00000057|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:52:13 2016.