Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4188. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17845 1.20625 1.07038 C -0.4141 0.00002 1.38971 C 0.17845 -1.20628 1.07 C 0.17845 -1.20628 -1.07 C -0.4141 0.00002 -1.38971 C 0.17845 1.20625 -1.07038 H -0.34044 2.12383 1.2756 H -1.4756 0. 1.56812 H -1.4756 0. -1.56812 H 1.24975 1.28085 -1.09628 H -0.34044 2.12383 -1.2756 H 1.24975 1.28085 1.09628 H -0.34021 -2.12391 1.27559 H 1.24977 -1.28073 1.09605 H 1.24977 -1.28073 -1.09605 H -0.34021 -2.12391 -1.27559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3664 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8737 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0167 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6687 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4752 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4736 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.381 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6471 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8601 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0369 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3896 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6949 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.381 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3896 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0369 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8601 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6471 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6949 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6687 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4736 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4752 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3664 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0167 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6479 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7823 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9254 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9593 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2516 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3859 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9064 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1458 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3499 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5043 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1458 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5043 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7897 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0017 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.392 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9183 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2937 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1363 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3634 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3634 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5003 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5003 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7897 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9183 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.392 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0017 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2937 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7823 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3859 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9593 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9254 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9064 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2516 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389708 3 6 0 0.178446 -1.206275 1.069998 4 6 0 0.178446 -1.206275 -1.069998 5 6 0 -0.414104 0.000017 -1.389708 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340440 2.123829 1.275597 8 1 0 -1.475604 0.000003 1.568117 9 1 0 -1.475604 0.000003 -1.568117 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340440 2.123829 -1.275597 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381475 0.000000 4 C 3.225131 2.802929 2.139997 0.000000 5 C 2.803233 2.779415 2.802929 1.381475 0.000000 6 C 2.140750 2.803233 3.225131 2.412524 1.381334 7 H 1.073924 2.128151 3.376553 4.106173 3.408791 8 H 2.106813 1.076388 2.106920 3.339257 3.142532 9 H 3.339544 3.142532 3.339257 2.106920 1.076388 10 H 2.418193 3.254089 3.467892 2.708173 2.120156 11 H 2.571922 3.408791 4.106173 3.376553 2.128151 12 H 1.074213 2.120156 2.708173 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571546 3.408863 14 H 2.708033 2.120149 1.074228 2.417653 3.253887 15 H 3.467878 3.253887 2.417653 1.074228 2.120149 16 H 4.106400 3.408863 2.571546 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339544 2.425862 0.000000 9 H 2.106813 3.726385 3.136233 0.000000 10 H 1.074213 2.977435 4.020841 3.048077 0.000000 11 H 1.073924 2.551194 3.726385 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020841 2.192561 13 H 4.106400 4.247739 2.426045 3.726500 4.443667 14 H 3.467878 3.761916 3.048081 4.020663 3.371646 15 H 2.708033 4.443476 4.020663 3.048081 2.561579 16 H 3.376548 4.954983 3.726500 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977435 0.000000 13 H 4.954983 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192098 0.000000 16 H 4.247739 4.443667 2.551184 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 -1.206249 1.070375 2 6 0 0.414104 -0.000017 1.389708 3 6 0 -0.178446 1.206275 1.069998 4 6 0 -0.178446 1.206275 -1.069998 5 6 0 0.414104 -0.000017 -1.389708 6 6 0 -0.178446 -1.206249 -1.070375 7 1 0 0.340440 -2.123829 1.275597 8 1 0 1.475604 -0.000003 1.568117 9 1 0 1.475604 -0.000003 -1.568117 10 1 0 -1.249752 -1.280854 -1.096281 11 1 0 0.340440 -2.123829 -1.275597 12 1 0 -1.249752 -1.280854 1.096281 13 1 0 0.340210 2.123910 1.275592 14 1 0 -1.249774 1.280725 1.096049 15 1 0 -1.249774 1.280725 -1.096049 16 1 0 0.340210 2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353332 3.7581392 2.3802038 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305314881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540456147 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-04 2.42D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.54D-09 8.16D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-12 4.17D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.58D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 150 with 27 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') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17904 -10.17903 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75961 -0.69095 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39946 -0.38161 -0.37385 -0.35301 -0.34420 Alpha occ. eigenvalues -- -0.33469 -0.23451 -0.20692 Alpha virt. eigenvalues -- 0.00103 0.02214 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14688 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20300 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36954 0.41457 0.48172 0.50558 0.54224 Alpha virt. eigenvalues -- 0.55701 0.55980 0.57928 0.61239 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72217 0.74154 Alpha virt. eigenvalues -- 0.78762 0.80557 0.84670 0.86293 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89236 0.90485 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02583 1.13141 Alpha virt. eigenvalues -- 1.15341 1.22138 1.24587 1.29323 1.42469 Alpha virt. eigenvalues -- 1.52136 1.55522 1.56360 1.63389 1.66340 Alpha virt. eigenvalues -- 1.73482 1.77649 1.82346 1.86833 1.91867 Alpha virt. eigenvalues -- 1.97190 2.03256 2.05918 2.07504 2.10035 Alpha virt. eigenvalues -- 2.10197 2.17877 2.19803 2.27056 2.27179 Alpha virt. eigenvalues -- 2.32423 2.33687 2.38879 2.52133 2.53156 Alpha virt. eigenvalues -- 2.59532 2.61002 2.77429 2.82980 2.87312 Alpha virt. eigenvalues -- 2.92589 4.14233 4.27747 4.31857 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.576055 -0.041910 -0.025166 -0.029039 0.108601 2 C 0.576055 4.717756 0.575780 -0.029068 -0.050037 -0.029039 3 C -0.041910 0.575780 5.096602 0.108953 -0.029068 -0.025166 4 C -0.025166 -0.029068 0.108953 5.096602 0.575780 -0.041910 5 C -0.029039 -0.050037 -0.029068 0.575780 4.717756 0.576055 6 C 0.108601 -0.029039 -0.025166 -0.041910 0.576055 5.096550 7 H 0.366578 -0.025945 0.005722 0.000257 0.000407 -0.008853 8 H -0.056195 0.380597 -0.056206 0.000436 -0.001399 0.000436 9 H 0.000436 -0.001399 0.000436 -0.056206 0.380597 -0.056195 10 H -0.014655 -0.001680 0.001408 -0.009744 -0.035268 0.372711 11 H -0.008853 0.000407 0.000257 0.005722 -0.025945 0.366578 12 H 0.372711 -0.035268 -0.009744 0.001408 -0.001680 -0.014655 13 H 0.005722 -0.025944 0.366576 -0.008886 0.000408 0.000257 14 H -0.009740 -0.035269 0.372700 -0.014694 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014694 0.372700 -0.035269 -0.009740 16 H 0.000257 0.000408 -0.008886 0.366576 -0.025944 0.005722 7 8 9 10 11 12 1 C 0.366578 -0.056195 0.000436 -0.014655 -0.008853 0.372711 2 C -0.025945 0.380597 -0.001399 -0.001680 0.000407 -0.035268 3 C 0.005722 -0.056206 0.000436 0.001408 0.000257 -0.009744 4 C 0.000257 0.000436 -0.056206 -0.009744 0.005722 0.001408 5 C 0.000407 -0.001399 0.380597 -0.035268 -0.025945 -0.001680 6 C -0.008853 0.000436 -0.056195 0.372711 0.366578 -0.014655 7 H 0.567321 -0.007522 0.000077 0.001112 -0.002165 -0.042044 8 H -0.007522 0.619640 -0.000457 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000457 0.619640 0.006183 -0.007522 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574819 -0.042044 -0.005131 11 H -0.002165 0.000077 -0.007522 -0.042044 0.567321 0.001112 12 H -0.042044 0.006183 -0.000072 -0.005131 0.001112 0.574819 13 H -0.000240 -0.007516 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006182 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007516 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009740 0.001411 0.000257 2 C -0.025944 -0.035269 -0.001679 0.000408 3 C 0.366576 0.372700 -0.014694 -0.008886 4 C -0.008886 -0.014694 0.372700 0.366576 5 C 0.000408 -0.001679 -0.035269 -0.025944 6 C 0.000257 0.001411 -0.009740 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007516 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007516 10 H -0.000011 -0.000226 0.005327 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005327 -0.000226 -0.000011 13 H 0.567325 -0.042033 0.001115 -0.002168 14 H -0.042033 0.574854 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574854 -0.042033 16 H -0.002168 0.001115 -0.042033 0.567325 Mulliken charges: 1 1 C -0.342763 2 C -0.015676 3 C -0.342761 4 C -0.342761 5 C -0.015676 6 C -0.342763 7 H 0.145363 8 H 0.115811 9 H 0.115811 10 H 0.147323 11 H 0.145363 12 H 0.147323 13 H 0.145373 14 H 0.147330 15 H 0.147330 16 H 0.145373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050078 2 C 0.100135 3 C -0.050057 4 C -0.050057 5 C 0.100135 6 C -0.050078 APT charges: 1 1 C -0.860946 2 C -0.425960 3 C -0.861079 4 C -0.861079 5 C -0.425960 6 C -0.860946 7 H 0.495917 8 H 0.400472 9 H 0.400472 10 H 0.377827 11 H 0.495917 12 H 0.377827 13 H 0.496004 14 H 0.377764 15 H 0.377764 16 H 0.496004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012798 2 C -0.025488 3 C 0.012690 4 C 0.012690 5 C -0.025488 6 C 0.012798 Electronic spatial extent (au): = 585.5559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0562 Y= 0.0002 Z= 0.0000 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4704 YY= -35.5380 ZZ= -42.6474 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4149 YY= 2.3473 ZZ= -4.7621 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1666 YYY= -0.0009 ZZZ= 0.0000 XYY= 1.5962 XXY= -0.0014 XXZ= 0.0000 XZZ= 2.1724 YZZ= 0.0033 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7948 YYYY= -311.9380 ZZZZ= -413.3941 XXXY= 0.0028 XXXZ= 0.0000 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7149 XXZZ= -75.5250 YYZZ= -115.8941 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0019 N-N= 2.288305314881D+02 E-N=-1.000081304518D+03 KE= 2.325255523075D+02 Symmetry A' KE= 1.161677996266D+02 Symmetry A" KE= 1.163577526809D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.723 0.019 133.426 0.000 0.000 117.732 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.001241455 0.002129636 -0.002429211 2 6 0.002330695 -0.000001458 0.009639765 3 6 -0.001215324 -0.002131150 -0.002519449 4 6 -0.001215324 -0.002131150 0.002519449 5 6 0.002330695 -0.000001458 -0.009639765 6 6 -0.001241455 0.002129636 0.002429211 7 1 -0.003776759 0.008260188 0.002910910 8 1 -0.010213619 0.000000095 0.000966361 9 1 -0.010213619 0.000000095 -0.000966361 10 1 0.008953286 0.001033344 -0.000731817 11 1 -0.003776759 0.008260188 -0.002910910 12 1 0.008953286 0.001033344 0.000731817 13 1 -0.003783102 -0.008254267 0.002905430 14 1 0.008946279 -0.001036388 0.000755604 15 1 0.008946279 -0.001036388 -0.000755604 16 1 -0.003783102 -0.008254267 -0.002905430 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213619 RMS 0.004887284 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012895050 RMS 0.004353236 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 --- -0.03697 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01491 0.02540 0.02668 0.03228 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05566 0.05581 0.05662 0.05897 0.06184 Eigenvalues --- 0.07164 0.07246 0.08423 0.11014 0.11050 Eigenvalues --- 0.12234 0.13666 0.18813 0.37750 0.38000 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38874 Eigenvalues --- 0.38880 0.38885 0.39099 0.40955 0.46168 Eigenvalues --- 0.46448 0.55007 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 -0.56596 0.56548 0.12138 -0.12138 0.12132 D41 D18 D33 D5 D38 1 -0.12132 0.11923 -0.11923 0.11919 -0.11919 RFO step: Lambda0=6.736015603D-08 Lambda=-4.90677393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862892 RMS(Int)= 0.00011813 Iteration 2 RMS(Cart)= 0.00010803 RMS(Int)= 0.00003651 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003651 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01289 0.00000 0.02251 0.02251 2.63285 R2 4.04543 0.00651 0.00000 0.08886 0.08886 4.13429 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R5 2.61061 0.01290 0.00000 0.02226 0.02226 2.63286 R6 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R7 4.04401 0.00645 0.00000 0.09025 0.09025 4.13425 R8 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R10 2.61061 0.01290 0.00000 0.02226 0.02226 2.63286 R11 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61034 0.01289 0.00000 0.02251 0.02251 2.63285 R14 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R15 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 A1 1.80408 0.00057 0.00000 0.00504 0.00497 1.80905 A2 2.08825 -0.00012 0.00000 -0.00013 -0.00024 2.08801 A3 2.07474 -0.00010 0.00000 -0.00028 -0.00028 2.07446 A4 1.76307 0.00094 0.00000 0.01531 0.01530 1.77838 A5 1.59491 -0.00048 0.00000 -0.00934 -0.00932 1.58560 A6 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 A7 2.12352 0.00043 0.00000 0.00748 0.00745 2.13096 A8 2.05033 -0.00037 0.00000 -0.00531 -0.00531 2.04502 A9 2.05030 -0.00037 0.00000 -0.00528 -0.00528 2.04502 A10 1.80434 0.00058 0.00000 0.00479 0.00472 1.80906 A11 2.08824 -0.00013 0.00000 -0.00011 -0.00021 2.08803 A12 2.07450 -0.00010 0.00000 -0.00007 -0.00006 2.07444 A13 1.76343 0.00092 0.00000 0.01500 0.01499 1.77842 A14 1.59505 -0.00046 0.00000 -0.00952 -0.00949 1.58556 A15 2.00180 -0.00033 0.00000 -0.00558 -0.00554 1.99626 A16 1.80434 0.00058 0.00000 0.00479 0.00472 1.80906 A17 1.59505 -0.00046 0.00000 -0.00952 -0.00949 1.58556 A18 1.76343 0.00092 0.00000 0.01500 0.01499 1.77842 A19 2.07450 -0.00010 0.00000 -0.00007 -0.00006 2.07444 A20 2.08824 -0.00013 0.00000 -0.00011 -0.00021 2.08803 A21 2.00180 -0.00033 0.00000 -0.00558 -0.00554 1.99626 A22 2.12352 0.00043 0.00000 0.00748 0.00745 2.13096 A23 2.05030 -0.00037 0.00000 -0.00528 -0.00528 2.04502 A24 2.05033 -0.00037 0.00000 -0.00531 -0.00531 2.04502 A25 1.80408 0.00057 0.00000 0.00504 0.00497 1.80905 A26 1.59491 -0.00048 0.00000 -0.00934 -0.00932 1.58560 A27 1.76307 0.00094 0.00000 0.01531 0.01530 1.77838 A28 2.07474 -0.00010 0.00000 -0.00028 -0.00028 2.07446 A29 2.08825 -0.00012 0.00000 -0.00013 -0.00024 2.08801 A30 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 D1 1.13066 -0.00144 0.00000 -0.01435 -0.01437 1.11630 D2 -1.63931 -0.00038 0.00000 -0.00371 -0.00371 -1.64302 D3 3.07107 0.00007 0.00000 0.00818 0.00816 3.07923 D4 0.30110 0.00112 0.00000 0.01883 0.01881 0.31991 D5 -0.60015 -0.00118 0.00000 -0.00616 -0.00616 -0.60631 D6 2.91307 -0.00012 0.00000 0.00448 0.00450 2.91756 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09694 0.00015 0.00000 0.00216 0.00218 -2.09476 D9 2.17032 0.00048 0.00000 0.00830 0.00838 2.17870 D10 -2.17032 -0.00048 0.00000 -0.00830 -0.00838 -2.17870 D11 2.01593 -0.00034 0.00000 -0.00614 -0.00620 2.00973 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09694 -0.00015 0.00000 -0.00216 -0.00218 2.09476 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01593 0.00034 0.00000 0.00614 0.00620 -2.00973 D16 -1.13079 0.00143 0.00000 0.01448 0.01449 -1.11630 D17 -3.07181 -0.00006 0.00000 -0.00751 -0.00749 -3.07930 D18 0.60025 0.00119 0.00000 0.00601 0.00600 0.60626 D19 1.63918 0.00037 0.00000 0.00383 0.00383 1.64301 D20 -0.30183 -0.00112 0.00000 -0.01816 -0.01815 -0.31998 D21 -2.91295 0.00013 0.00000 -0.00465 -0.00466 -2.91761 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00014 0.00000 -0.00202 -0.00205 2.09473 D24 -2.17055 -0.00048 0.00000 -0.00811 -0.00819 -2.17874 D25 2.17055 0.00048 0.00000 0.00811 0.00819 2.17874 D26 -2.01586 0.00034 0.00000 0.00609 0.00615 -2.00971 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00014 0.00000 0.00202 0.00205 -2.09473 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 -0.00034 0.00000 -0.00609 -0.00615 2.00971 D31 1.13079 -0.00143 0.00000 -0.01448 -0.01449 1.11630 D32 -1.63918 -0.00037 0.00000 -0.00383 -0.00383 -1.64301 D33 -0.60025 -0.00119 0.00000 -0.00601 -0.00600 -0.60626 D34 2.91295 -0.00013 0.00000 0.00465 0.00466 2.91761 D35 3.07181 0.00006 0.00000 0.00751 0.00749 3.07930 D36 0.30183 0.00112 0.00000 0.01816 0.01815 0.31998 D37 -1.13066 0.00144 0.00000 0.01435 0.01437 -1.11630 D38 0.60015 0.00118 0.00000 0.00616 0.00616 0.60631 D39 -3.07107 -0.00007 0.00000 -0.00818 -0.00816 -3.07923 D40 1.63931 0.00038 0.00000 0.00371 0.00371 1.64302 D41 -2.91307 0.00012 0.00000 -0.00448 -0.00450 -2.91756 D42 -0.30110 -0.00112 0.00000 -0.01883 -0.01881 -0.31991 Item Value Threshold Converged? Maximum Force 0.012895 0.000450 NO RMS Force 0.004353 0.000300 NO Maximum Displacement 0.079822 0.001800 NO RMS Displacement 0.028634 0.001200 NO Predicted change in Energy=-2.523685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176858 1.219131 1.093887 2 6 0 -0.411971 -0.000007 1.422701 3 6 0 0.176922 -1.219118 1.093876 4 6 0 0.176922 -1.219118 -1.093876 5 6 0 -0.411971 -0.000007 -1.422701 6 6 0 0.176858 1.219131 -1.093887 7 1 0 -0.344875 2.145443 1.317800 8 1 0 -1.486420 -0.000034 1.608227 9 1 0 -1.486420 -0.000034 -1.608227 10 1 0 1.260095 1.299455 -1.109967 11 1 0 -0.344875 2.145443 -1.317800 12 1 0 1.260095 1.299455 1.109967 13 1 0 -0.344717 -2.145472 1.317832 14 1 0 1.260168 -1.299354 1.109915 15 1 0 1.260168 -1.299354 -1.109915 16 1 0 -0.344717 -2.145472 -1.317832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393246 0.000000 3 C 2.438249 1.393252 0.000000 4 C 3.275876 2.857654 2.187753 0.000000 5 C 2.857662 2.845402 2.857654 1.393252 0.000000 6 C 2.187773 2.857662 3.275876 2.438249 1.393246 7 H 1.086460 2.149060 3.412137 4.172376 3.481063 8 H 2.125418 1.090349 2.125424 3.399152 3.215737 9 H 3.399158 3.215737 3.399152 2.125424 1.090349 10 H 2.456995 3.301335 3.517584 2.741665 2.140609 11 H 2.635620 3.481063 4.172376 3.412137 2.149060 12 H 1.086331 2.140609 2.741665 3.517584 3.301335 13 H 3.412147 2.149079 1.086460 2.635636 3.481101 14 H 2.741640 2.140605 1.086332 2.456941 3.301287 15 H 3.517538 3.301287 2.456941 1.086332 2.140605 16 H 4.172407 3.481101 2.635636 1.086460 2.149079 6 7 8 9 10 6 C 0.000000 7 H 2.635620 0.000000 8 H 3.399158 2.447559 0.000000 9 H 2.125418 3.803660 3.216455 0.000000 10 H 1.086331 3.030788 4.076836 3.079006 0.000000 11 H 1.086460 2.635600 3.803660 2.447559 1.826149 12 H 2.456995 1.826149 3.079006 4.076836 2.219933 13 H 4.172407 4.290915 2.447594 3.803710 4.509673 14 H 3.517538 3.806049 3.079008 4.076797 3.417848 15 H 2.741640 4.509611 4.076797 3.079008 2.598809 16 H 3.412147 5.035723 3.803710 2.447594 3.806067 11 12 13 14 15 11 H 0.000000 12 H 3.030788 0.000000 13 H 5.035723 3.806067 0.000000 14 H 4.509611 2.598809 1.826144 0.000000 15 H 3.806049 3.417848 3.030764 2.219830 0.000000 16 H 4.290915 4.509673 2.635664 3.030764 1.826144 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177103 -1.219123 1.093887 2 6 0 0.411758 -0.000001 1.422701 3 6 0 -0.177103 1.219126 1.093876 4 6 0 -0.177103 1.219126 -1.093876 5 6 0 0.411758 -0.000001 -1.422701 6 6 0 -0.177103 -1.219123 -1.093887 7 1 0 0.344605 -2.145449 1.317800 8 1 0 1.486207 -0.000002 1.608227 9 1 0 1.486207 -0.000002 -1.608227 10 1 0 -1.260343 -1.299418 -1.109967 11 1 0 0.344605 -2.145449 -1.317800 12 1 0 -1.260343 -1.299418 1.109967 13 1 0 0.344561 2.145466 1.317832 14 1 0 -1.260347 1.299391 1.109915 15 1 0 -1.260347 1.299391 -1.109915 16 1 0 0.344561 2.145466 -1.317832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484960 3.6073375 2.2982476 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6797252119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058811 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000250876 0.000028041 0.000309167 2 6 0.000433538 -0.000002899 0.000859581 3 6 -0.000247399 -0.000025648 0.000308360 4 6 -0.000247399 -0.000025648 -0.000308360 5 6 0.000433538 -0.000002899 -0.000859581 6 6 -0.000250876 0.000028041 -0.000309167 7 1 -0.000104654 0.000382325 0.000259015 8 1 -0.000527998 -0.000000226 -0.000047454 9 1 -0.000527998 -0.000000226 0.000047454 10 1 0.000402413 0.000058845 -0.000019117 11 1 -0.000104654 0.000382325 -0.000259015 12 1 0.000402413 0.000058845 0.000019117 13 1 -0.000106568 -0.000381233 0.000257625 14 1 0.000401544 -0.000059205 0.000021919 15 1 0.000401544 -0.000059205 -0.000021919 16 1 -0.000106568 -0.000381233 -0.000257625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859581 RMS 0.000309731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993908 RMS 0.000249836 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 --- -0.03697 0.00248 0.00748 0.00934 0.01300 Eigenvalues --- 0.01494 0.02540 0.02668 0.03231 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05563 0.05566 0.05662 0.05892 0.06184 Eigenvalues --- 0.07068 0.07246 0.08245 0.11014 0.11050 Eigenvalues --- 0.12234 0.13664 0.18771 0.37750 0.37868 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38828 Eigenvalues --- 0.38880 0.38885 0.38896 0.40955 0.46164 Eigenvalues --- 0.46446 0.54721 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 0.56702 -0.56663 -0.12142 0.12142 -0.12136 D41 D18 D33 D5 D38 1 0.12136 -0.11930 0.11930 -0.11927 0.11927 RFO step: Lambda0=6.998304714D-12 Lambda=-5.76192496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522799 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00053 0.00000 0.00019 0.00019 2.63304 R2 4.13429 0.00099 0.00000 0.02875 0.02875 4.16305 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R5 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R7 4.13425 0.00099 0.00000 0.02877 0.02877 4.16302 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R10 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R11 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63285 0.00053 0.00000 0.00019 0.00019 2.63304 R14 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R15 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80905 0.00009 0.00000 -0.00217 -0.00217 1.80688 A2 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08937 A3 2.07446 -0.00001 0.00000 0.00118 0.00117 2.07562 A4 1.77838 0.00014 0.00000 0.00094 0.00094 1.77932 A5 1.58560 -0.00010 0.00000 -0.00486 -0.00486 1.58074 A6 1.99627 -0.00003 0.00000 0.00055 0.00055 1.99682 A7 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A8 2.04502 -0.00002 0.00000 -0.00051 -0.00052 2.04450 A9 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A10 1.80906 0.00009 0.00000 -0.00217 -0.00217 1.80688 A11 2.08803 -0.00003 0.00000 0.00134 0.00134 2.08937 A12 2.07444 -0.00001 0.00000 0.00120 0.00118 2.07562 A13 1.77842 0.00014 0.00000 0.00091 0.00091 1.77932 A14 1.58556 -0.00010 0.00000 -0.00482 -0.00482 1.58074 A15 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 A16 1.80906 0.00009 0.00000 -0.00217 -0.00217 1.80688 A17 1.58556 -0.00010 0.00000 -0.00482 -0.00482 1.58074 A18 1.77842 0.00014 0.00000 0.00091 0.00091 1.77932 A19 2.07444 -0.00001 0.00000 0.00120 0.00118 2.07562 A20 2.08803 -0.00003 0.00000 0.00134 0.00134 2.08937 A21 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 A22 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A23 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A24 2.04502 -0.00002 0.00000 -0.00051 -0.00052 2.04450 A25 1.80905 0.00009 0.00000 -0.00217 -0.00217 1.80688 A26 1.58560 -0.00010 0.00000 -0.00486 -0.00486 1.58074 A27 1.77838 0.00014 0.00000 0.00094 0.00094 1.77932 A28 2.07446 -0.00001 0.00000 0.00118 0.00117 2.07562 A29 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08937 A30 1.99627 -0.00003 0.00000 0.00055 0.00055 1.99682 D1 1.11630 -0.00019 0.00000 0.00310 0.00310 1.11940 D2 -1.64302 -0.00005 0.00000 -0.00155 -0.00155 -1.64456 D3 3.07923 0.00003 0.00000 0.00340 0.00340 3.08262 D4 0.31991 0.00016 0.00000 -0.00125 -0.00125 0.31866 D5 -0.60631 -0.00012 0.00000 0.00977 0.00978 -0.59653 D6 2.91756 0.00001 0.00000 0.00513 0.00513 2.92269 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09476 0.00003 0.00000 0.00052 0.00051 -2.09425 D9 2.17870 0.00007 0.00000 0.00101 0.00100 2.17970 D10 -2.17870 -0.00007 0.00000 -0.00101 -0.00100 -2.17970 D11 2.00973 -0.00004 0.00000 -0.00049 -0.00049 2.00924 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09476 -0.00003 0.00000 -0.00052 -0.00051 2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00973 0.00004 0.00000 0.00049 0.00049 -2.00924 D16 -1.11630 0.00019 0.00000 -0.00310 -0.00310 -1.11940 D17 -3.07930 -0.00003 0.00000 -0.00334 -0.00334 -3.08264 D18 0.60626 0.00012 0.00000 -0.00972 -0.00973 0.59653 D19 1.64301 0.00005 0.00000 0.00155 0.00155 1.64456 D20 -0.31998 -0.00016 0.00000 0.00130 0.00130 -0.31867 D21 -2.91761 -0.00001 0.00000 -0.00508 -0.00508 -2.92269 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09473 -0.00003 0.00000 -0.00049 -0.00048 2.09425 D24 -2.17874 -0.00006 0.00000 -0.00097 -0.00096 -2.17971 D25 2.17874 0.00006 0.00000 0.00097 0.00096 2.17971 D26 -2.00971 0.00004 0.00000 0.00048 0.00048 -2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09473 0.00003 0.00000 0.00049 0.00048 -2.09425 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00971 -0.00004 0.00000 -0.00048 -0.00048 2.00923 D31 1.11630 -0.00019 0.00000 0.00310 0.00310 1.11940 D32 -1.64301 -0.00005 0.00000 -0.00155 -0.00155 -1.64456 D33 -0.60626 -0.00012 0.00000 0.00972 0.00973 -0.59653 D34 2.91761 0.00001 0.00000 0.00508 0.00508 2.92269 D35 3.07930 0.00003 0.00000 0.00334 0.00334 3.08264 D36 0.31998 0.00016 0.00000 -0.00130 -0.00130 0.31867 D37 -1.11630 0.00019 0.00000 -0.00310 -0.00310 -1.11940 D38 0.60631 0.00012 0.00000 -0.00977 -0.00978 0.59653 D39 -3.07923 -0.00003 0.00000 -0.00340 -0.00340 -3.08262 D40 1.64302 0.00005 0.00000 0.00155 0.00155 1.64456 D41 -2.91756 -0.00001 0.00000 -0.00513 -0.00513 -2.92269 D42 -0.31991 -0.00016 0.00000 0.00125 0.00125 -0.31866 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.016486 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-2.887902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176657 1.220113 1.101495 2 6 0 -0.411987 -0.000010 1.427394 3 6 0 0.176736 -1.220093 1.101488 4 6 0 0.176736 -1.220093 -1.101488 5 6 0 -0.411987 -0.000010 -1.427394 6 6 0 0.176657 1.220113 -1.101495 7 1 0 -0.344719 2.147015 1.326524 8 1 0 -1.487161 -0.000045 1.613398 9 1 0 -1.487161 -0.000045 -1.613398 10 1 0 1.260513 1.300406 -1.112304 11 1 0 -0.344719 2.147015 -1.326524 12 1 0 1.260513 1.300406 1.112304 13 1 0 -0.344576 -2.147030 1.326523 14 1 0 1.260597 -1.300314 1.112297 15 1 0 1.260597 -1.300314 -1.112297 16 1 0 -0.344576 -2.147030 -1.326523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.440206 1.393346 0.000000 4 C 3.287513 2.868875 2.202977 0.000000 5 C 2.868881 2.854788 2.868875 1.393346 0.000000 6 C 2.202990 2.868881 3.287513 2.440206 1.393345 7 H 1.087023 2.150445 3.414670 4.183847 3.492607 8 H 2.125822 1.091145 2.125822 3.409938 3.225278 9 H 3.409944 3.225278 3.409938 2.125822 1.091145 10 H 2.466191 3.307326 3.525389 2.743648 2.141873 11 H 2.650709 3.492607 4.183847 3.414670 2.150445 12 H 1.086880 2.141873 2.743648 3.525389 3.307326 13 H 3.414670 2.150445 1.087023 2.650702 3.492607 14 H 2.743646 2.141871 1.086880 2.466178 3.307319 15 H 3.525386 3.307319 2.466178 1.086880 2.141871 16 H 4.183851 3.492607 2.650702 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650709 0.000000 8 H 3.409944 2.448946 0.000000 9 H 2.125822 3.815518 3.226796 0.000000 10 H 1.086880 3.039967 4.082932 3.080906 0.000000 11 H 1.087023 2.653048 3.815518 2.448946 1.827405 12 H 2.466191 1.827405 3.080906 4.082932 2.224608 13 H 4.183851 4.294045 2.448947 3.815518 4.517632 14 H 3.525386 3.808807 3.080905 4.082926 3.422366 15 H 2.743646 4.517628 4.082926 3.080905 2.600719 16 H 3.414670 5.047522 3.815518 2.448947 3.808807 11 12 13 14 15 11 H 0.000000 12 H 3.039967 0.000000 13 H 5.047522 3.808807 0.000000 14 H 4.517628 2.600719 1.827403 0.000000 15 H 3.808807 3.422366 3.039959 2.224594 0.000000 16 H 4.294045 4.517632 2.653046 3.039959 1.827403 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370784 -1.175797 1.101495 2 6 0 0.370784 0.178899 1.427394 3 6 0 -0.689608 1.021969 1.101488 4 6 0 -0.689608 1.021969 -1.101488 5 6 0 0.370784 0.178899 -1.427394 6 6 0 0.370784 -1.175797 -1.101495 7 1 0 1.243126 -1.784073 1.326524 8 1 0 1.339137 0.646116 1.613398 9 1 0 1.339137 0.646116 -1.613398 10 1 0 -0.570515 -1.719072 -1.112304 11 1 0 1.243126 -1.784073 -1.326524 12 1 0 -0.570515 -1.719072 1.112304 13 1 0 -0.622856 2.083346 1.326523 14 1 0 -1.700657 0.623260 1.112297 15 1 0 -1.700657 0.623260 -1.112297 16 1 0 -0.622856 2.083346 -1.326523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423621 3.5747857 2.2834795 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2320154036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974846 0.000000 0.000000 -0.222880 Ang= -25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078607 A.U. after 9 cycles NFock= 9 Conv=0.86D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000013845 0.000014403 -0.000067304 2 6 -0.000044406 -0.000031039 0.000267341 3 6 -0.000000690 -0.000012751 0.000074206 4 6 -0.000000690 -0.000012751 -0.000074206 5 6 -0.000044406 -0.000031039 -0.000267341 6 6 0.000013845 0.000014403 0.000067304 7 1 0.000020675 -0.000014784 0.000027305 8 1 0.000009010 0.000017639 -0.000051610 9 1 0.000009010 0.000017639 0.000051610 10 1 -0.000004599 -0.000001155 -0.000026964 11 1 0.000020675 -0.000014784 -0.000027305 12 1 -0.000004599 -0.000001155 0.000026964 13 1 0.000012792 0.000018335 0.000021192 14 1 -0.000006626 0.000009352 -0.000023567 15 1 -0.000006626 0.000009352 0.000023567 16 1 0.000012792 0.000018335 -0.000021192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267341 RMS 0.000061859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171746 RMS 0.000034939 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03714 0.00248 0.00748 0.01015 0.01300 Eigenvalues --- 0.01475 0.02540 0.02667 0.03220 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05517 0.05566 0.05662 0.05870 0.06183 Eigenvalues --- 0.06924 0.07246 0.08080 0.11013 0.11050 Eigenvalues --- 0.12233 0.13664 0.18602 0.37750 0.37876 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38835 Eigenvalues --- 0.38880 0.38885 0.38902 0.40955 0.46162 Eigenvalues --- 0.46445 0.54720 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D18 D34 1 0.58188 -0.55106 0.12530 -0.12530 0.12524 D21 D6 D41 D38 D5 1 -0.12524 -0.11838 0.11838 0.11411 -0.11411 RFO step: Lambda0=1.529269173D-07 Lambda=-1.17322363D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067679 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R2 4.16305 0.00010 0.00000 0.00404 0.00404 4.16709 R3 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 R4 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R5 2.63304 0.00001 0.00000 0.00027 0.00027 2.63331 R6 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R7 4.16302 0.00017 0.00000 0.00138 0.00138 4.16440 R8 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R9 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R10 2.63304 0.00001 0.00000 0.00027 0.00027 2.63331 R11 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R12 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R13 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R14 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R15 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R16 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 A1 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A2 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A3 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A4 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A5 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A6 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A7 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A8 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A9 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A10 1.80688 0.00004 0.00000 0.00041 0.00041 1.80729 A11 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A12 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A13 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A14 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A15 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A16 1.80688 0.00004 0.00000 0.00041 0.00041 1.80729 A17 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A18 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A19 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A20 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A21 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A22 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A23 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A24 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A25 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A26 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A27 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A28 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A29 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A30 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 D1 1.11940 -0.00003 0.00000 -0.00024 -0.00024 1.11916 D2 -1.64456 0.00000 0.00000 0.00042 0.00042 -1.64414 D3 3.08262 0.00000 0.00000 -0.00009 -0.00009 3.08253 D4 0.31866 0.00004 0.00000 0.00057 0.00057 0.31923 D5 -0.59653 -0.00005 0.00000 0.00045 0.00045 -0.59608 D6 2.92269 -0.00001 0.00000 0.00111 0.00111 2.92381 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09425 0.00001 0.00000 0.00010 0.00010 -2.09414 D9 2.17970 0.00001 0.00000 0.00019 0.00019 2.17989 D10 -2.17970 -0.00001 0.00000 -0.00019 -0.00019 -2.17989 D11 2.00924 0.00000 0.00000 -0.00008 -0.00008 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09425 -0.00001 0.00000 -0.00010 -0.00010 2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00924 0.00000 0.00000 0.00008 0.00008 -2.00915 D16 -1.11940 0.00004 0.00000 0.00000 0.00000 -1.11940 D17 -3.08264 0.00000 0.00000 -0.00076 -0.00076 -3.08340 D18 0.59653 0.00002 0.00000 -0.00042 -0.00042 0.59611 D19 1.64456 0.00000 0.00000 -0.00070 -0.00070 1.64386 D20 -0.31867 -0.00004 0.00000 -0.00147 -0.00147 -0.32014 D21 -2.92269 -0.00003 0.00000 -0.00112 -0.00112 -2.92381 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09425 -0.00001 0.00000 -0.00037 -0.00037 2.09388 D24 -2.17971 -0.00001 0.00000 -0.00042 -0.00042 -2.18012 D25 2.17971 0.00001 0.00000 0.00042 0.00042 2.18012 D26 -2.00923 0.00000 0.00000 0.00005 0.00005 -2.00919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09425 0.00001 0.00000 0.00037 0.00037 -2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00923 0.00000 0.00000 -0.00005 -0.00005 2.00919 D31 1.11940 -0.00004 0.00000 0.00000 0.00000 1.11940 D32 -1.64456 0.00000 0.00000 0.00070 0.00070 -1.64386 D33 -0.59653 -0.00002 0.00000 0.00042 0.00042 -0.59611 D34 2.92269 0.00003 0.00000 0.00112 0.00112 2.92381 D35 3.08264 0.00000 0.00000 0.00076 0.00076 3.08340 D36 0.31867 0.00004 0.00000 0.00147 0.00147 0.32014 D37 -1.11940 0.00003 0.00000 0.00024 0.00024 -1.11916 D38 0.59653 0.00005 0.00000 -0.00045 -0.00045 0.59608 D39 -3.08262 0.00000 0.00000 0.00009 0.00009 -3.08253 D40 1.64456 0.00000 0.00000 -0.00042 -0.00042 1.64414 D41 -2.92269 0.00001 0.00000 -0.00111 -0.00111 -2.92381 D42 -0.31866 -0.00004 0.00000 -0.00057 -0.00057 -0.31923 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-5.101486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176626 1.219962 1.102564 2 6 0 -0.412233 -0.000017 1.428345 3 6 0 0.176628 -1.220042 1.101853 4 6 0 0.176628 -1.220042 -1.101853 5 6 0 -0.412233 -0.000017 -1.428345 6 6 0 0.176626 1.219962 -1.102564 7 1 0 -0.344384 2.147026 1.327696 8 1 0 -1.487460 0.000086 1.613908 9 1 0 -1.487460 0.000086 -1.613908 10 1 0 1.260503 1.299936 -1.112761 11 1 0 -0.344384 2.147026 -1.327696 12 1 0 1.260503 1.299936 1.112761 13 1 0 -0.344147 -2.147168 1.327248 14 1 0 1.260528 -1.299741 1.112143 15 1 0 1.260528 -1.299741 -1.112143 16 1 0 -0.344147 -2.147168 -1.327248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.440004 1.393490 0.000000 4 C 3.288323 2.870038 2.203705 0.000000 5 C 2.870645 2.856690 2.870038 1.393490 0.000000 6 C 2.205127 2.870645 3.288323 2.440004 1.393283 7 H 1.087006 2.150471 3.414616 4.184651 3.494303 8 H 2.125736 1.091121 2.126053 3.410756 3.226673 9 H 3.411231 3.226673 3.410756 2.126053 1.091121 10 H 2.467559 3.308345 3.525562 2.743208 2.141849 11 H 2.652746 3.494303 4.184651 3.414616 2.150471 12 H 1.086871 2.141849 2.743208 3.525562 3.308345 13 H 3.414565 2.150608 1.087002 2.651660 3.494021 14 H 2.742961 2.141820 1.086874 2.466367 3.307792 15 H 3.525432 3.307792 2.466367 1.086874 2.141820 16 H 4.184825 3.494021 2.651660 1.087002 2.150608 6 7 8 9 10 6 C 0.000000 7 H 2.652746 0.000000 8 H 3.411231 2.449058 0.000000 9 H 2.125736 3.816936 3.227816 0.000000 10 H 1.086871 3.041226 4.083581 3.080918 0.000000 11 H 1.087006 2.655392 3.816936 2.449058 1.827408 12 H 2.467559 1.827408 3.080918 4.083581 2.225522 13 H 4.184825 4.294194 2.449498 3.816840 4.517862 14 H 3.525432 3.808202 3.081031 4.083178 3.421771 15 H 2.742961 4.517605 4.083178 3.081031 2.599677 16 H 3.414565 5.048646 3.816840 2.449498 3.808338 11 12 13 14 15 11 H 0.000000 12 H 3.041226 0.000000 13 H 5.048646 3.808338 0.000000 14 H 4.517605 2.599677 1.827399 0.000000 15 H 3.808202 3.421771 3.040352 2.224286 0.000000 16 H 4.294194 4.517862 2.654496 3.040352 1.827399 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.219981 1.102564 2 6 0 0.411849 -0.000002 1.428345 3 6 0 -0.177011 1.220023 1.101853 4 6 0 -0.177011 1.220023 -1.101853 5 6 0 0.411849 -0.000002 -1.428345 6 6 0 -0.177011 -1.219981 -1.102564 7 1 0 0.343998 -2.147045 1.327696 8 1 0 1.487076 -0.000107 1.613908 9 1 0 1.487076 -0.000107 -1.613908 10 1 0 -1.260888 -1.299954 -1.112761 11 1 0 0.343998 -2.147045 -1.327696 12 1 0 -1.260888 -1.299954 1.112761 13 1 0 0.343765 2.147149 1.327248 14 1 0 -1.260911 1.299723 1.112143 15 1 0 -1.260911 1.299723 -1.112143 16 1 0 0.343765 2.147149 -1.327248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428356 3.5707531 2.2820382 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1903639815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974847 0.000000 0.000000 0.222873 Ang= 25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092628 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027780 -0.000025509 0.000163716 2 6 0.000061781 0.000037778 -0.000133744 3 6 -0.000015931 0.000020955 0.000014381 4 6 -0.000015931 0.000020955 -0.000014381 5 6 0.000061781 0.000037778 0.000133744 6 6 -0.000027780 -0.000025509 -0.000163716 7 1 -0.000001351 -0.000009197 0.000001596 8 1 0.000007759 -0.000016228 0.000047341 9 1 0.000007759 -0.000016228 -0.000047341 10 1 -0.000009729 -0.000003897 0.000011085 11 1 -0.000001351 -0.000009197 -0.000001596 12 1 -0.000009729 -0.000003897 -0.000011085 13 1 -0.000002067 0.000006228 0.000004178 14 1 -0.000012681 -0.000010130 0.000039883 15 1 -0.000012681 -0.000010130 -0.000039883 16 1 -0.000002067 0.000006228 -0.000004178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163716 RMS 0.000048759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102954 RMS 0.000021640 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04894 -0.00059 0.00248 0.00748 0.01300 Eigenvalues --- 0.02105 0.02540 0.02935 0.03275 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05112 0.05295 Eigenvalues --- 0.05418 0.05566 0.05662 0.06166 0.06239 Eigenvalues --- 0.06474 0.07250 0.07829 0.11013 0.11050 Eigenvalues --- 0.12265 0.13664 0.19394 0.37750 0.37860 Eigenvalues --- 0.38208 0.38332 0.38589 0.38811 0.38814 Eigenvalues --- 0.38880 0.38885 0.38892 0.40955 0.46162 Eigenvalues --- 0.46445 0.54673 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D38 D6 1 -0.69923 0.39612 -0.15695 0.15695 -0.13958 D41 D17 D35 A26 A5 1 0.13958 0.11823 -0.11823 0.11600 0.11600 RFO step: Lambda0=2.206111761D-07 Lambda=-6.01734662D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02542594 RMS(Int)= 0.00472963 Iteration 2 RMS(Cart)= 0.00661859 RMS(Int)= 0.00042064 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00042062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042062 ClnCor: largest displacement from symmetrization is 1.37D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00006 0.00000 -0.00164 -0.00163 2.63130 R2 4.16709 0.00010 0.00000 0.13957 0.13962 4.30670 R3 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 R4 2.05389 -0.00001 0.00000 -0.00139 -0.00139 2.05249 R5 2.63331 -0.00004 0.00000 -0.01868 -0.01869 2.61463 R6 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R7 4.16440 0.00002 0.00000 0.24370 0.24366 4.40806 R8 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R9 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R10 2.63331 -0.00004 0.00000 -0.01868 -0.01869 2.61463 R11 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R12 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R13 2.63292 -0.00006 0.00000 -0.00164 -0.00163 2.63130 R14 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R15 2.05389 -0.00001 0.00000 -0.00139 -0.00139 2.05249 R16 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 A1 1.80680 -0.00002 0.00000 -0.01853 -0.01813 1.78868 A2 2.08952 0.00000 0.00000 0.00587 0.00556 2.09509 A3 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A4 1.77942 0.00002 0.00000 -0.00237 -0.00247 1.77695 A5 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A6 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 A7 2.13321 0.00006 0.00000 0.02384 0.02332 2.15653 A8 2.04448 -0.00001 0.00000 0.00022 -0.00045 2.04403 A9 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A10 1.80729 -0.00001 0.00000 -0.03731 -0.03702 1.77027 A11 2.08945 -0.00001 0.00000 0.01322 0.01229 2.10173 A12 2.07534 0.00000 0.00000 0.01590 0.01415 2.08949 A13 1.77967 0.00001 0.00000 -0.00474 -0.00466 1.77501 A14 1.58026 0.00002 0.00000 -0.03725 -0.03699 1.54327 A15 1.99684 0.00000 0.00000 0.01200 0.01108 2.00793 A16 1.80729 -0.00001 0.00000 -0.03731 -0.03702 1.77027 A17 1.58026 0.00002 0.00000 -0.03725 -0.03699 1.54327 A18 1.77967 0.00001 0.00000 -0.00474 -0.00466 1.77501 A19 2.07534 0.00000 0.00000 0.01590 0.01415 2.08949 A20 2.08945 -0.00001 0.00000 0.01322 0.01229 2.10173 A21 1.99684 0.00000 0.00000 0.01200 0.01108 2.00793 A22 2.13321 0.00006 0.00000 0.02384 0.02332 2.15653 A23 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A24 2.04448 -0.00001 0.00000 0.00022 -0.00045 2.04403 A25 1.80680 -0.00002 0.00000 -0.01853 -0.01813 1.78868 A26 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A27 1.77942 0.00002 0.00000 -0.00237 -0.00247 1.77695 A28 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A29 2.08952 0.00000 0.00000 0.00587 0.00556 2.09509 A30 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 D1 1.11916 0.00000 0.00000 0.05049 0.05055 1.16970 D2 -1.64414 -0.00002 0.00000 -0.01098 -0.01110 -1.65524 D3 3.08253 0.00000 0.00000 0.03714 0.03721 3.11974 D4 0.31923 -0.00001 0.00000 -0.02434 -0.02444 0.29479 D5 -0.59608 0.00002 0.00000 0.08450 0.08461 -0.51147 D6 2.92381 0.00000 0.00000 0.02303 0.02296 2.94677 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09414 0.00000 0.00000 0.00239 0.00222 -2.09192 D9 2.17989 0.00000 0.00000 -0.00240 -0.00245 2.17744 D10 -2.17989 0.00000 0.00000 0.00240 0.00245 -2.17744 D11 2.00915 0.00000 0.00000 0.00479 0.00467 2.01383 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 0.00000 0.00000 -0.00239 -0.00222 2.09192 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00480 -0.00467 -2.01383 D16 -1.11940 -0.00001 0.00000 -0.04117 -0.04123 -1.16063 D17 -3.08340 -0.00001 0.00000 -0.01502 -0.01483 -3.09823 D18 0.59611 0.00001 0.00000 -0.10238 -0.10278 0.49334 D19 1.64386 0.00002 0.00000 0.02100 0.02100 1.66485 D20 -0.32014 0.00001 0.00000 0.04715 0.04739 -0.27275 D21 -2.92381 0.00004 0.00000 -0.04021 -0.04055 -2.96437 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09388 0.00000 0.00000 0.00036 0.00098 2.09486 D24 -2.18012 0.00001 0.00000 0.00329 0.00353 -2.17659 D25 2.18012 -0.00001 0.00000 -0.00329 -0.00353 2.17659 D26 -2.00919 0.00000 0.00000 -0.00293 -0.00255 -2.01174 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09388 0.00000 0.00000 -0.00037 -0.00098 -2.09486 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00919 0.00000 0.00000 0.00293 0.00255 2.01174 D31 1.11940 0.00001 0.00000 0.04117 0.04123 1.16063 D32 -1.64386 -0.00002 0.00000 -0.02100 -0.02100 -1.66485 D33 -0.59611 -0.00001 0.00000 0.10238 0.10278 -0.49334 D34 2.92381 -0.00004 0.00000 0.04021 0.04055 2.96437 D35 3.08340 0.00001 0.00000 0.01502 0.01483 3.09823 D36 0.32014 -0.00001 0.00000 -0.04715 -0.04739 0.27275 D37 -1.11916 0.00000 0.00000 -0.05049 -0.05055 -1.16970 D38 0.59608 -0.00002 0.00000 -0.08450 -0.08461 0.51147 D39 -3.08253 0.00000 0.00000 -0.03714 -0.03721 -3.11974 D40 1.64414 0.00002 0.00000 0.01098 0.01110 1.65524 D41 -2.92381 0.00000 0.00000 -0.02303 -0.02296 -2.94677 D42 -0.31923 0.00001 0.00000 0.02434 0.02444 -0.29479 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.121830 0.001800 NO RMS Displacement 0.030403 0.001200 NO Predicted change in Energy=-6.972931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178014 1.223902 1.139505 2 6 0 -0.412115 -0.000840 1.440490 3 6 0 0.177727 -1.222018 1.166322 4 6 0 0.177727 -1.222018 -1.166322 5 6 0 -0.412115 -0.000840 -1.440490 6 6 0 0.178014 1.223902 -1.139505 7 1 0 -0.345730 2.149036 1.361828 8 1 0 -1.487220 -0.002221 1.628002 9 1 0 -1.487220 -0.002221 -1.628002 10 1 0 1.261250 1.302150 -1.126713 11 1 0 -0.345730 2.149036 -1.361828 12 1 0 1.261250 1.302150 1.126713 13 1 0 -0.346137 -2.147587 1.386583 14 1 0 1.260271 -1.302379 1.136437 15 1 0 1.260271 -1.302379 -1.136437 16 1 0 -0.346137 -2.147587 -1.386583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392422 0.000000 3 C 2.446067 1.383603 0.000000 4 C 3.361452 2.938479 2.332644 0.000000 5 C 2.916268 2.880981 2.938479 1.383603 0.000000 6 C 2.279009 2.916268 3.361452 2.446067 1.392422 7 H 1.086098 2.152339 3.417050 4.246122 3.532614 8 H 2.124856 1.091335 2.114970 3.473931 3.251384 9 H 3.454776 3.251384 3.473931 2.114970 1.091335 10 H 2.513019 3.329935 3.578192 2.747183 2.143919 11 H 2.717875 3.532614 4.246122 3.417050 2.152339 12 H 1.086133 2.143919 2.747183 3.578192 3.329935 13 H 3.420924 2.148437 1.086106 2.765581 3.550383 14 H 2.748343 2.140871 1.085935 2.545793 3.336381 15 H 3.568374 3.336381 2.545793 1.085935 2.140871 16 H 4.245326 3.550383 2.765581 1.086106 2.148437 6 7 8 9 10 6 C 0.000000 7 H 2.717875 0.000000 8 H 3.454776 2.449848 0.000000 9 H 2.124856 3.856163 3.256004 0.000000 10 H 1.086133 3.080980 4.104135 3.083303 0.000000 11 H 1.086098 2.723657 3.856163 2.449848 1.831633 12 H 2.513019 1.831633 3.083303 4.104135 2.253426 13 H 4.245326 4.296694 2.441915 3.872000 4.560815 14 H 3.568374 3.813438 3.079084 4.108679 3.450424 15 H 2.748343 4.553333 4.108679 3.079084 2.604548 16 H 3.420924 5.100464 3.872000 2.441915 3.814696 11 12 13 14 15 11 H 0.000000 12 H 3.080980 0.000000 13 H 5.100464 3.814696 0.000000 14 H 4.553333 2.604548 1.832347 0.000000 15 H 3.813438 3.450424 3.108143 2.272874 0.000000 16 H 4.296694 4.560815 2.773166 3.108143 1.832347 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370964 -1.179570 1.139505 2 6 0 0.370964 0.179932 1.440490 3 6 0 -0.690495 1.024024 1.166322 4 6 0 -0.690495 1.024024 -1.166322 5 6 0 0.370964 0.179932 -1.440490 6 6 0 0.370964 -1.179570 -1.139505 7 1 0 1.244372 -1.785655 1.361828 8 1 0 1.338901 0.647854 1.628002 9 1 0 1.338901 0.647854 -1.628002 10 1 0 -0.570931 -1.720270 -1.126713 11 1 0 1.244372 -1.785655 -1.361828 12 1 0 -0.570931 -1.720270 1.126713 13 1 0 -0.620328 2.085244 1.386583 14 1 0 -1.700616 0.626512 1.136437 15 1 0 -1.700616 0.626512 -1.136437 16 1 0 -0.620328 2.085244 -1.386583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4265347 3.3994108 2.2072691 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2202488325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974899 0.000000 0.000000 -0.222648 Ang= -25.73 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542550208 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001161972 0.000859561 -0.006113774 2 6 -0.002931158 -0.000521566 0.001540715 3 6 0.001579426 -0.000989683 -0.000703662 4 6 0.001579426 -0.000989683 0.000703662 5 6 -0.002931158 -0.000521566 -0.001540715 6 6 0.001161972 0.000859561 0.006113774 7 1 -0.000105288 0.000158509 -0.000258642 8 1 0.000079928 0.000375651 0.000164947 9 1 0.000079928 0.000375651 -0.000164947 10 1 0.000215411 0.000189441 -0.000718317 11 1 -0.000105288 0.000158509 0.000258642 12 1 0.000215411 0.000189441 0.000718317 13 1 -0.000314507 -0.000044607 -0.000507720 14 1 0.000314216 -0.000027305 -0.000359339 15 1 0.000314216 -0.000027305 0.000359339 16 1 -0.000314507 -0.000044607 0.000507720 ------------------------------------------------------------------- Cartesian Forces: Max 0.006113774 RMS 0.001529397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004460744 RMS 0.000709017 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04630 0.00248 0.00748 0.00785 0.01300 Eigenvalues --- 0.02100 0.02538 0.02934 0.03278 0.03331 Eigenvalues --- 0.03968 0.04140 0.04419 0.05110 0.05416 Eigenvalues --- 0.05472 0.05564 0.05659 0.06164 0.06215 Eigenvalues --- 0.06760 0.07244 0.07918 0.11000 0.11030 Eigenvalues --- 0.12241 0.13644 0.19430 0.37749 0.37845 Eigenvalues --- 0.38208 0.38331 0.38589 0.38774 0.38814 Eigenvalues --- 0.38879 0.38885 0.38896 0.40943 0.46145 Eigenvalues --- 0.46438 0.54738 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D5 1 -0.60990 0.51678 -0.12884 0.12884 -0.12348 D38 D18 D33 D34 D21 1 0.12348 -0.11867 0.11867 0.11773 -0.11773 RFO step: Lambda0=2.149600520D-04 Lambda=-1.11899194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02511084 RMS(Int)= 0.00160768 Iteration 2 RMS(Cart)= 0.00205074 RMS(Int)= 0.00030990 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00030990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030990 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63130 0.00186 0.00000 0.00086 0.00087 2.63216 R2 4.30670 -0.00446 0.00000 -0.11669 -0.11667 4.19004 R3 2.05243 0.00013 0.00000 0.00146 0.00146 2.05389 R4 2.05249 0.00022 0.00000 0.00116 0.00116 2.05366 R5 2.61463 0.00171 0.00000 0.01724 0.01724 2.63187 R6 2.06232 -0.00005 0.00000 -0.00046 -0.00046 2.06186 R7 4.40806 -0.00106 0.00000 -0.21447 -0.21450 4.19356 R8 2.05244 0.00009 0.00000 0.00146 0.00146 2.05390 R9 2.05212 0.00033 0.00000 0.00156 0.00156 2.05368 R10 2.61463 0.00171 0.00000 0.01724 0.01724 2.63187 R11 2.05212 0.00033 0.00000 0.00156 0.00156 2.05368 R12 2.05244 0.00009 0.00000 0.00146 0.00146 2.05390 R13 2.63130 0.00186 0.00000 0.00086 0.00087 2.63216 R14 2.06232 -0.00005 0.00000 -0.00046 -0.00046 2.06186 R15 2.05249 0.00022 0.00000 0.00116 0.00116 2.05366 R16 2.05243 0.00013 0.00000 0.00146 0.00146 2.05389 A1 1.78868 0.00060 0.00000 0.01417 0.01449 1.80317 A2 2.09509 -0.00005 0.00000 -0.00397 -0.00416 2.09092 A3 2.08128 -0.00008 0.00000 -0.00393 -0.00425 2.07703 A4 1.77695 -0.00057 0.00000 0.00115 0.00106 1.77802 A5 1.55902 0.00037 0.00000 0.01728 0.01716 1.57618 A6 2.00643 -0.00006 0.00000 -0.00755 -0.00768 1.99875 A7 2.15653 -0.00137 0.00000 -0.02053 -0.02085 2.13568 A8 2.04403 0.00029 0.00000 0.00146 0.00099 2.04502 A9 2.04081 0.00102 0.00000 0.00480 0.00427 2.04508 A10 1.77027 -0.00003 0.00000 0.03203 0.03223 1.80251 A11 2.10173 0.00001 0.00000 -0.01008 -0.01076 2.09097 A12 2.08949 0.00013 0.00000 -0.01097 -0.01228 2.07721 A13 1.77501 -0.00029 0.00000 0.00342 0.00345 1.77846 A14 1.54327 -0.00019 0.00000 0.03242 0.03258 1.57585 A15 2.00793 0.00008 0.00000 -0.00845 -0.00912 1.99881 A16 1.77027 -0.00003 0.00000 0.03203 0.03223 1.80251 A17 1.54327 -0.00019 0.00000 0.03242 0.03258 1.57585 A18 1.77501 -0.00029 0.00000 0.00342 0.00345 1.77846 A19 2.08949 0.00013 0.00000 -0.01097 -0.01228 2.07721 A20 2.10173 0.00001 0.00000 -0.01008 -0.01076 2.09097 A21 2.00793 0.00008 0.00000 -0.00845 -0.00912 1.99881 A22 2.15653 -0.00137 0.00000 -0.02053 -0.02085 2.13568 A23 2.04081 0.00102 0.00000 0.00480 0.00427 2.04508 A24 2.04403 0.00029 0.00000 0.00146 0.00099 2.04502 A25 1.78868 0.00060 0.00000 0.01417 0.01449 1.80317 A26 1.55902 0.00037 0.00000 0.01728 0.01716 1.57618 A27 1.77695 -0.00057 0.00000 0.00115 0.00106 1.77802 A28 2.08128 -0.00008 0.00000 -0.00393 -0.00425 2.07703 A29 2.09509 -0.00005 0.00000 -0.00397 -0.00416 2.09092 A30 2.00643 -0.00006 0.00000 -0.00755 -0.00768 1.99875 D1 1.16970 0.00027 0.00000 -0.04274 -0.04270 1.12700 D2 -1.65524 0.00028 0.00000 0.00866 0.00857 -1.64667 D3 3.11974 -0.00003 0.00000 -0.03310 -0.03303 3.08671 D4 0.29479 -0.00002 0.00000 0.01831 0.01824 0.31303 D5 -0.51147 -0.00049 0.00000 -0.07036 -0.07029 -0.58176 D6 2.94677 -0.00048 0.00000 -0.01895 -0.01902 2.92775 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09192 -0.00008 0.00000 -0.00185 -0.00196 -2.09388 D9 2.17744 -0.00005 0.00000 0.00188 0.00186 2.17929 D10 -2.17744 0.00005 0.00000 -0.00188 -0.00186 -2.17929 D11 2.01383 -0.00003 0.00000 -0.00374 -0.00382 2.01001 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09192 0.00008 0.00000 0.00185 0.00196 2.09388 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01383 0.00003 0.00000 0.00374 0.00382 -2.01001 D16 -1.16063 0.00006 0.00000 0.03401 0.03395 -1.12667 D17 -3.09823 0.00044 0.00000 0.01160 0.01174 -3.08649 D18 0.49334 -0.00015 0.00000 0.08835 0.08803 0.58136 D19 1.66485 -0.00007 0.00000 -0.01785 -0.01786 1.64699 D20 -0.27275 0.00030 0.00000 -0.04027 -0.04007 -0.31282 D21 -2.96437 -0.00028 0.00000 0.03648 0.03621 -2.92816 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09486 0.00009 0.00000 -0.00145 -0.00097 2.09389 D24 -2.17659 0.00011 0.00000 -0.00286 -0.00267 -2.17926 D25 2.17659 -0.00011 0.00000 0.00286 0.00267 2.17926 D26 -2.01174 -0.00002 0.00000 0.00141 0.00171 -2.01003 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09486 -0.00009 0.00000 0.00145 0.00097 -2.09389 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01174 0.00002 0.00000 -0.00141 -0.00171 2.01003 D31 1.16063 -0.00006 0.00000 -0.03401 -0.03395 1.12667 D32 -1.66485 0.00007 0.00000 0.01785 0.01786 -1.64699 D33 -0.49334 0.00015 0.00000 -0.08835 -0.08803 -0.58136 D34 2.96437 0.00028 0.00000 -0.03648 -0.03621 2.92816 D35 3.09823 -0.00044 0.00000 -0.01160 -0.01174 3.08649 D36 0.27275 -0.00030 0.00000 0.04027 0.04007 0.31282 D37 -1.16970 -0.00027 0.00000 0.04274 0.04270 -1.12700 D38 0.51147 0.00049 0.00000 0.07036 0.07029 0.58176 D39 -3.11974 0.00003 0.00000 0.03310 0.03303 -3.08671 D40 1.65524 -0.00028 0.00000 -0.00866 -0.00857 1.64667 D41 -2.94677 0.00048 0.00000 0.01895 0.01902 -2.92775 D42 -0.29479 0.00002 0.00000 -0.01831 -0.01824 -0.31303 Item Value Threshold Converged? Maximum Force 0.004461 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.107248 0.001800 NO RMS Displacement 0.026697 0.001200 NO Predicted change in Energy=-5.100076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176881 1.220304 1.108636 2 6 0 -0.413090 -0.000008 1.429397 3 6 0 0.176990 -1.220334 1.109569 4 6 0 0.176990 -1.220334 -1.109569 5 6 0 -0.413090 -0.000008 -1.429397 6 6 0 0.176881 1.220304 -1.108636 7 1 0 -0.344181 2.147546 1.332250 8 1 0 -1.488150 0.000018 1.615742 9 1 0 -1.488150 0.000018 -1.615742 10 1 0 1.260739 1.299306 -1.114489 11 1 0 -0.344181 2.147546 -1.332250 12 1 0 1.260739 1.299306 1.114489 13 1 0 -0.343993 -2.147515 1.333659 14 1 0 1.260865 -1.299273 1.115062 15 1 0 1.260865 -1.299273 -1.115062 16 1 0 -0.343993 -2.147515 -1.333659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392880 0.000000 3 C 2.440639 1.392724 0.000000 4 C 3.298052 2.878149 2.219138 0.000000 5 C 2.877297 2.858795 2.878149 1.392724 0.000000 6 C 2.217271 2.877297 3.298052 2.440639 1.392880 7 H 1.086870 2.150854 3.415234 4.192459 3.499061 8 H 2.125696 1.091091 2.125597 3.418958 3.229338 9 H 3.418137 3.229338 3.418958 2.125597 1.091091 10 H 2.474525 3.310782 3.531223 2.742831 2.142215 11 H 2.662556 3.499061 4.192459 3.415234 2.150854 12 H 1.086749 2.142215 2.742831 3.531223 3.310782 13 H 3.415282 2.150750 1.086878 2.664667 3.500149 14 H 2.742870 2.142201 1.086760 2.475884 3.311267 15 H 3.531023 3.311267 2.475884 1.086760 2.142201 16 H 4.192651 3.500149 2.664667 1.086878 2.150750 6 7 8 9 10 6 C 0.000000 7 H 2.662556 0.000000 8 H 3.418137 2.449675 0.000000 9 H 2.125696 3.822459 3.231483 0.000000 10 H 1.086749 3.046607 4.086404 3.081524 0.000000 11 H 1.086870 2.664500 3.822459 2.449675 1.828305 12 H 2.474525 1.828305 3.081524 4.086404 2.228979 13 H 4.192651 4.295061 2.449605 3.823605 4.522075 14 H 3.531023 3.808399 3.081546 4.086873 3.423961 15 H 2.742870 4.521733 4.086873 3.081546 2.598579 16 H 3.415282 5.055157 3.823605 2.449605 3.808382 11 12 13 14 15 11 H 0.000000 12 H 3.046607 0.000000 13 H 5.055157 3.808382 0.000000 14 H 4.521733 2.598579 1.828352 0.000000 15 H 3.808399 3.423961 3.048166 2.230124 0.000000 16 H 4.295061 4.522075 2.667318 3.048166 1.828352 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690862 -1.021425 1.108636 2 6 0 0.371503 -0.179636 1.429397 3 6 0 0.371503 1.175868 1.109569 4 6 0 0.371503 1.175868 -1.109569 5 6 0 0.371503 -0.179636 -1.429397 6 6 0 -0.690862 -1.021425 -1.108636 7 1 0 -0.625410 -2.083027 1.332250 8 1 0 1.339341 -0.647656 1.615742 9 1 0 1.339341 -0.647656 -1.615742 10 1 0 -1.701023 -0.620722 -1.114489 11 1 0 -0.625410 -2.083027 -1.332250 12 1 0 -1.701023 -0.620722 1.114489 13 1 0 1.244152 1.783791 1.333659 14 1 0 -0.569920 1.718769 1.115062 15 1 0 -0.569920 1.718769 -1.115062 16 1 0 1.244152 1.783791 -1.333659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401969 3.5475867 2.2724492 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9208298333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900570 0.000000 0.000000 0.434711 Ang= 51.53 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543066927 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027419 -0.000011628 -0.000519932 2 6 0.000062718 -0.000054751 0.000301612 3 6 -0.000045645 0.000091699 -0.000433691 4 6 -0.000045645 0.000091699 0.000433691 5 6 0.000062718 -0.000054751 -0.000301612 6 6 -0.000027419 -0.000011628 0.000519932 7 1 -0.000002900 0.000006987 -0.000005851 8 1 0.000002291 -0.000020496 -0.000035133 9 1 0.000002291 -0.000020496 0.000035133 10 1 0.000007605 0.000015500 -0.000053035 11 1 -0.000002900 0.000006987 0.000005851 12 1 0.000007605 0.000015500 0.000053035 13 1 -0.000000249 -0.000010566 -0.000038239 14 1 0.000003599 -0.000016744 0.000052344 15 1 0.000003599 -0.000016744 -0.000052344 16 1 -0.000000249 -0.000010566 0.000038239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519932 RMS 0.000155076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321300 RMS 0.000054610 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04539 0.00248 0.00748 0.00757 0.01300 Eigenvalues --- 0.02084 0.02540 0.02924 0.03260 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05111 0.05418 Eigenvalues --- 0.05509 0.05566 0.05662 0.06153 0.06212 Eigenvalues --- 0.06872 0.07250 0.08036 0.11013 0.11049 Eigenvalues --- 0.12263 0.13664 0.19425 0.37749 0.37806 Eigenvalues --- 0.38208 0.38332 0.38589 0.38709 0.38814 Eigenvalues --- 0.38879 0.38885 0.38896 0.40942 0.46160 Eigenvalues --- 0.46445 0.54652 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D5 1 0.60312 -0.52661 0.13195 -0.13195 0.12866 D38 D34 D21 D18 D33 1 -0.12866 -0.11185 0.11185 0.10986 -0.10986 RFO step: Lambda0=9.396597907D-08 Lambda=-2.60944632D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426734 RMS(Int)= 0.00001542 Iteration 2 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000901 ClnCor: largest displacement from symmetrization is 2.33D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00004 0.00000 0.00080 0.00080 2.63297 R2 4.19004 -0.00032 0.00000 -0.02525 -0.02525 4.16479 R3 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 R4 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R5 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63312 R6 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R7 4.19356 -0.00030 0.00000 -0.03127 -0.03127 4.16229 R8 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R9 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R10 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63312 R11 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R12 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R13 2.63216 0.00004 0.00000 0.00080 0.00080 2.63297 R14 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R15 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R16 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 A1 1.80317 0.00003 0.00000 0.00381 0.00381 1.80698 A2 2.09092 0.00000 0.00000 -0.00135 -0.00136 2.08957 A3 2.07703 -0.00001 0.00000 -0.00152 -0.00154 2.07549 A4 1.77802 -0.00001 0.00000 0.00159 0.00159 1.77961 A5 1.57618 0.00002 0.00000 0.00385 0.00385 1.58003 A6 1.99875 -0.00001 0.00000 -0.00185 -0.00187 1.99689 A7 2.13568 -0.00006 0.00000 -0.00260 -0.00261 2.13307 A8 2.04502 0.00003 0.00000 -0.00025 -0.00027 2.04475 A9 2.04508 0.00000 0.00000 -0.00062 -0.00064 2.04444 A10 1.80251 0.00004 0.00000 0.00495 0.00495 1.80746 A11 2.09097 0.00000 0.00000 -0.00147 -0.00149 2.08949 A12 2.07721 0.00000 0.00000 -0.00166 -0.00169 2.07552 A13 1.77846 -0.00003 0.00000 0.00042 0.00042 1.77888 A14 1.57585 0.00001 0.00000 0.00474 0.00474 1.58059 A15 1.99881 -0.00001 0.00000 -0.00201 -0.00203 1.99678 A16 1.80251 0.00004 0.00000 0.00495 0.00495 1.80746 A17 1.57585 0.00001 0.00000 0.00474 0.00474 1.58059 A18 1.77846 -0.00003 0.00000 0.00042 0.00042 1.77888 A19 2.07721 0.00000 0.00000 -0.00166 -0.00169 2.07552 A20 2.09097 0.00000 0.00000 -0.00147 -0.00149 2.08949 A21 1.99881 -0.00001 0.00000 -0.00201 -0.00203 1.99678 A22 2.13568 -0.00006 0.00000 -0.00260 -0.00261 2.13307 A23 2.04508 0.00000 0.00000 -0.00062 -0.00064 2.04444 A24 2.04502 0.00003 0.00000 -0.00025 -0.00027 2.04475 A25 1.80317 0.00003 0.00000 0.00381 0.00381 1.80698 A26 1.57618 0.00002 0.00000 0.00385 0.00385 1.58003 A27 1.77802 -0.00001 0.00000 0.00159 0.00159 1.77961 A28 2.07703 -0.00001 0.00000 -0.00152 -0.00154 2.07549 A29 2.09092 0.00000 0.00000 -0.00135 -0.00136 2.08957 A30 1.99875 -0.00001 0.00000 -0.00185 -0.00187 1.99689 D1 1.12700 -0.00004 0.00000 -0.00813 -0.00812 1.11888 D2 -1.64667 0.00003 0.00000 0.00266 0.00265 -1.64402 D3 3.08671 -0.00003 0.00000 -0.00406 -0.00406 3.08265 D4 0.31303 0.00003 0.00000 0.00672 0.00671 0.31975 D5 -0.58176 -0.00007 0.00000 -0.01447 -0.01446 -0.59622 D6 2.92775 -0.00001 0.00000 -0.00369 -0.00368 2.92406 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09388 0.00000 0.00000 -0.00003 -0.00004 -2.09392 D9 2.17929 0.00000 0.00000 0.00080 0.00080 2.18010 D10 -2.17929 0.00000 0.00000 -0.00080 -0.00080 -2.18010 D11 2.01001 0.00000 0.00000 -0.00083 -0.00084 2.00917 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09388 0.00000 0.00000 0.00003 0.00004 2.09392 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01001 0.00000 0.00000 0.00083 0.00084 -2.00917 D16 -1.12667 0.00004 0.00000 0.00756 0.00756 -1.11911 D17 -3.08649 0.00005 0.00000 0.00422 0.00422 -3.08227 D18 0.58136 0.00007 0.00000 0.01559 0.01558 0.59694 D19 1.64699 -0.00002 0.00000 -0.00315 -0.00314 1.64385 D20 -0.31282 -0.00001 0.00000 -0.00649 -0.00648 -0.31931 D21 -2.92816 0.00001 0.00000 0.00488 0.00488 -2.92328 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09389 0.00000 0.00000 0.00028 0.00029 2.09418 D24 -2.17926 0.00000 0.00000 -0.00063 -0.00063 -2.17989 D25 2.17926 0.00000 0.00000 0.00063 0.00063 2.17989 D26 -2.01003 0.00001 0.00000 0.00091 0.00092 -2.00911 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09389 0.00000 0.00000 -0.00028 -0.00029 -2.09418 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01003 -0.00001 0.00000 -0.00091 -0.00092 2.00911 D31 1.12667 -0.00004 0.00000 -0.00756 -0.00756 1.11911 D32 -1.64699 0.00002 0.00000 0.00315 0.00314 -1.64385 D33 -0.58136 -0.00007 0.00000 -0.01559 -0.01558 -0.59694 D34 2.92816 -0.00001 0.00000 -0.00488 -0.00488 2.92328 D35 3.08649 -0.00005 0.00000 -0.00422 -0.00422 3.08227 D36 0.31282 0.00001 0.00000 0.00649 0.00648 0.31931 D37 -1.12700 0.00004 0.00000 0.00813 0.00812 -1.11888 D38 0.58176 0.00007 0.00000 0.01447 0.01446 0.59622 D39 -3.08671 0.00003 0.00000 0.00406 0.00406 -3.08265 D40 1.64667 -0.00003 0.00000 -0.00266 -0.00265 1.64402 D41 -2.92775 0.00001 0.00000 0.00369 0.00368 -2.92406 D42 -0.31303 -0.00003 0.00000 -0.00672 -0.00671 -0.31975 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015636 0.001800 NO RMS Displacement 0.004268 0.001200 NO Predicted change in Energy=-1.304385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176560 1.220005 1.101956 2 6 0 -0.412189 0.000013 1.427986 3 6 0 0.176695 -1.219832 1.101295 4 6 0 0.176695 -1.219832 -1.101295 5 6 0 -0.412189 0.000013 -1.427986 6 6 0 0.176560 1.220005 -1.101956 7 1 0 -0.344306 2.147101 1.327293 8 1 0 -1.487402 -0.000250 1.613567 9 1 0 -1.487402 -0.000250 -1.613567 10 1 0 1.260455 1.299821 -1.111993 11 1 0 -0.344306 2.147101 -1.327293 12 1 0 1.260455 1.299821 1.111993 13 1 0 -0.344316 -2.147030 1.325856 14 1 0 1.260563 -1.299785 1.111941 15 1 0 1.260563 -1.299785 -1.111941 16 1 0 -0.344316 -2.147030 -1.325856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393306 0.000000 3 C 2.439837 1.393389 0.000000 4 C 3.287418 2.869158 2.202589 0.000000 5 C 2.869775 2.855971 2.869158 1.393389 0.000000 6 C 2.203912 2.869775 3.287418 2.439837 1.393306 7 H 1.087007 2.150519 3.414492 4.183983 3.493730 8 H 2.125921 1.091112 2.125799 3.409850 3.226008 9 H 3.410551 3.226008 3.409850 2.125799 1.091112 10 H 2.466327 3.307375 3.524462 2.742863 2.141748 11 H 2.651803 3.493730 4.183983 3.414492 2.150519 12 H 1.086876 2.141748 2.742863 3.524462 3.307375 13 H 3.414435 2.150542 1.087003 2.649945 3.492570 14 H 2.743083 2.141836 1.086866 2.465679 3.307386 15 H 3.525017 3.307386 2.465679 1.086866 2.141836 16 H 4.183600 3.492570 2.649945 1.087003 2.150542 6 7 8 9 10 6 C 0.000000 7 H 2.651803 0.000000 8 H 3.410551 2.449436 0.000000 9 H 2.125921 3.816601 3.227134 0.000000 10 H 1.086876 3.040273 4.082840 3.080986 0.000000 11 H 1.087007 2.654586 3.816601 2.449436 1.827429 12 H 2.466327 1.827429 3.080986 4.082840 2.223987 13 H 4.183600 4.294131 2.449100 3.815170 4.516545 14 H 3.525017 3.808281 3.080866 4.082707 3.421087 15 H 2.743083 4.517354 4.082707 3.080866 2.599606 16 H 3.414435 5.047649 3.815170 2.449100 3.808124 11 12 13 14 15 11 H 0.000000 12 H 3.040273 0.000000 13 H 5.047649 3.808124 0.000000 14 H 4.517354 2.599606 1.827354 0.000000 15 H 3.808281 3.421087 3.039130 2.223881 0.000000 16 H 4.294131 4.516545 2.651712 3.039130 1.827354 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370873 -1.175614 1.101956 2 6 0 0.370873 0.179010 1.427986 3 6 0 -0.689655 1.021677 1.101295 4 6 0 -0.689655 1.021677 -1.101295 5 6 0 0.370873 0.179010 -1.427986 6 6 0 0.370873 -1.175614 -1.101956 7 1 0 1.242908 -1.784188 1.327293 8 1 0 1.339110 0.646558 1.613567 9 1 0 1.339110 0.646558 -1.613567 10 1 0 -0.570607 -1.718581 -1.111993 11 1 0 1.242908 -1.784188 -1.327293 12 1 0 -0.570607 -1.718581 1.111993 13 1 0 -0.623406 2.083166 1.325856 14 1 0 -1.700550 0.622611 1.111941 15 1 0 -1.700550 0.622611 -1.111941 16 1 0 -0.623406 2.083166 -1.325856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432972 3.5733683 2.2832045 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2259096832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900442 0.000000 0.000000 -0.434975 Ang= -51.57 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078808 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002575 0.000000262 0.000015246 2 6 -0.000025523 0.000036594 0.000080973 3 6 0.000016866 -0.000095291 -0.000012514 4 6 0.000016866 -0.000095291 0.000012514 5 6 -0.000025523 0.000036594 -0.000080973 6 6 0.000002575 0.000000262 -0.000015246 7 1 0.000007580 -0.000004049 0.000006234 8 1 -0.000001820 0.000037436 -0.000003288 9 1 -0.000001820 0.000037436 0.000003288 10 1 -0.000007559 0.000009054 -0.000040337 11 1 0.000007580 -0.000004049 -0.000006234 12 1 -0.000007559 0.000009054 0.000040337 13 1 0.000007411 0.000010121 0.000046178 14 1 0.000000469 0.000005873 0.000006541 15 1 0.000000469 0.000005873 -0.000006541 16 1 0.000007411 0.000010121 -0.000046178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095291 RMS 0.000031603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097974 RMS 0.000023754 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04732 0.00248 0.00748 0.00787 0.01300 Eigenvalues --- 0.01693 0.02540 0.03183 0.03332 0.03888 Eigenvalues --- 0.03972 0.04143 0.04421 0.05193 0.05418 Eigenvalues --- 0.05475 0.05566 0.05662 0.05809 0.06203 Eigenvalues --- 0.06912 0.07247 0.08022 0.11014 0.11050 Eigenvalues --- 0.12415 0.13664 0.19550 0.37750 0.37756 Eigenvalues --- 0.38208 0.38332 0.38586 0.38654 0.38814 Eigenvalues --- 0.38878 0.38885 0.38901 0.40924 0.46162 Eigenvalues --- 0.46445 0.54979 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D35 D20 1 -0.59614 0.51893 0.15180 -0.15180 0.14062 D36 D42 D4 D3 D39 1 -0.14062 -0.12409 0.12409 0.11509 -0.11509 RFO step: Lambda0=7.380497682D-09 Lambda=-5.92726969D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063026 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.11D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00001 0.00000 0.00001 0.00001 2.63298 R2 4.16479 0.00008 0.00000 0.00193 0.00193 4.16672 R3 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R4 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R5 2.63312 0.00010 0.00000 0.00003 0.00003 2.63315 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16229 0.00010 0.00000 0.00310 0.00310 4.16539 R8 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R9 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R10 2.63312 0.00010 0.00000 0.00003 0.00003 2.63315 R11 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R12 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 2.63297 0.00001 0.00000 0.00001 0.00001 2.63298 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R16 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 A1 1.80698 0.00001 0.00000 -0.00010 -0.00010 1.80688 A2 2.08957 -0.00001 0.00000 -0.00010 -0.00010 2.08946 A3 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A4 1.77961 0.00000 0.00000 -0.00003 -0.00003 1.77958 A5 1.58003 0.00002 0.00000 0.00016 0.00016 1.58019 A6 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 A7 2.13307 0.00000 0.00000 0.00031 0.00031 2.13338 A8 2.04475 -0.00003 0.00000 -0.00023 -0.00024 2.04452 A9 2.04444 0.00003 0.00000 0.00016 0.00016 2.04460 A10 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A11 2.08949 -0.00001 0.00000 -0.00005 -0.00005 2.08944 A12 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07550 A13 1.77888 0.00003 0.00000 0.00066 0.00066 1.77954 A14 1.58059 0.00000 0.00000 -0.00034 -0.00034 1.58025 A15 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A16 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A17 1.58059 0.00000 0.00000 -0.00034 -0.00034 1.58025 A18 1.77888 0.00003 0.00000 0.00066 0.00066 1.77954 A19 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07550 A20 2.08949 -0.00001 0.00000 -0.00005 -0.00005 2.08944 A21 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A22 2.13307 0.00000 0.00000 0.00031 0.00031 2.13338 A23 2.04444 0.00003 0.00000 0.00016 0.00016 2.04460 A24 2.04475 -0.00003 0.00000 -0.00023 -0.00024 2.04452 A25 1.80698 0.00001 0.00000 -0.00010 -0.00010 1.80688 A26 1.58003 0.00002 0.00000 0.00016 0.00016 1.58019 A27 1.77961 0.00000 0.00000 -0.00003 -0.00003 1.77958 A28 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A29 2.08957 -0.00001 0.00000 -0.00010 -0.00010 2.08946 A30 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 D1 1.11888 -0.00001 0.00000 0.00035 0.00035 1.11923 D2 -1.64402 -0.00001 0.00000 -0.00037 -0.00037 -1.64439 D3 3.08265 0.00000 0.00000 0.00018 0.00018 3.08283 D4 0.31975 0.00000 0.00000 -0.00054 -0.00054 0.31921 D5 -0.59622 -0.00003 0.00000 0.00017 0.00017 -0.59605 D6 2.92406 -0.00003 0.00000 -0.00054 -0.00054 2.92352 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09392 0.00000 0.00000 -0.00018 -0.00018 -2.09410 D9 2.18010 0.00000 0.00000 -0.00017 -0.00017 2.17992 D10 -2.18010 0.00000 0.00000 0.00017 0.00017 -2.17992 D11 2.00917 0.00000 0.00000 -0.00001 -0.00001 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09392 0.00000 0.00000 0.00018 0.00018 2.09410 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00917 0.00000 0.00000 0.00001 0.00001 -2.00916 D16 -1.11911 0.00001 0.00000 -0.00023 -0.00023 -1.11935 D17 -3.08227 -0.00002 0.00000 -0.00079 -0.00079 -3.08306 D18 0.59694 0.00001 0.00000 -0.00084 -0.00084 0.59610 D19 1.64385 0.00000 0.00000 0.00040 0.00040 1.64425 D20 -0.31931 -0.00004 0.00000 -0.00016 -0.00016 -0.31946 D21 -2.92328 0.00000 0.00000 -0.00021 -0.00021 -2.92348 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09418 -0.00001 0.00000 -0.00016 -0.00016 2.09402 D24 -2.17989 0.00000 0.00000 -0.00009 -0.00009 -2.17998 D25 2.17989 0.00000 0.00000 0.00009 0.00009 2.17998 D26 -2.00911 -0.00001 0.00000 -0.00007 -0.00007 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09418 0.00001 0.00000 0.00016 0.00016 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00911 0.00001 0.00000 0.00007 0.00007 2.00918 D31 1.11911 -0.00001 0.00000 0.00023 0.00023 1.11935 D32 -1.64385 0.00000 0.00000 -0.00040 -0.00040 -1.64425 D33 -0.59694 -0.00001 0.00000 0.00084 0.00084 -0.59610 D34 2.92328 0.00000 0.00000 0.00021 0.00021 2.92348 D35 3.08227 0.00002 0.00000 0.00079 0.00079 3.08306 D36 0.31931 0.00004 0.00000 0.00016 0.00016 0.31946 D37 -1.11888 0.00001 0.00000 -0.00035 -0.00035 -1.11923 D38 0.59622 0.00003 0.00000 -0.00017 -0.00017 0.59605 D39 -3.08265 0.00000 0.00000 -0.00018 -0.00018 -3.08283 D40 1.64402 0.00001 0.00000 0.00037 0.00037 1.64439 D41 -2.92406 0.00003 0.00000 0.00054 0.00054 -2.92352 D42 -0.31975 0.00000 0.00000 0.00054 0.00054 -0.31921 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-2.926731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176598 1.220028 1.102466 2 6 0 -0.412140 -0.000012 1.428355 3 6 0 0.176660 -1.220034 1.102116 4 6 0 0.176660 -1.220034 -1.102116 5 6 0 -0.412140 -0.000012 -1.428355 6 6 0 0.176598 1.220028 -1.102466 7 1 0 -0.344450 2.147023 1.327766 8 1 0 -1.487319 -0.000002 1.614192 9 1 0 -1.487319 -0.000002 -1.614192 10 1 0 1.260466 1.300061 -1.112678 11 1 0 -0.344450 2.147023 -1.327766 12 1 0 1.260466 1.300061 1.112678 13 1 0 -0.344292 -2.147089 1.327376 14 1 0 1.260537 -1.299932 1.112392 15 1 0 1.260537 -1.299932 -1.112392 16 1 0 -0.344292 -2.147089 -1.327376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.440063 1.393403 0.000000 4 C 3.288478 2.870266 2.204232 0.000000 5 C 2.870570 2.856711 2.870266 1.393403 0.000000 6 C 2.204932 2.870570 3.288478 2.440063 1.393311 7 H 1.087001 2.150456 3.414609 4.184849 3.494360 8 H 2.125783 1.091121 2.125918 3.411105 3.226934 9 H 3.411352 3.226934 3.411105 2.125918 1.091121 10 H 2.467395 3.308271 3.525738 2.743288 2.141834 11 H 2.652704 3.494360 4.184849 3.414609 2.150456 12 H 1.086866 2.141834 2.743288 3.525738 3.308271 13 H 3.414585 2.150521 1.086998 2.652028 3.494080 14 H 2.743214 2.141839 1.086866 2.466823 3.308026 15 H 3.525722 3.308026 2.466823 1.086866 2.141839 16 H 4.184846 3.494080 2.652028 1.086998 2.150521 6 7 8 9 10 6 C 0.000000 7 H 2.652704 0.000000 8 H 3.411352 2.449062 0.000000 9 H 2.125783 3.817195 3.228384 0.000000 10 H 1.086866 3.041195 4.083663 3.080909 0.000000 11 H 1.087001 2.655532 3.817195 2.449062 1.827392 12 H 2.467395 1.827392 3.080909 4.083663 2.225357 13 H 4.184846 4.294113 2.449237 3.816977 4.517960 14 H 3.525722 3.808395 3.080963 4.083477 3.422119 15 H 2.743214 4.517948 4.083477 3.080963 2.599993 16 H 3.414585 5.048681 3.816977 2.449237 3.808437 11 12 13 14 15 11 H 0.000000 12 H 3.041195 0.000000 13 H 5.048681 3.808437 0.000000 14 H 4.517948 2.599993 1.827395 0.000000 15 H 3.808395 3.422119 3.040661 2.224783 0.000000 16 H 4.294113 4.517960 2.654751 3.040661 1.827395 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176992 -1.220026 1.102466 2 6 0 0.411777 0.000000 1.428355 3 6 0 -0.176992 1.220037 1.102116 4 6 0 -0.176992 1.220037 -1.102116 5 6 0 0.411777 0.000000 -1.428355 6 6 0 -0.176992 -1.220026 -1.102466 7 1 0 0.344033 -2.147034 1.327766 8 1 0 1.486956 -0.000039 1.614192 9 1 0 1.486956 -0.000039 -1.614192 10 1 0 -1.260862 -1.300031 -1.112678 11 1 0 0.344033 -2.147034 -1.327766 12 1 0 -1.260862 -1.300031 1.112678 13 1 0 0.343984 2.147079 1.327376 14 1 0 -1.260867 1.299962 1.112392 15 1 0 -1.260867 1.299962 -1.112392 16 1 0 0.343984 2.147079 -1.327376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427602 3.5704839 2.2818575 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1869255425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974832 0.000000 0.000000 0.222940 Ang= 25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092704 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012567 -0.000015942 0.000120678 2 6 0.000035649 0.000020113 -0.000104432 3 6 -0.000009841 0.000008656 0.000042320 4 6 -0.000009841 0.000008656 -0.000042320 5 6 0.000035649 0.000020113 0.000104432 6 6 -0.000012567 -0.000015942 -0.000120678 7 1 -0.000002772 -0.000004917 -0.000001083 8 1 0.000003218 -0.000006642 0.000033835 9 1 0.000003218 -0.000006642 -0.000033835 10 1 -0.000005872 -0.000001316 0.000005631 11 1 -0.000002772 -0.000004917 0.000001083 12 1 -0.000005872 -0.000001316 -0.000005631 13 1 -0.000000925 0.000003895 0.000008046 14 1 -0.000006889 -0.000003848 0.000019114 15 1 -0.000006889 -0.000003848 -0.000019114 16 1 -0.000000925 0.000003895 -0.000008046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120678 RMS 0.000036129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072738 RMS 0.000014924 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 -0.00983 0.00248 0.00748 0.01300 Eigenvalues --- 0.01434 0.02540 0.03179 0.03332 0.03643 Eigenvalues --- 0.03972 0.04143 0.04421 0.05014 0.05308 Eigenvalues --- 0.05418 0.05566 0.05626 0.05662 0.06191 Eigenvalues --- 0.06432 0.07245 0.07750 0.11013 0.11050 Eigenvalues --- 0.12426 0.13664 0.20195 0.37715 0.37750 Eigenvalues --- 0.38208 0.38332 0.38580 0.38621 0.38814 Eigenvalues --- 0.38878 0.38885 0.38914 0.40932 0.46162 Eigenvalues --- 0.46445 0.55110 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 D42 1 -0.68327 0.39708 -0.17947 0.17947 -0.14151 D4 D36 D20 D5 D38 1 0.14151 -0.14022 0.14022 -0.10915 0.10915 RFO step: Lambda0=8.415043075D-08 Lambda=-9.83143705D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.03035073 RMS(Int)= 0.00498926 Iteration 2 RMS(Cart)= 0.00700925 RMS(Int)= 0.00052637 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00052634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052634 ClnCor: largest displacement from symmetrization is 1.01D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00004 0.00000 -0.00453 -0.00454 2.62844 R2 4.16672 0.00007 0.00000 0.13604 0.13600 4.30272 R3 2.05413 0.00000 0.00000 -0.00199 -0.00199 2.05215 R4 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R5 2.63315 -0.00002 0.00000 -0.01884 -0.01884 2.61431 R6 2.06192 0.00000 0.00000 0.00048 0.00048 2.06240 R7 4.16539 0.00004 0.00000 0.24559 0.24563 4.41102 R8 2.05413 0.00000 0.00000 -0.00153 -0.00153 2.05260 R9 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R10 2.63315 -0.00002 0.00000 -0.01884 -0.01884 2.61431 R11 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R12 2.05413 0.00000 0.00000 -0.00153 -0.00153 2.05260 R13 2.63298 -0.00004 0.00000 -0.00453 -0.00454 2.62844 R14 2.06192 0.00000 0.00000 0.00048 0.00048 2.06240 R15 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R16 2.05413 0.00000 0.00000 -0.00199 -0.00199 2.05215 A1 1.80688 -0.00002 0.00000 -0.02039 -0.01960 1.78728 A2 2.08946 0.00000 0.00000 0.00132 0.00088 2.09035 A3 2.07563 0.00000 0.00000 0.01081 0.01036 2.08599 A4 1.77958 0.00001 0.00000 -0.00438 -0.00468 1.77489 A5 1.58019 0.00000 0.00000 -0.01605 -0.01623 1.56396 A6 1.99685 0.00000 0.00000 0.00954 0.00936 2.00620 A7 2.13338 0.00004 0.00000 0.03353 0.03232 2.16569 A8 2.04452 -0.00001 0.00000 0.00163 0.00002 2.04454 A9 2.04460 -0.00002 0.00000 -0.00274 -0.00449 2.04011 A10 1.80712 -0.00001 0.00000 -0.04047 -0.03982 1.76730 A11 2.08944 0.00000 0.00000 0.00447 0.00385 2.09328 A12 2.07550 0.00000 0.00000 0.01789 0.01664 2.09214 A13 1.77954 0.00001 0.00000 0.00605 0.00566 1.78520 A14 1.58025 0.00001 0.00000 -0.02634 -0.02604 1.55421 A15 1.99686 0.00000 0.00000 0.00988 0.00949 2.00634 A16 1.80712 -0.00001 0.00000 -0.04047 -0.03982 1.76730 A17 1.58025 0.00001 0.00000 -0.02634 -0.02604 1.55421 A18 1.77954 0.00001 0.00000 0.00605 0.00566 1.78520 A19 2.07550 0.00000 0.00000 0.01789 0.01664 2.09214 A20 2.08944 0.00000 0.00000 0.00447 0.00385 2.09328 A21 1.99686 0.00000 0.00000 0.00988 0.00949 2.00634 A22 2.13338 0.00004 0.00000 0.03353 0.03232 2.16569 A23 2.04460 -0.00002 0.00000 -0.00274 -0.00449 2.04011 A24 2.04452 -0.00001 0.00000 0.00163 0.00002 2.04454 A25 1.80688 -0.00002 0.00000 -0.02039 -0.01960 1.78728 A26 1.58019 0.00000 0.00000 -0.01605 -0.01623 1.56396 A27 1.77958 0.00001 0.00000 -0.00438 -0.00468 1.77489 A28 2.07563 0.00000 0.00000 0.01081 0.01036 2.08599 A29 2.08946 0.00000 0.00000 0.00132 0.00088 2.09035 A30 1.99685 0.00000 0.00000 0.00954 0.00936 2.00620 D1 1.11923 0.00000 0.00000 0.05062 0.05072 1.16995 D2 -1.64439 -0.00001 0.00000 -0.04531 -0.04560 -1.68999 D3 3.08283 0.00000 0.00000 0.03116 0.03141 3.11423 D4 0.31921 -0.00001 0.00000 -0.06477 -0.06491 0.25430 D5 -0.59605 0.00001 0.00000 0.07827 0.07845 -0.51760 D6 2.92352 0.00000 0.00000 -0.01766 -0.01786 2.90565 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09410 0.00000 0.00000 -0.00364 -0.00375 -2.09785 D9 2.17992 0.00000 0.00000 -0.00915 -0.00912 2.17081 D10 -2.17992 0.00000 0.00000 0.00915 0.00912 -2.17081 D11 2.00916 0.00000 0.00000 0.00550 0.00537 2.01453 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09410 0.00000 0.00000 0.00364 0.00375 2.09785 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00916 0.00000 0.00000 -0.00550 -0.00537 -2.01453 D16 -1.11935 -0.00001 0.00000 -0.04065 -0.04085 -1.16020 D17 -3.08306 -0.00001 0.00000 -0.02142 -0.02156 -3.10462 D18 0.59610 0.00000 0.00000 -0.09015 -0.09052 0.50558 D19 1.64425 0.00001 0.00000 0.05618 0.05613 1.70038 D20 -0.31946 0.00001 0.00000 0.07541 0.07543 -0.24403 D21 -2.92348 0.00002 0.00000 0.00668 0.00646 -2.91702 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00507 0.00568 2.09970 D24 -2.17998 0.00000 0.00000 0.00960 0.00984 -2.17014 D25 2.17998 0.00000 0.00000 -0.00960 -0.00984 2.17014 D26 -2.00918 0.00000 0.00000 -0.00454 -0.00416 -2.01334 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00507 -0.00568 -2.09970 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00918 0.00000 0.00000 0.00454 0.00416 2.01334 D31 1.11935 0.00001 0.00000 0.04065 0.04085 1.16020 D32 -1.64425 -0.00001 0.00000 -0.05618 -0.05613 -1.70038 D33 -0.59610 0.00000 0.00000 0.09015 0.09052 -0.50558 D34 2.92348 -0.00002 0.00000 -0.00668 -0.00646 2.91702 D35 3.08306 0.00001 0.00000 0.02142 0.02156 3.10462 D36 0.31946 -0.00001 0.00000 -0.07541 -0.07543 0.24403 D37 -1.11923 0.00000 0.00000 -0.05062 -0.05072 -1.16995 D38 0.59605 -0.00001 0.00000 -0.07827 -0.07845 0.51760 D39 -3.08283 0.00000 0.00000 -0.03116 -0.03141 -3.11423 D40 1.64439 0.00001 0.00000 0.04531 0.04560 1.68999 D41 -2.92352 0.00000 0.00000 0.01766 0.01786 -2.90565 D42 -0.31921 0.00001 0.00000 0.06477 0.06491 -0.25430 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.133864 0.001800 NO RMS Displacement 0.036023 0.001200 NO Predicted change in Energy=-8.221795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178541 1.225527 1.138451 2 6 0 -0.406443 -0.000507 1.437216 3 6 0 0.178244 -1.224875 1.167106 4 6 0 0.178244 -1.224875 -1.167106 5 6 0 -0.406443 -0.000507 -1.437216 6 6 0 0.178541 1.225527 -1.138451 7 1 0 -0.355003 2.145402 1.358554 8 1 0 -1.475466 -0.001754 1.656951 9 1 0 -1.475466 -0.001754 -1.656951 10 1 0 1.260641 1.314311 -1.131029 11 1 0 -0.355003 2.145402 -1.358554 12 1 0 1.260641 1.314311 1.131029 13 1 0 -0.354556 -2.142765 1.398213 14 1 0 1.260103 -1.315295 1.149101 15 1 0 1.260103 -1.315295 -1.149101 16 1 0 -0.354556 -2.142765 -1.398213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390908 0.000000 3 C 2.450569 1.383435 0.000000 4 C 3.364530 2.936567 2.334212 0.000000 5 C 2.911945 2.874431 2.936567 1.383435 0.000000 6 C 2.276902 2.911945 3.364530 2.450569 1.390908 7 H 1.085949 2.147966 3.417567 4.245241 3.524755 8 H 2.123864 1.091374 2.114410 3.493720 3.273634 9 H 3.472208 3.273634 3.493720 2.114410 1.091374 10 H 2.515822 3.332236 3.591722 2.760498 2.145149 11 H 2.714014 3.524755 4.245241 3.417567 2.147966 12 H 1.085762 2.145149 2.760498 3.591722 3.332236 13 H 3.420096 2.143241 1.086190 2.776196 3.554099 14 H 2.761460 2.142206 1.085780 2.558009 3.345904 15 H 3.585867 3.345904 2.558009 1.085780 2.142206 16 H 4.250205 3.554099 2.776196 1.086190 2.143241 6 7 8 9 10 6 C 0.000000 7 H 2.714014 0.000000 8 H 3.472208 2.440237 0.000000 9 H 2.123864 3.867684 3.313901 0.000000 10 H 1.085762 3.082051 4.122031 3.081380 0.000000 11 H 1.085949 2.717107 3.867684 2.440237 1.831061 12 H 2.515822 1.831061 3.081380 4.122031 2.262058 13 H 4.250205 4.288350 2.430496 3.895433 4.577914 14 H 3.585867 3.824769 3.076790 4.133117 3.480491 15 H 2.761460 4.568733 4.133117 3.076790 2.629667 16 H 3.420096 5.097856 3.895433 2.430496 3.825130 11 12 13 14 15 11 H 0.000000 12 H 3.082051 0.000000 13 H 5.097856 3.825130 0.000000 14 H 4.568733 2.629667 1.831362 0.000000 15 H 3.824769 3.480491 3.127402 2.298202 0.000000 16 H 4.288350 4.577914 2.796427 3.127402 1.831362 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368076 -1.182221 1.138451 2 6 0 0.368076 0.176221 1.437216 3 6 0 -0.686868 1.029466 1.167106 4 6 0 -0.686868 1.029466 -1.167106 5 6 0 0.368076 0.176221 -1.437216 6 6 0 0.368076 -1.182221 -1.138451 7 1 0 1.245739 -1.782677 1.358554 8 1 0 1.332364 0.637698 1.656951 9 1 0 1.332364 0.637698 -1.656951 10 1 0 -0.570319 -1.728334 -1.131029 11 1 0 1.245739 -1.782677 -1.358554 12 1 0 -0.570319 -1.728334 1.131029 13 1 0 -0.601270 2.087327 1.398213 14 1 0 -1.702215 0.645194 1.149101 15 1 0 -1.702215 0.645194 -1.149101 16 1 0 -0.601270 2.087327 -1.398213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4198440 3.4010678 2.2034247 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1587550768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975327 0.000000 0.000000 -0.220765 Ang= -25.51 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542333794 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001110220 0.001501111 -0.006268580 2 6 -0.003156563 -0.001066369 0.004895277 3 6 0.001385688 -0.001030316 -0.000235195 4 6 0.001385688 -0.001030316 0.000235195 5 6 -0.003156563 -0.001066369 -0.004895277 6 6 0.001110220 0.001501111 0.006268580 7 1 0.000104306 0.000385661 0.000048787 8 1 -0.000311051 0.000413499 -0.001718896 9 1 -0.000311051 0.000413499 0.001718896 10 1 0.000455136 -0.000049257 -0.000041681 11 1 0.000104306 0.000385661 -0.000048787 12 1 0.000455136 -0.000049257 0.000041681 13 1 -0.000090908 -0.000320328 -0.000772082 14 1 0.000503172 0.000165999 -0.001511260 15 1 0.000503172 0.000165999 0.001511260 16 1 -0.000090908 -0.000320328 0.000772082 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268580 RMS 0.001912133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004105497 RMS 0.000924598 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 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03673 0.00248 0.00748 0.00781 0.01299 Eigenvalues --- 0.01546 0.02537 0.03179 0.03331 0.03708 Eigenvalues --- 0.03969 0.04140 0.04419 0.05151 0.05417 Eigenvalues --- 0.05454 0.05564 0.05595 0.05660 0.06190 Eigenvalues --- 0.06520 0.07237 0.07800 0.10999 0.11011 Eigenvalues --- 0.12359 0.13628 0.20291 0.37685 0.37749 Eigenvalues --- 0.38208 0.38331 0.38571 0.38605 0.38814 Eigenvalues --- 0.38877 0.38885 0.38921 0.40922 0.46149 Eigenvalues --- 0.46435 0.55259 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.59933 0.51820 -0.17231 0.17231 -0.16438 D17 D3 D39 D42 D4 1 0.16438 0.11539 -0.11539 -0.10826 0.10826 RFO step: Lambda0=2.188770340D-04 Lambda=-1.48056395D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03031302 RMS(Int)= 0.00150355 Iteration 2 RMS(Cart)= 0.00181407 RMS(Int)= 0.00037059 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00037059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037059 ClnCor: largest displacement from symmetrization is 1.17D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 0.00277 0.00000 0.00344 0.00343 2.63187 R2 4.30272 -0.00411 0.00000 -0.10712 -0.10717 4.19555 R3 2.05215 0.00028 0.00000 0.00169 0.00169 2.05383 R4 2.05179 0.00045 0.00000 0.00178 0.00178 2.05358 R5 2.61431 0.00202 0.00000 0.01750 0.01751 2.63182 R6 2.06240 -0.00004 0.00000 -0.00059 -0.00059 2.06180 R7 4.41102 -0.00141 0.00000 -0.21269 -0.21265 4.19838 R8 2.05260 0.00015 0.00000 0.00126 0.00126 2.05387 R9 2.05183 0.00051 0.00000 0.00180 0.00180 2.05362 R10 2.61431 0.00202 0.00000 0.01750 0.01751 2.63182 R11 2.05183 0.00051 0.00000 0.00180 0.00180 2.05362 R12 2.05260 0.00015 0.00000 0.00126 0.00126 2.05387 R13 2.62844 0.00277 0.00000 0.00344 0.00343 2.63187 R14 2.06240 -0.00004 0.00000 -0.00059 -0.00059 2.06180 R15 2.05179 0.00045 0.00000 0.00178 0.00178 2.05358 R16 2.05215 0.00028 0.00000 0.00169 0.00169 2.05383 A1 1.78728 0.00089 0.00000 0.01444 0.01504 1.80232 A2 2.09035 0.00007 0.00000 0.00094 0.00068 2.09103 A3 2.08599 -0.00019 0.00000 -0.00804 -0.00828 2.07771 A4 1.77489 -0.00056 0.00000 0.00261 0.00239 1.77728 A5 1.56396 -0.00008 0.00000 0.01157 0.01139 1.57535 A6 2.00620 -0.00001 0.00000 -0.00691 -0.00699 1.99921 A7 2.16569 -0.00243 0.00000 -0.02863 -0.02942 2.13628 A8 2.04454 0.00067 0.00000 0.00204 0.00092 2.04546 A9 2.04011 0.00153 0.00000 0.00685 0.00557 2.04569 A10 1.76730 0.00044 0.00000 0.03400 0.03447 1.80177 A11 2.09328 0.00029 0.00000 -0.00190 -0.00232 2.09096 A12 2.09214 0.00010 0.00000 -0.01385 -0.01469 2.07745 A13 1.78520 -0.00076 0.00000 -0.00584 -0.00616 1.77904 A14 1.55421 -0.00092 0.00000 0.02054 0.02077 1.57498 A15 2.00634 0.00014 0.00000 -0.00699 -0.00723 1.99911 A16 1.76730 0.00044 0.00000 0.03400 0.03447 1.80177 A17 1.55421 -0.00092 0.00000 0.02054 0.02077 1.57498 A18 1.78520 -0.00076 0.00000 -0.00584 -0.00616 1.77904 A19 2.09214 0.00010 0.00000 -0.01385 -0.01469 2.07745 A20 2.09328 0.00029 0.00000 -0.00190 -0.00232 2.09096 A21 2.00634 0.00014 0.00000 -0.00699 -0.00723 1.99911 A22 2.16569 -0.00243 0.00000 -0.02863 -0.02942 2.13628 A23 2.04011 0.00153 0.00000 0.00685 0.00557 2.04569 A24 2.04454 0.00067 0.00000 0.00204 0.00092 2.04546 A25 1.78728 0.00089 0.00000 0.01444 0.01504 1.80232 A26 1.56396 -0.00008 0.00000 0.01157 0.01139 1.57535 A27 1.77489 -0.00056 0.00000 0.00261 0.00239 1.77728 A28 2.08599 -0.00019 0.00000 -0.00804 -0.00828 2.07771 A29 2.09035 0.00007 0.00000 0.00094 0.00068 2.09103 A30 2.00620 -0.00001 0.00000 -0.00691 -0.00699 1.99921 D1 1.16995 -0.00003 0.00000 -0.04169 -0.04162 1.12832 D2 -1.68999 0.00066 0.00000 0.03966 0.03940 -1.65059 D3 3.11423 -0.00008 0.00000 -0.02790 -0.02768 3.08655 D4 0.25430 0.00061 0.00000 0.05344 0.05333 0.30763 D5 -0.51760 -0.00040 0.00000 -0.06169 -0.06157 -0.57916 D6 2.90565 0.00029 0.00000 0.01966 0.01945 2.92511 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09785 0.00011 0.00000 0.00366 0.00361 -2.09424 D9 2.17081 0.00020 0.00000 0.00790 0.00793 2.17873 D10 -2.17081 -0.00020 0.00000 -0.00790 -0.00793 -2.17873 D11 2.01453 -0.00008 0.00000 -0.00424 -0.00432 2.01021 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09785 -0.00011 0.00000 -0.00366 -0.00361 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01453 0.00008 0.00000 0.00424 0.00432 -2.01021 D16 -1.16020 0.00028 0.00000 0.03233 0.03215 -1.12805 D17 -3.10462 0.00079 0.00000 0.01669 0.01656 -3.08806 D18 0.50558 -0.00053 0.00000 0.07332 0.07302 0.57860 D19 1.70038 -0.00054 0.00000 -0.04952 -0.04956 1.65082 D20 -0.24403 -0.00003 0.00000 -0.06516 -0.06515 -0.30919 D21 -2.91702 -0.00134 0.00000 -0.00853 -0.00870 -2.92572 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09970 -0.00006 0.00000 -0.00635 -0.00590 2.09380 D24 -2.17014 -0.00020 0.00000 -0.00923 -0.00905 -2.17919 D25 2.17014 0.00020 0.00000 0.00923 0.00905 2.17919 D26 -2.01334 0.00014 0.00000 0.00288 0.00315 -2.01019 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09970 0.00006 0.00000 0.00635 0.00590 -2.09380 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01334 -0.00014 0.00000 -0.00288 -0.00315 2.01019 D31 1.16020 -0.00028 0.00000 -0.03233 -0.03215 1.12805 D32 -1.70038 0.00054 0.00000 0.04952 0.04956 -1.65082 D33 -0.50558 0.00053 0.00000 -0.07332 -0.07302 -0.57860 D34 2.91702 0.00134 0.00000 0.00853 0.00870 2.92572 D35 3.10462 -0.00079 0.00000 -0.01669 -0.01656 3.08806 D36 0.24403 0.00003 0.00000 0.06516 0.06515 0.30919 D37 -1.16995 0.00003 0.00000 0.04169 0.04162 -1.12832 D38 0.51760 0.00040 0.00000 0.06169 0.06157 0.57916 D39 -3.11423 0.00008 0.00000 0.02790 0.02768 -3.08655 D40 1.68999 -0.00066 0.00000 -0.03966 -0.03940 1.65059 D41 -2.90565 -0.00029 0.00000 -0.01966 -0.01945 -2.92511 D42 -0.25430 -0.00061 0.00000 -0.05344 -0.05333 -0.30763 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.118430 0.001800 NO RMS Displacement 0.031695 0.001200 NO Predicted change in Energy=-7.097282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176998 1.220332 1.110096 2 6 0 -0.413193 -0.000009 1.429668 3 6 0 0.176925 -1.220552 1.110843 4 6 0 0.176925 -1.220552 -1.110843 5 6 0 -0.413193 -0.000009 -1.429668 6 6 0 0.176998 1.220332 -1.110096 7 1 0 -0.344525 2.147473 1.332919 8 1 0 -1.487633 0.000203 1.619378 9 1 0 -1.487633 0.000203 -1.619378 10 1 0 1.260800 1.299572 -1.115044 11 1 0 -0.344525 2.147473 -1.332919 12 1 0 1.260800 1.299572 1.115044 13 1 0 -0.344092 -2.147543 1.335543 14 1 0 1.260779 -1.299433 1.115394 15 1 0 1.260779 -1.299433 -1.115394 16 1 0 -0.344092 -2.147543 -1.335543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392725 0.000000 3 C 2.440884 1.392700 0.000000 4 C 3.300073 2.879611 2.221685 0.000000 5 C 2.878881 2.859336 2.879611 1.392700 0.000000 6 C 2.220191 2.878881 3.300073 2.440884 1.392725 7 H 1.086843 2.150756 3.415379 4.193742 3.499754 8 H 2.125813 1.091060 2.125936 3.422733 3.232817 9 H 3.421950 3.232817 3.422733 2.125936 1.091060 10 H 2.476319 3.311604 3.532758 2.743324 2.142463 11 H 2.664563 3.499754 4.193742 3.415379 2.150756 12 H 1.086706 2.142463 2.743324 3.532758 3.311604 13 H 3.415398 2.150706 1.086859 2.667503 3.501867 14 H 2.742959 2.142301 1.086731 2.477315 3.311801 15 H 3.532223 3.311801 2.477315 1.086731 2.142301 16 H 4.194671 3.501867 2.667503 1.086859 2.150706 6 7 8 9 10 6 C 0.000000 7 H 2.664563 0.000000 8 H 3.421950 2.449392 0.000000 9 H 2.125813 3.825379 3.238757 0.000000 10 H 1.086706 3.047709 4.088925 3.081654 0.000000 11 H 1.086843 2.665838 3.825379 2.449392 1.828517 12 H 2.476319 1.828517 3.081654 4.088925 2.230089 13 H 4.194671 4.295017 2.449707 3.827801 4.523678 14 H 3.532223 3.808606 3.081692 4.089230 3.424863 15 H 2.742959 4.522433 4.089230 3.081692 2.599005 16 H 3.415398 5.056466 3.827801 2.449707 3.808792 11 12 13 14 15 11 H 0.000000 12 H 3.047709 0.000000 13 H 5.056466 3.808792 0.000000 14 H 4.522433 2.599005 1.828488 0.000000 15 H 3.808606 3.424863 3.049917 2.230788 0.000000 16 H 4.295017 4.523678 2.671086 3.049917 1.828488 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690962 -1.021462 1.110096 2 6 0 0.371575 -0.179695 1.429668 3 6 0 0.371575 1.176020 1.110843 4 6 0 0.371575 1.176020 -1.110843 5 6 0 0.371575 -0.179695 -1.429668 6 6 0 -0.690962 -1.021462 -1.110096 7 1 0 -0.625005 -2.083171 1.332919 8 1 0 1.338796 -0.647570 1.619378 9 1 0 1.338796 -0.647570 -1.619378 10 1 0 -1.701194 -0.621043 -1.115044 11 1 0 -0.625005 -2.083171 -1.332919 12 1 0 -1.701194 -0.621043 1.115044 13 1 0 1.244146 1.783796 1.335543 14 1 0 -0.569877 1.718818 1.115394 15 1 0 -0.569877 1.718818 -1.115394 16 1 0 1.244146 1.783796 -1.335543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4395710 3.5424779 2.2701850 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8574665506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901412 0.000000 0.000000 0.432962 Ang= 51.31 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059949 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000110965 -0.000025438 -0.000609448 2 6 0.000198627 -0.000056312 0.000575242 3 6 -0.000099438 0.000137305 -0.000522552 4 6 -0.000099438 0.000137305 0.000522552 5 6 0.000198627 -0.000056312 -0.000575242 6 6 -0.000110965 -0.000025438 0.000609448 7 1 0.000020661 0.000015558 0.000035418 8 1 -0.000030585 -0.000031797 -0.000202802 9 1 -0.000030585 -0.000031797 0.000202802 10 1 0.000011523 -0.000002143 -0.000018072 11 1 0.000020661 0.000015558 -0.000035418 12 1 0.000011523 -0.000002143 0.000018072 13 1 0.000004763 -0.000023027 -0.000057621 14 1 0.000005415 -0.000014146 0.000028438 15 1 0.000005415 -0.000014146 -0.000028438 16 1 0.000004763 -0.000023027 0.000057621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609448 RMS 0.000215067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396096 RMS 0.000070353 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03480 0.00248 0.00748 0.00752 0.01300 Eigenvalues --- 0.01467 0.02540 0.03180 0.03332 0.03679 Eigenvalues --- 0.03972 0.04143 0.04421 0.05164 0.05418 Eigenvalues --- 0.05523 0.05559 0.05566 0.05662 0.06191 Eigenvalues --- 0.06658 0.07242 0.07838 0.11013 0.11048 Eigenvalues --- 0.12423 0.13664 0.20321 0.37654 0.37749 Eigenvalues --- 0.38208 0.38332 0.38544 0.38598 0.38814 Eigenvalues --- 0.38876 0.38885 0.38923 0.40891 0.46160 Eigenvalues --- 0.46444 0.55119 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 0.59111 -0.53439 0.16254 -0.16254 0.15825 D17 D3 D39 D42 D4 1 -0.15825 -0.11567 0.11567 0.11206 -0.11206 RFO step: Lambda0=3.403724657D-08 Lambda=-4.10832328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539380 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00001923 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001496 ClnCor: largest displacement from symmetrization is 9.96D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00001 0.00000 0.00110 0.00110 2.63297 R2 4.19555 -0.00034 0.00000 -0.03125 -0.03125 4.16430 R3 2.05383 0.00001 0.00000 0.00032 0.00032 2.05416 R4 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R5 2.63182 -0.00009 0.00000 0.00123 0.00123 2.63305 R6 2.06180 -0.00001 0.00000 0.00009 0.00009 2.06189 R7 4.19838 -0.00040 0.00000 -0.03687 -0.03687 4.16150 R8 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R9 2.05362 0.00000 0.00000 0.00025 0.00025 2.05387 R10 2.63182 -0.00009 0.00000 0.00123 0.00123 2.63305 R11 2.05362 0.00000 0.00000 0.00025 0.00025 2.05387 R12 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R13 2.63187 0.00001 0.00000 0.00110 0.00110 2.63297 R14 2.06180 -0.00001 0.00000 0.00009 0.00009 2.06189 R15 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R16 2.05383 0.00001 0.00000 0.00032 0.00032 2.05416 A1 1.80232 0.00003 0.00000 0.00481 0.00482 1.80714 A2 2.09103 0.00000 0.00000 -0.00152 -0.00154 2.08949 A3 2.07771 -0.00002 0.00000 -0.00218 -0.00221 2.07550 A4 1.77728 0.00000 0.00000 0.00243 0.00243 1.77971 A5 1.57535 0.00000 0.00000 0.00459 0.00460 1.57995 A6 1.99921 -0.00001 0.00000 -0.00233 -0.00235 1.99686 A7 2.13628 -0.00006 0.00000 -0.00318 -0.00321 2.13307 A8 2.04546 0.00003 0.00000 -0.00065 -0.00069 2.04477 A9 2.04569 -0.00001 0.00000 -0.00118 -0.00122 2.04447 A10 1.80177 0.00005 0.00000 0.00590 0.00590 1.80768 A11 2.09096 0.00001 0.00000 -0.00145 -0.00147 2.08950 A12 2.07745 -0.00001 0.00000 -0.00180 -0.00184 2.07562 A13 1.77904 -0.00007 0.00000 -0.00047 -0.00047 1.77857 A14 1.57498 0.00000 0.00000 0.00542 0.00542 1.58040 A15 1.99911 -0.00001 0.00000 -0.00228 -0.00230 1.99681 A16 1.80177 0.00005 0.00000 0.00590 0.00590 1.80768 A17 1.57498 0.00000 0.00000 0.00542 0.00542 1.58040 A18 1.77904 -0.00007 0.00000 -0.00047 -0.00047 1.77857 A19 2.07745 -0.00001 0.00000 -0.00180 -0.00184 2.07562 A20 2.09096 0.00001 0.00000 -0.00145 -0.00147 2.08950 A21 1.99911 -0.00001 0.00000 -0.00228 -0.00230 1.99681 A22 2.13628 -0.00006 0.00000 -0.00318 -0.00321 2.13307 A23 2.04569 -0.00001 0.00000 -0.00118 -0.00122 2.04447 A24 2.04546 0.00003 0.00000 -0.00065 -0.00069 2.04477 A25 1.80232 0.00003 0.00000 0.00481 0.00482 1.80714 A26 1.57535 0.00000 0.00000 0.00459 0.00460 1.57995 A27 1.77728 0.00000 0.00000 0.00243 0.00243 1.77971 A28 2.07771 -0.00002 0.00000 -0.00218 -0.00221 2.07550 A29 2.09103 0.00000 0.00000 -0.00152 -0.00154 2.08949 A30 1.99921 -0.00001 0.00000 -0.00233 -0.00235 1.99686 D1 1.12832 -0.00006 0.00000 -0.00986 -0.00986 1.11847 D2 -1.65059 0.00007 0.00000 0.00602 0.00602 -1.64457 D3 3.08655 -0.00004 0.00000 -0.00412 -0.00412 3.08243 D4 0.30763 0.00010 0.00000 0.01176 0.01175 0.31939 D5 -0.57916 -0.00008 0.00000 -0.01747 -0.01746 -0.59663 D6 2.92511 0.00006 0.00000 -0.00160 -0.00159 2.92352 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00001 0.00000 0.00032 0.00031 -2.09393 D9 2.17873 0.00002 0.00000 0.00139 0.00139 2.18012 D10 -2.17873 -0.00002 0.00000 -0.00139 -0.00139 -2.18012 D11 2.01021 -0.00001 0.00000 -0.00107 -0.00108 2.00913 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 -0.00001 0.00000 -0.00032 -0.00031 2.09393 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01021 0.00001 0.00000 0.00107 0.00108 -2.00913 D16 -1.12805 0.00005 0.00000 0.00932 0.00932 -1.11874 D17 -3.08806 0.00009 0.00000 0.00640 0.00640 -3.08166 D18 0.57860 0.00009 0.00000 0.01867 0.01866 0.59726 D19 1.65082 -0.00007 0.00000 -0.00646 -0.00645 1.64436 D20 -0.30919 -0.00004 0.00000 -0.00938 -0.00937 -0.31856 D21 -2.92572 -0.00004 0.00000 0.00290 0.00290 -2.92282 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09380 0.00000 0.00000 0.00045 0.00047 2.09426 D24 -2.17919 -0.00001 0.00000 -0.00067 -0.00066 -2.17986 D25 2.17919 0.00001 0.00000 0.00067 0.00066 2.17986 D26 -2.01019 0.00001 0.00000 0.00112 0.00113 -2.00907 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09380 0.00000 0.00000 -0.00045 -0.00047 -2.09426 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01019 -0.00001 0.00000 -0.00112 -0.00113 2.00907 D31 1.12805 -0.00005 0.00000 -0.00932 -0.00932 1.11874 D32 -1.65082 0.00007 0.00000 0.00646 0.00645 -1.64436 D33 -0.57860 -0.00009 0.00000 -0.01867 -0.01866 -0.59726 D34 2.92572 0.00004 0.00000 -0.00290 -0.00290 2.92282 D35 3.08806 -0.00009 0.00000 -0.00640 -0.00640 3.08166 D36 0.30919 0.00004 0.00000 0.00938 0.00937 0.31856 D37 -1.12832 0.00006 0.00000 0.00986 0.00986 -1.11847 D38 0.57916 0.00008 0.00000 0.01747 0.01746 0.59663 D39 -3.08655 0.00004 0.00000 0.00412 0.00412 -3.08243 D40 1.65059 -0.00007 0.00000 -0.00602 -0.00602 1.64457 D41 -2.92511 -0.00006 0.00000 0.00160 0.00159 -2.92352 D42 -0.30763 -0.00010 0.00000 -0.01176 -0.01175 -0.31939 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.019328 0.001800 NO RMS Displacement 0.005395 0.001200 NO Predicted change in Energy=-2.063030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176533 1.220011 1.101827 2 6 0 -0.412063 0.000001 1.428064 3 6 0 0.176680 -1.219792 1.101087 4 6 0 0.176680 -1.219792 -1.101087 5 6 0 -0.412063 0.000001 -1.428064 6 6 0 0.176533 1.220011 -1.101827 7 1 0 -0.344405 2.147048 1.327270 8 1 0 -1.487169 -0.000275 1.614239 9 1 0 -1.487169 -0.000275 -1.614239 10 1 0 1.260419 1.299958 -1.111774 11 1 0 -0.344405 2.147048 -1.327270 12 1 0 1.260419 1.299958 1.111774 13 1 0 -0.344469 -2.146994 1.325315 14 1 0 1.260534 -1.299914 1.111529 15 1 0 1.260534 -1.299914 -1.111529 16 1 0 -0.344469 -2.146994 -1.325315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393305 0.000000 3 C 2.439802 1.393351 0.000000 4 C 3.287167 2.868992 2.202174 0.000000 5 C 2.869707 2.856128 2.868992 1.393351 0.000000 6 C 2.203655 2.869707 3.287167 2.439802 1.393305 7 H 1.087014 2.150477 3.414425 4.183785 3.493745 8 H 2.125928 1.091107 2.125780 3.410075 3.226680 9 H 3.410868 3.226680 3.410075 2.125780 1.091107 10 H 2.466015 3.307243 3.524256 2.742945 2.141757 11 H 2.651658 3.493745 4.183785 3.414425 2.150477 12 H 1.086876 2.141757 2.742945 3.524256 3.307243 13 H 3.414398 2.150515 1.087005 2.649288 3.492171 14 H 2.743205 2.141857 1.086862 2.465122 3.307097 15 H 3.524773 3.307097 2.465122 1.086862 2.141857 16 H 4.183203 3.492171 2.649288 1.087005 2.150515 6 7 8 9 10 6 C 0.000000 7 H 2.651658 0.000000 8 H 3.410868 2.449339 0.000000 9 H 2.125928 3.816987 3.228479 0.000000 10 H 1.086876 3.040058 4.083013 3.080961 0.000000 11 H 1.087014 2.654540 3.816987 2.449339 1.827419 12 H 2.466015 1.827419 3.080961 4.083013 2.223547 13 H 4.183203 4.294043 2.449009 3.815121 4.516254 14 H 3.524773 3.808401 3.080852 4.082737 3.420878 15 H 2.743205 4.517202 4.082737 3.080852 2.599872 16 H 3.414398 5.047278 3.815121 2.449009 3.808248 11 12 13 14 15 11 H 0.000000 12 H 3.040058 0.000000 13 H 5.047278 3.808248 0.000000 14 H 4.517202 2.599872 1.827371 0.000000 15 H 3.808401 3.420878 3.038386 2.223058 0.000000 16 H 4.294043 4.516254 2.650631 3.038386 1.827371 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370787 -1.175633 1.101827 2 6 0 0.370787 0.178941 1.428064 3 6 0 -0.689501 1.021736 1.101087 4 6 0 -0.689501 1.021736 -1.101087 5 6 0 0.370787 0.178941 -1.428064 6 6 0 0.370787 -1.175633 -1.101827 7 1 0 1.242795 -1.784218 1.327270 8 1 0 1.338972 0.646350 1.614239 9 1 0 1.338972 0.646350 -1.614239 10 1 0 -0.570687 -1.718614 -1.111774 11 1 0 1.242795 -1.784218 -1.327270 12 1 0 -0.570687 -1.718614 1.111774 13 1 0 -0.623016 2.083282 1.325315 14 1 0 -1.700500 0.622937 1.111529 15 1 0 -1.700500 0.622937 -1.111529 16 1 0 -0.623016 2.083282 -1.325315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435160 3.5738256 2.2833624 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2331817181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900467 0.000000 0.000000 -0.434924 Ang= -51.56 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078595 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007971 0.000017365 0.000022081 2 6 -0.000044481 0.000057495 0.000101814 3 6 0.000025543 -0.000136319 -0.000028177 4 6 0.000025543 -0.000136319 0.000028177 5 6 -0.000044481 0.000057495 -0.000101814 6 6 0.000007971 0.000017365 -0.000022081 7 1 0.000013283 -0.000004271 0.000009428 8 1 -0.000008512 0.000037261 -0.000025247 9 1 -0.000008512 0.000037261 0.000025247 10 1 -0.000009116 0.000007417 -0.000040996 11 1 0.000013283 -0.000004271 -0.000009428 12 1 -0.000009116 0.000007417 0.000040996 13 1 0.000017084 0.000012317 0.000071656 14 1 -0.000001772 0.000008735 0.000019882 15 1 -0.000001772 0.000008735 -0.000019882 16 1 0.000017084 0.000012317 -0.000071656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136319 RMS 0.000044152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135267 RMS 0.000031194 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03772 0.00248 0.00748 0.00781 0.01300 Eigenvalues --- 0.01875 0.02540 0.03163 0.03332 0.03629 Eigenvalues --- 0.03972 0.04143 0.04421 0.05155 0.05390 Eigenvalues --- 0.05418 0.05566 0.05662 0.05912 0.06199 Eigenvalues --- 0.06433 0.07246 0.07815 0.11014 0.11050 Eigenvalues --- 0.12452 0.13664 0.21099 0.37589 0.37750 Eigenvalues --- 0.38208 0.38332 0.38510 0.38596 0.38814 Eigenvalues --- 0.38878 0.38885 0.38936 0.40906 0.46162 Eigenvalues --- 0.46445 0.55295 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.59997 0.52966 -0.15789 0.15789 -0.15284 D17 D3 D39 D42 D4 1 0.15284 0.11698 -0.11698 -0.11247 0.11247 RFO step: Lambda0=2.033171934D-08 Lambda=-1.01210893D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081454 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00002 0.00000 0.00003 0.00003 2.63299 R2 4.16430 0.00009 0.00000 0.00213 0.00213 4.16644 R3 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R4 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R5 2.63305 0.00014 0.00000 0.00004 0.00004 2.63309 R6 2.06189 0.00000 0.00000 0.00003 0.00003 2.06193 R7 4.16150 0.00013 0.00000 0.00415 0.00415 4.16565 R8 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R9 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R10 2.63305 0.00014 0.00000 0.00004 0.00004 2.63309 R11 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R12 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R13 2.63297 0.00002 0.00000 0.00003 0.00003 2.63299 R14 2.06189 0.00000 0.00000 0.00003 0.00003 2.06193 R15 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R16 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 A1 1.80714 0.00001 0.00000 -0.00020 -0.00020 1.80693 A2 2.08949 0.00000 0.00000 -0.00007 -0.00007 2.08942 A3 2.07550 -0.00001 0.00000 0.00010 0.00010 2.07560 A4 1.77971 0.00000 0.00000 -0.00004 -0.00004 1.77967 A5 1.57995 0.00002 0.00000 0.00028 0.00028 1.58023 A6 1.99686 -0.00001 0.00000 -0.00004 -0.00004 1.99682 A7 2.13307 0.00000 0.00000 0.00042 0.00042 2.13348 A8 2.04477 -0.00003 0.00000 -0.00027 -0.00027 2.04450 A9 2.04447 0.00003 0.00000 0.00006 0.00006 2.04453 A10 1.80768 -0.00001 0.00000 -0.00060 -0.00060 1.80708 A11 2.08950 -0.00001 0.00000 -0.00010 -0.00010 2.08940 A12 2.07562 -0.00001 0.00000 -0.00004 -0.00004 2.07558 A13 1.77857 0.00005 0.00000 0.00092 0.00092 1.77949 A14 1.58040 0.00002 0.00000 -0.00009 -0.00009 1.58031 A15 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A16 1.80768 -0.00001 0.00000 -0.00060 -0.00060 1.80708 A17 1.58040 0.00002 0.00000 -0.00009 -0.00009 1.58031 A18 1.77857 0.00005 0.00000 0.00092 0.00092 1.77949 A19 2.07562 -0.00001 0.00000 -0.00004 -0.00004 2.07558 A20 2.08950 -0.00001 0.00000 -0.00010 -0.00010 2.08940 A21 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A22 2.13307 0.00000 0.00000 0.00042 0.00042 2.13348 A23 2.04447 0.00003 0.00000 0.00006 0.00006 2.04453 A24 2.04477 -0.00003 0.00000 -0.00027 -0.00027 2.04450 A25 1.80714 0.00001 0.00000 -0.00020 -0.00020 1.80693 A26 1.57995 0.00002 0.00000 0.00028 0.00028 1.58023 A27 1.77971 0.00000 0.00000 -0.00004 -0.00004 1.77967 A28 2.07550 -0.00001 0.00000 0.00010 0.00010 2.07560 A29 2.08949 0.00000 0.00000 -0.00007 -0.00007 2.08942 A30 1.99686 -0.00001 0.00000 -0.00004 -0.00004 1.99682 D1 1.11847 0.00001 0.00000 0.00071 0.00071 1.11918 D2 -1.64457 0.00001 0.00000 0.00009 0.00009 -1.64449 D3 3.08243 0.00001 0.00000 0.00049 0.00049 3.08292 D4 0.31939 0.00001 0.00000 -0.00014 -0.00014 0.31925 D5 -0.59663 -0.00003 0.00000 0.00046 0.00046 -0.59617 D6 2.92352 -0.00003 0.00000 -0.00016 -0.00016 2.92335 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09393 0.00000 0.00000 -0.00015 -0.00015 -2.09409 D9 2.18012 0.00000 0.00000 -0.00018 -0.00018 2.17994 D10 -2.18012 0.00000 0.00000 0.00018 0.00018 -2.17994 D11 2.00913 0.00000 0.00000 0.00003 0.00003 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09393 0.00000 0.00000 0.00015 0.00015 2.09409 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00913 0.00000 0.00000 -0.00003 -0.00003 -2.00916 D16 -1.11874 0.00000 0.00000 -0.00052 -0.00052 -1.11925 D17 -3.08166 -0.00004 0.00000 -0.00120 -0.00120 -3.08285 D18 0.59726 0.00001 0.00000 -0.00099 -0.00099 0.59627 D19 1.64436 -0.00001 0.00000 0.00004 0.00004 1.64441 D20 -0.31856 -0.00005 0.00000 -0.00064 -0.00064 -0.31919 D21 -2.92282 0.00000 0.00000 -0.00044 -0.00044 -2.92326 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09426 -0.00001 0.00000 -0.00016 -0.00016 2.09411 D24 -2.17986 0.00000 0.00000 -0.00005 -0.00005 -2.17990 D25 2.17986 0.00000 0.00000 0.00005 0.00005 2.17990 D26 -2.00907 -0.00001 0.00000 -0.00011 -0.00011 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09426 0.00001 0.00000 0.00016 0.00016 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00907 0.00001 0.00000 0.00011 0.00011 2.00918 D31 1.11874 0.00000 0.00000 0.00052 0.00052 1.11925 D32 -1.64436 0.00001 0.00000 -0.00004 -0.00004 -1.64441 D33 -0.59726 -0.00001 0.00000 0.00099 0.00099 -0.59627 D34 2.92282 0.00000 0.00000 0.00044 0.00044 2.92326 D35 3.08166 0.00004 0.00000 0.00120 0.00120 3.08285 D36 0.31856 0.00005 0.00000 0.00064 0.00064 0.31919 D37 -1.11847 -0.00001 0.00000 -0.00071 -0.00071 -1.11918 D38 0.59663 0.00003 0.00000 -0.00046 -0.00046 0.59617 D39 -3.08243 -0.00001 0.00000 -0.00049 -0.00049 -3.08292 D40 1.64457 -0.00001 0.00000 -0.00009 -0.00009 1.64449 D41 -2.92352 0.00003 0.00000 0.00016 0.00016 -2.92335 D42 -0.31939 -0.00001 0.00000 0.00014 0.00014 -0.31925 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003922 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-4.958884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176582 1.220069 1.102392 2 6 0 -0.412056 -0.000008 1.428357 3 6 0 0.176679 -1.220043 1.102184 4 6 0 0.176679 -1.220043 -1.102184 5 6 0 -0.412056 -0.000008 -1.428357 6 6 0 0.176582 1.220069 -1.102392 7 1 0 -0.344512 2.147013 1.327794 8 1 0 -1.487219 -0.000037 1.614309 9 1 0 -1.487219 -0.000037 -1.614309 10 1 0 1.260443 1.300173 -1.112647 11 1 0 -0.344512 2.147013 -1.327794 12 1 0 1.260443 1.300173 1.112647 13 1 0 -0.344399 -2.147040 1.327391 14 1 0 1.260542 -1.300084 1.112525 15 1 0 1.260542 -1.300084 -1.112525 16 1 0 -0.344399 -2.147040 -1.327391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393319 0.000000 3 C 2.440112 1.393371 0.000000 4 C 3.288511 2.870319 2.204368 0.000000 5 C 2.870501 2.856715 2.870319 1.393371 0.000000 6 C 2.204784 2.870501 3.288511 2.440112 1.393319 7 H 1.087000 2.150437 3.414617 4.184914 3.494372 8 H 2.125783 1.091125 2.125851 3.411203 3.227041 9 H 3.411357 3.227041 3.411203 2.125851 1.091125 10 H 2.467300 3.308236 3.525835 2.743382 2.141821 11 H 2.652653 3.494372 4.184914 3.414617 2.150437 12 H 1.086865 2.141821 2.743382 3.525835 3.308236 13 H 3.414597 2.150469 1.086998 2.652109 3.494062 14 H 2.743400 2.141853 1.086864 2.467003 3.308151 15 H 3.525904 3.308151 2.467003 1.086864 2.141853 16 H 4.184817 3.494062 2.652109 1.086998 2.150469 6 7 8 9 10 6 C 0.000000 7 H 2.652653 0.000000 8 H 3.411357 2.449019 0.000000 9 H 2.125783 3.817273 3.228617 0.000000 10 H 1.086865 3.041178 4.083684 3.080886 0.000000 11 H 1.087000 2.655587 3.817273 2.449019 1.827377 12 H 2.467300 1.827377 3.080886 4.083684 2.225293 13 H 4.184817 4.294054 2.449078 3.816970 4.518028 14 H 3.525904 3.808545 3.080925 4.083618 3.422386 15 H 2.743400 4.518167 4.083618 3.080925 2.600257 16 H 3.414597 5.048654 3.816970 2.449078 3.808531 11 12 13 14 15 11 H 0.000000 12 H 3.041178 0.000000 13 H 5.048654 3.808531 0.000000 14 H 4.518167 2.600257 1.827386 0.000000 15 H 3.808545 3.422386 3.040783 2.225050 0.000000 16 H 4.294054 4.518028 2.654782 3.040783 1.827386 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176975 -1.220056 1.102392 2 6 0 0.411712 -0.000002 1.428357 3 6 0 -0.176975 1.220056 1.102184 4 6 0 -0.176975 1.220056 -1.102184 5 6 0 0.411712 -0.000002 -1.428357 6 6 0 -0.176975 -1.220056 -1.102392 7 1 0 0.344082 -2.147021 1.327794 8 1 0 1.486875 -0.000016 1.614309 9 1 0 1.486875 -0.000016 -1.614309 10 1 0 -1.260838 -1.300117 -1.112647 11 1 0 0.344082 -2.147021 -1.327794 12 1 0 -1.260838 -1.300117 1.112647 13 1 0 0.344140 2.147032 1.327391 14 1 0 -1.260835 1.300140 1.112525 15 1 0 -1.260835 1.300140 -1.112525 16 1 0 0.344140 2.147032 -1.327391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426924 3.5705040 2.2818055 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1864586108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974843 0.000000 0.000000 0.222893 Ang= 25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092715 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000039 -0.000009997 0.000108136 2 6 0.000012340 0.000011391 -0.000093228 3 6 -0.000004847 0.000003192 0.000055326 4 6 -0.000004847 0.000003192 -0.000055326 5 6 0.000012340 0.000011391 0.000093228 6 6 0.000000039 -0.000009997 -0.000108136 7 1 -0.000003462 -0.000003543 -0.000003282 8 1 0.000002901 -0.000003152 0.000027778 9 1 0.000002901 -0.000003152 -0.000027778 10 1 -0.000003531 -0.000000360 0.000005697 11 1 -0.000003462 -0.000003543 0.000003282 12 1 -0.000003531 -0.000000360 -0.000005697 13 1 0.000000614 0.000002921 0.000010010 14 1 -0.000004055 -0.000000452 0.000007511 15 1 -0.000004055 -0.000000452 -0.000007511 16 1 0.000000614 0.000002921 -0.000010010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108136 RMS 0.000032219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061071 RMS 0.000011787 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02964 -0.00429 0.00248 0.00748 0.01300 Eigenvalues --- 0.01785 0.02540 0.03183 0.03332 0.03627 Eigenvalues --- 0.03972 0.04143 0.04421 0.04717 0.05287 Eigenvalues --- 0.05418 0.05566 0.05662 0.05729 0.06180 Eigenvalues --- 0.06413 0.07248 0.07698 0.11013 0.11050 Eigenvalues --- 0.12479 0.13664 0.21999 0.37576 0.37750 Eigenvalues --- 0.38208 0.38332 0.38483 0.38597 0.38814 Eigenvalues --- 0.38879 0.38885 0.38965 0.40922 0.46162 Eigenvalues --- 0.46445 0.55711 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.60643 0.51486 -0.18840 0.18840 -0.15768 D17 A16 A10 D3 D39 1 0.15768 -0.12056 -0.12056 0.11265 -0.11265 RFO step: Lambda0=1.359552579D-08 Lambda=-4.29439959D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03233052 RMS(Int)= 0.00071162 Iteration 2 RMS(Cart)= 0.00069227 RMS(Int)= 0.00046033 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00046033 ClnCor: largest displacement from symmetrization is 1.62D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 0.00000 -0.01011 -0.01011 2.62288 R2 4.16644 0.00006 0.00000 0.19909 0.19907 4.36551 R3 2.05413 0.00000 0.00000 -0.00203 -0.00203 2.05210 R4 2.05388 0.00000 0.00000 -0.00197 -0.00197 2.05191 R5 2.63309 -0.00001 0.00000 -0.00743 -0.00742 2.62567 R6 2.06193 0.00000 0.00000 -0.00062 -0.00062 2.06130 R7 4.16565 0.00005 0.00000 0.19951 0.19952 4.36518 R8 2.05413 0.00000 0.00000 -0.00168 -0.00168 2.05245 R9 2.05388 0.00000 0.00000 -0.00166 -0.00166 2.05221 R10 2.63309 -0.00001 0.00000 -0.00743 -0.00742 2.62567 R11 2.05388 0.00000 0.00000 -0.00166 -0.00166 2.05221 R12 2.05413 0.00000 0.00000 -0.00168 -0.00168 2.05245 R13 2.63299 -0.00002 0.00000 -0.01011 -0.01011 2.62288 R14 2.06193 0.00000 0.00000 -0.00062 -0.00062 2.06130 R15 2.05388 0.00000 0.00000 -0.00197 -0.00197 2.05191 R16 2.05413 0.00000 0.00000 -0.00203 -0.00203 2.05210 A1 1.80693 -0.00001 0.00000 -0.02998 -0.02960 1.77733 A2 2.08942 0.00000 0.00000 0.00835 0.00753 2.09695 A3 2.07560 0.00000 0.00000 0.01480 0.01367 2.08927 A4 1.77967 0.00000 0.00000 -0.00943 -0.00951 1.77016 A5 1.58023 0.00000 0.00000 -0.02839 -0.02824 1.55199 A6 1.99682 0.00000 0.00000 0.01226 0.01155 2.00837 A7 2.13348 0.00003 0.00000 0.02195 0.02088 2.15436 A8 2.04450 -0.00001 0.00000 0.00368 0.00237 2.04687 A9 2.04453 -0.00001 0.00000 0.00366 0.00235 2.04688 A10 1.80708 -0.00001 0.00000 -0.03030 -0.02990 1.77718 A11 2.08940 0.00000 0.00000 0.00631 0.00595 2.09535 A12 2.07558 0.00000 0.00000 0.00986 0.00888 2.08446 A13 1.77949 0.00001 0.00000 0.00651 0.00641 1.78590 A14 1.58031 0.00001 0.00000 -0.02799 -0.02801 1.55230 A15 1.99684 0.00000 0.00000 0.01090 0.01065 2.00749 A16 1.80708 -0.00001 0.00000 -0.03030 -0.02990 1.77718 A17 1.58031 0.00001 0.00000 -0.02799 -0.02801 1.55230 A18 1.77949 0.00001 0.00000 0.00651 0.00641 1.78590 A19 2.07558 0.00000 0.00000 0.00986 0.00888 2.08446 A20 2.08940 0.00000 0.00000 0.00631 0.00595 2.09535 A21 1.99684 0.00000 0.00000 0.01090 0.01065 2.00749 A22 2.13348 0.00003 0.00000 0.02195 0.02088 2.15436 A23 2.04453 -0.00001 0.00000 0.00366 0.00235 2.04688 A24 2.04450 -0.00001 0.00000 0.00368 0.00237 2.04687 A25 1.80693 -0.00001 0.00000 -0.02998 -0.02960 1.77733 A26 1.58023 0.00000 0.00000 -0.02839 -0.02824 1.55199 A27 1.77967 0.00000 0.00000 -0.00943 -0.00951 1.77016 A28 2.07560 0.00000 0.00000 0.01480 0.01367 2.08927 A29 2.08942 0.00000 0.00000 0.00835 0.00753 2.09695 A30 1.99682 0.00000 0.00000 0.01226 0.01155 2.00837 D1 1.11918 0.00001 0.00000 0.05174 0.05182 1.17100 D2 -1.64449 -0.00001 0.00000 -0.03640 -0.03650 -1.68099 D3 3.08292 0.00000 0.00000 0.02255 0.02252 3.10543 D4 0.31925 -0.00001 0.00000 -0.06559 -0.06580 0.25345 D5 -0.59617 0.00001 0.00000 0.09846 0.09879 -0.49738 D6 2.92335 0.00000 0.00000 0.01031 0.01047 2.93383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09409 0.00000 0.00000 -0.00285 -0.00316 -2.09724 D9 2.17994 0.00000 0.00000 -0.00764 -0.00772 2.17223 D10 -2.17994 0.00000 0.00000 0.00764 0.00772 -2.17223 D11 2.00916 0.00000 0.00000 0.00479 0.00456 2.01372 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09409 0.00000 0.00000 0.00285 0.00316 2.09724 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00916 0.00000 0.00000 -0.00479 -0.00456 -2.01372 D16 -1.11925 -0.00001 0.00000 -0.05158 -0.05167 -1.17092 D17 -3.08285 -0.00001 0.00000 -0.04114 -0.04120 -3.12406 D18 0.59627 -0.00001 0.00000 -0.09961 -0.09982 0.49645 D19 1.64441 0.00001 0.00000 0.03657 0.03666 1.68106 D20 -0.31919 0.00000 0.00000 0.04701 0.04712 -0.27207 D21 -2.92326 0.00001 0.00000 -0.01146 -0.01149 -2.93475 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09411 0.00000 0.00000 -0.00223 -0.00174 2.09236 D24 -2.17990 0.00000 0.00000 0.00302 0.00321 -2.17669 D25 2.17990 0.00000 0.00000 -0.00302 -0.00321 2.17669 D26 -2.00918 0.00000 0.00000 -0.00525 -0.00496 -2.01414 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09411 0.00000 0.00000 0.00223 0.00174 -2.09236 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00918 0.00000 0.00000 0.00525 0.00496 2.01414 D31 1.11925 0.00001 0.00000 0.05158 0.05167 1.17092 D32 -1.64441 -0.00001 0.00000 -0.03657 -0.03666 -1.68106 D33 -0.59627 0.00001 0.00000 0.09961 0.09982 -0.49645 D34 2.92326 -0.00001 0.00000 0.01146 0.01149 2.93475 D35 3.08285 0.00001 0.00000 0.04114 0.04120 3.12406 D36 0.31919 0.00000 0.00000 -0.04701 -0.04712 0.27207 D37 -1.11918 -0.00001 0.00000 -0.05175 -0.05182 -1.17100 D38 0.59617 -0.00001 0.00000 -0.09846 -0.09879 0.49738 D39 -3.08292 0.00000 0.00000 -0.02255 -0.02252 -3.10543 D40 1.64449 0.00001 0.00000 0.03640 0.03650 1.68099 D41 -2.92335 0.00000 0.00000 -0.01031 -0.01047 -2.93383 D42 -0.31925 0.00001 0.00000 0.06559 0.06580 -0.25345 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.112274 0.001800 NO RMS Displacement 0.032589 0.001200 NO Predicted change in Energy=-3.824711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179030 1.221899 1.155065 2 6 0 -0.415023 0.000204 1.439698 3 6 0 0.177356 -1.223958 1.154976 4 6 0 0.177356 -1.223958 -1.154976 5 6 0 -0.415023 0.000204 -1.439698 6 6 0 0.179030 1.221899 -1.155065 7 1 0 -0.346878 2.147320 1.370125 8 1 0 -1.486022 0.001238 1.646562 9 1 0 -1.486022 0.001238 -1.646562 10 1 0 1.261703 1.302005 -1.134646 11 1 0 -0.346878 2.147320 -1.370125 12 1 0 1.261703 1.302005 1.134646 13 1 0 -0.344535 -2.147816 1.386804 14 1 0 1.260429 -1.300849 1.134893 15 1 0 1.260429 -1.300849 -1.134893 16 1 0 -0.344535 -2.147816 -1.386804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387967 0.000000 3 C 2.445857 1.389444 0.000000 4 C 3.364298 2.929475 2.309952 0.000000 5 C 2.928862 2.879397 2.929475 1.389444 0.000000 6 C 2.310129 2.928862 3.364298 2.445857 1.387967 7 H 1.085926 2.149323 3.418571 4.244582 3.536928 8 H 2.122258 1.090794 2.123579 3.480883 3.266809 9 H 3.480161 3.266809 3.480883 2.123579 1.090794 10 H 2.534043 3.336667 3.577522 2.748947 2.144563 11 H 2.740359 3.536928 4.244582 3.418571 2.149323 12 H 1.085824 2.144563 2.748947 3.577522 3.336667 13 H 3.418011 2.149828 1.086107 2.754366 3.550786 14 H 2.744829 2.143079 1.085984 2.534257 3.335926 15 H 3.574575 3.335926 2.534257 1.085984 2.143079 16 H 4.253257 3.550786 2.754366 1.086107 2.149828 6 7 8 9 10 6 C 0.000000 7 H 2.740359 0.000000 8 H 3.480161 2.445349 0.000000 9 H 2.122258 3.873463 3.293123 0.000000 10 H 1.085824 3.094507 4.120328 3.082863 0.000000 11 H 1.085926 2.740251 3.873463 2.445349 1.832359 12 H 2.534043 1.832359 3.082863 4.120328 2.269293 13 H 4.253257 4.295169 2.447223 3.888796 4.564973 14 H 3.574575 3.811645 3.082244 4.120063 3.453355 15 H 2.744829 4.555044 4.120063 3.082244 2.602854 16 H 3.418011 5.103808 3.888796 2.447223 3.813771 11 12 13 14 15 11 H 0.000000 12 H 3.094507 0.000000 13 H 5.103808 3.813771 0.000000 14 H 4.555044 2.602854 1.832136 0.000000 15 H 3.811645 3.453355 3.106802 2.269787 0.000000 16 H 4.295169 4.564973 2.773608 3.106802 1.832136 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693850 -1.022132 1.155065 2 6 0 0.373039 -0.181189 1.439698 3 6 0 0.373039 1.178770 1.154976 4 6 0 0.373039 1.178770 -1.154976 5 6 0 0.373039 -0.181189 -1.439698 6 6 0 -0.693850 -1.022132 -1.155065 7 1 0 -0.623556 -2.084225 1.370125 8 1 0 1.336645 -0.648632 1.646562 9 1 0 1.336645 -0.648632 -1.646562 10 1 0 -1.703307 -0.622642 -1.134646 11 1 0 -0.623556 -2.084225 -1.370125 12 1 0 -1.703307 -0.622642 1.134646 13 1 0 1.245238 1.783049 1.386804 14 1 0 -0.568393 1.719755 1.134893 15 1 0 -0.568393 1.719755 -1.134893 16 1 0 1.245238 1.783049 -1.386804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252817 3.3896911 2.2039662 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0688942756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.10D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974683 0.000000 0.000000 0.223593 Ang= 25.84 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542336852 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000145637 0.000693162 -0.003398133 2 6 -0.000474785 -0.000459292 0.002998097 3 6 0.000333261 0.000032354 -0.002982790 4 6 0.000333261 0.000032354 0.002982790 5 6 -0.000474785 -0.000459292 -0.002998097 6 6 0.000145637 0.000693162 0.003398133 7 1 -0.000052926 0.000272667 -0.000056207 8 1 -0.000306311 -0.000028463 -0.000917519 9 1 -0.000306311 -0.000028463 0.000917519 10 1 0.000275308 -0.000122764 0.000149042 11 1 -0.000052926 0.000272667 0.000056207 12 1 0.000275308 -0.000122764 -0.000149042 13 1 -0.000171080 -0.000289548 -0.000767168 14 1 0.000250896 -0.000098115 -0.000150849 15 1 0.000250896 -0.000098115 0.000150849 16 1 -0.000171080 -0.000289548 0.000767168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398133 RMS 0.001162073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036945 RMS 0.000539137 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02830 0.00248 0.00748 0.00751 0.01300 Eigenvalues --- 0.01610 0.02537 0.03165 0.03331 0.03819 Eigenvalues --- 0.03968 0.04140 0.04419 0.04919 0.05336 Eigenvalues --- 0.05417 0.05564 0.05659 0.05731 0.06186 Eigenvalues --- 0.06239 0.07240 0.07708 0.10999 0.11020 Eigenvalues --- 0.12428 0.13631 0.21944 0.37541 0.37749 Eigenvalues --- 0.38208 0.38331 0.38473 0.38597 0.38814 Eigenvalues --- 0.38880 0.38885 0.38964 0.40944 0.46145 Eigenvalues --- 0.46439 0.55822 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.59039 0.56616 -0.13618 0.13618 -0.12676 D17 A10 A16 D39 D3 1 0.12676 -0.11593 -0.11593 -0.11274 0.11274 RFO step: Lambda0=3.240813646D-07 Lambda=-1.25077141D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02871174 RMS(Int)= 0.00055009 Iteration 2 RMS(Cart)= 0.00046395 RMS(Int)= 0.00031560 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00031560 ClnCor: largest displacement from symmetrization is 1.69D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62288 0.00115 0.00000 0.00898 0.00897 2.63185 R2 4.36551 -0.00239 0.00000 -0.17012 -0.17014 4.19537 R3 2.05210 0.00025 0.00000 0.00179 0.00179 2.05389 R4 2.05191 0.00027 0.00000 0.00173 0.00173 2.05364 R5 2.62567 0.00066 0.00000 0.00634 0.00634 2.63201 R6 2.06130 0.00013 0.00000 0.00051 0.00051 2.06181 R7 4.36518 -0.00304 0.00000 -0.17072 -0.17071 4.19447 R8 2.05245 0.00017 0.00000 0.00145 0.00145 2.05390 R9 2.05221 0.00026 0.00000 0.00146 0.00146 2.05367 R10 2.62567 0.00066 0.00000 0.00634 0.00634 2.63201 R11 2.05221 0.00026 0.00000 0.00146 0.00146 2.05367 R12 2.05245 0.00017 0.00000 0.00145 0.00145 2.05390 R13 2.62288 0.00115 0.00000 0.00898 0.00897 2.63185 R14 2.06130 0.00013 0.00000 0.00051 0.00051 2.06181 R15 2.05191 0.00027 0.00000 0.00173 0.00173 2.05364 R16 2.05210 0.00025 0.00000 0.00179 0.00179 2.05389 A1 1.77733 0.00020 0.00000 0.02445 0.02473 1.80207 A2 2.09695 0.00010 0.00000 -0.00508 -0.00562 2.09134 A3 2.08927 -0.00011 0.00000 -0.01092 -0.01167 2.07760 A4 1.77016 -0.00021 0.00000 0.00707 0.00698 1.77714 A5 1.55199 -0.00009 0.00000 0.02289 0.02297 1.57496 A6 2.00837 0.00003 0.00000 -0.00851 -0.00897 1.99940 A7 2.15436 -0.00082 0.00000 -0.01800 -0.01871 2.13565 A8 2.04687 0.00033 0.00000 -0.00026 -0.00119 2.04567 A9 2.04688 0.00033 0.00000 -0.00027 -0.00120 2.04568 A10 1.77718 0.00037 0.00000 0.02475 0.02505 1.80223 A11 2.09535 0.00018 0.00000 -0.00394 -0.00414 2.09121 A12 2.08446 0.00004 0.00000 -0.00644 -0.00709 2.07737 A13 1.78590 -0.00074 0.00000 -0.00784 -0.00793 1.77797 A14 1.55230 -0.00012 0.00000 0.02287 0.02284 1.57514 A15 2.00749 -0.00001 0.00000 -0.00822 -0.00834 1.99916 A16 1.77718 0.00037 0.00000 0.02475 0.02505 1.80223 A17 1.55230 -0.00012 0.00000 0.02287 0.02284 1.57514 A18 1.78590 -0.00074 0.00000 -0.00784 -0.00793 1.77797 A19 2.08446 0.00004 0.00000 -0.00644 -0.00709 2.07737 A20 2.09535 0.00018 0.00000 -0.00394 -0.00414 2.09121 A21 2.00749 -0.00001 0.00000 -0.00822 -0.00834 1.99916 A22 2.15436 -0.00082 0.00000 -0.01800 -0.01871 2.13565 A23 2.04688 0.00033 0.00000 -0.00027 -0.00120 2.04568 A24 2.04687 0.00033 0.00000 -0.00026 -0.00119 2.04567 A25 1.77733 0.00020 0.00000 0.02445 0.02473 1.80207 A26 1.55199 -0.00009 0.00000 0.02289 0.02297 1.57496 A27 1.77016 -0.00021 0.00000 0.00707 0.00698 1.77714 A28 2.08927 -0.00011 0.00000 -0.01092 -0.01167 2.07760 A29 2.09695 0.00010 0.00000 -0.00508 -0.00562 2.09134 A30 2.00837 0.00003 0.00000 -0.00851 -0.00897 1.99940 D1 1.17100 -0.00022 0.00000 -0.04278 -0.04272 1.12828 D2 -1.68099 0.00039 0.00000 0.03177 0.03169 -1.64930 D3 3.10543 -0.00029 0.00000 -0.01914 -0.01914 3.08629 D4 0.25345 0.00032 0.00000 0.05542 0.05526 0.30871 D5 -0.49738 -0.00021 0.00000 -0.08144 -0.08119 -0.57857 D6 2.93383 0.00040 0.00000 -0.00689 -0.00679 2.92704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09724 0.00011 0.00000 0.00347 0.00326 -2.09399 D9 2.17223 0.00011 0.00000 0.00673 0.00668 2.17891 D10 -2.17223 -0.00011 0.00000 -0.00673 -0.00668 -2.17891 D11 2.01372 0.00000 0.00000 -0.00326 -0.00343 2.01029 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09724 -0.00011 0.00000 -0.00347 -0.00326 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01372 0.00000 0.00000 0.00326 0.00343 -2.01029 D16 -1.17092 0.00014 0.00000 0.04264 0.04256 -1.12836 D17 -3.12406 0.00072 0.00000 0.03666 0.03658 -3.08747 D18 0.49645 0.00023 0.00000 0.08242 0.08227 0.57872 D19 1.68106 -0.00047 0.00000 -0.03192 -0.03184 1.64922 D20 -0.27207 0.00011 0.00000 -0.03789 -0.03782 -0.30990 D21 -2.93475 -0.00038 0.00000 0.00786 0.00787 -2.92689 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09236 0.00005 0.00000 0.00111 0.00146 2.09382 D24 -2.17669 -0.00005 0.00000 -0.00265 -0.00251 -2.17919 D25 2.17669 0.00005 0.00000 0.00265 0.00251 2.17919 D26 -2.01414 0.00010 0.00000 0.00376 0.00397 -2.01017 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09236 -0.00005 0.00000 -0.00111 -0.00146 -2.09382 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01414 -0.00010 0.00000 -0.00376 -0.00397 2.01017 D31 1.17092 -0.00014 0.00000 -0.04264 -0.04256 1.12836 D32 -1.68106 0.00047 0.00000 0.03192 0.03184 -1.64922 D33 -0.49645 -0.00023 0.00000 -0.08242 -0.08227 -0.57872 D34 2.93475 0.00038 0.00000 -0.00786 -0.00787 2.92689 D35 3.12406 -0.00072 0.00000 -0.03666 -0.03658 3.08747 D36 0.27207 -0.00011 0.00000 0.03789 0.03782 0.30990 D37 -1.17100 0.00022 0.00000 0.04278 0.04272 -1.12828 D38 0.49738 0.00021 0.00000 0.08144 0.08119 0.57857 D39 -3.10543 0.00029 0.00000 0.01914 0.01914 -3.08629 D40 1.68099 -0.00039 0.00000 -0.03177 -0.03169 1.64930 D41 -2.93383 -0.00040 0.00000 0.00689 0.00679 -2.92704 D42 -0.25345 -0.00032 0.00000 -0.05542 -0.05526 -0.30871 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.100970 0.001800 NO RMS Displacement 0.028675 0.001200 NO Predicted change in Energy=-6.974230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177013 1.220247 1.110048 2 6 0 -0.413537 0.000001 1.429280 3 6 0 0.176983 -1.220293 1.109808 4 6 0 0.176983 -1.220293 -1.109808 5 6 0 -0.413537 0.000001 -1.429280 6 6 0 0.177013 1.220247 -1.110048 7 1 0 -0.344131 2.147671 1.332725 8 1 0 -1.488210 0.000015 1.617699 9 1 0 -1.488210 0.000015 -1.617699 10 1 0 1.260894 1.298919 -1.114577 11 1 0 -0.344131 2.147671 -1.332725 12 1 0 1.260894 1.298919 1.114577 13 1 0 -0.343838 -2.147691 1.333373 14 1 0 1.260886 -1.298826 1.114527 15 1 0 1.260886 -1.298826 -1.114527 16 1 0 -0.343838 -2.147691 -1.333373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392716 0.000000 3 C 2.440540 1.392801 0.000000 4 C 3.299090 2.878333 2.219616 0.000000 5 C 2.878530 2.858560 2.878333 1.392801 0.000000 6 C 2.220097 2.878530 3.299090 2.440540 1.392716 7 H 1.086873 2.150959 3.415323 4.192936 3.499425 8 H 2.125945 1.091065 2.126022 3.420718 3.230945 9 H 3.420897 3.230945 3.420718 2.126022 1.091065 10 H 2.475873 3.310909 3.531173 2.742501 2.142415 11 H 2.664367 3.499425 4.192936 3.415323 2.150959 12 H 1.086742 2.142415 2.742501 3.531173 3.310909 13 H 3.415283 2.150962 1.086877 2.664668 3.499956 14 H 2.742357 2.142361 1.086754 2.475617 3.310830 15 H 3.531181 3.310830 2.475617 1.086754 2.142361 16 H 4.193399 3.499956 2.664668 1.086877 2.150962 6 7 8 9 10 6 C 0.000000 7 H 2.664367 0.000000 8 H 3.420897 2.450010 0.000000 9 H 2.125945 3.824440 3.235398 0.000000 10 H 1.086742 3.047258 4.087794 3.081859 0.000000 11 H 1.086873 2.665451 3.824440 2.450010 1.828682 12 H 2.475873 1.828682 3.081859 4.087794 2.229155 13 H 4.193399 4.295362 2.450116 3.825056 4.521807 14 H 3.531181 3.808153 3.081833 4.087734 3.423037 15 H 2.742357 4.521444 4.087734 3.081833 2.597744 16 H 3.415283 5.055513 3.825056 2.450116 3.808169 11 12 13 14 15 11 H 0.000000 12 H 3.047258 0.000000 13 H 5.055513 3.808169 0.000000 14 H 4.521444 2.597744 1.828552 0.000000 15 H 3.808153 3.423037 3.047610 2.229054 0.000000 16 H 4.295362 4.521807 2.666746 3.047610 1.828552 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177504 -1.220257 1.110048 2 6 0 0.413031 -0.000004 1.429280 3 6 0 -0.177504 1.220283 1.109808 4 6 0 -0.177504 1.220283 -1.109808 5 6 0 0.413031 -0.000004 -1.429280 6 6 0 -0.177504 -1.220257 -1.110048 7 1 0 0.343652 -2.147675 1.332725 8 1 0 1.487703 -0.000004 1.617699 9 1 0 1.487703 -0.000004 -1.617699 10 1 0 -1.261384 -1.298942 -1.114577 11 1 0 0.343652 -2.147675 -1.332725 12 1 0 -1.261384 -1.298942 1.114577 13 1 0 0.343305 2.147687 1.333373 14 1 0 -1.261408 1.298802 1.114527 15 1 0 -1.261408 1.298802 -1.114527 16 1 0 0.343305 2.147687 -1.333373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400721 3.5450381 2.2715903 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8925150618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974679 0.000000 0.000000 -0.223607 Ang= -25.84 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543080276 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000174661 -0.000104265 -0.000494540 2 6 0.000324407 0.000025111 0.000429533 3 6 -0.000134702 0.000082771 -0.000521714 4 6 -0.000134702 0.000082771 0.000521714 5 6 0.000324407 0.000025111 -0.000429533 6 6 -0.000174661 -0.000104265 0.000494540 7 1 0.000030679 -0.000009429 0.000038828 8 1 -0.000009647 -0.000000749 -0.000107208 9 1 -0.000009647 -0.000000749 0.000107208 10 1 -0.000024543 0.000017724 -0.000091996 11 1 0.000030679 -0.000009429 -0.000038828 12 1 -0.000024543 0.000017724 0.000091996 13 1 0.000013298 0.000006045 0.000000887 14 1 -0.000024831 -0.000017208 0.000094785 15 1 -0.000024831 -0.000017208 -0.000094785 16 1 0.000013298 0.000006045 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521714 RMS 0.000194413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267554 RMS 0.000056855 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02790 0.00248 0.00748 0.00802 0.01300 Eigenvalues --- 0.01572 0.02540 0.03165 0.03332 0.03855 Eigenvalues --- 0.03972 0.04143 0.04421 0.05326 0.05418 Eigenvalues --- 0.05486 0.05566 0.05662 0.05955 0.06187 Eigenvalues --- 0.06736 0.07248 0.07891 0.11013 0.11048 Eigenvalues --- 0.12545 0.13664 0.22688 0.37506 0.37749 Eigenvalues --- 0.38208 0.38332 0.38458 0.38598 0.38814 Eigenvalues --- 0.38883 0.38885 0.38994 0.40963 0.46160 Eigenvalues --- 0.46445 0.55801 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 0.59384 -0.57735 0.13641 -0.13641 0.12287 D17 D3 D39 A10 A16 1 -0.12287 -0.11036 0.11036 0.11018 0.11018 RFO step: Lambda0=1.236685764D-07 Lambda=-2.61255837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378115 RMS(Int)= 0.00001490 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 ClnCor: largest displacement from symmetrization is 1.59D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63185 -0.00012 0.00000 0.00119 0.00119 2.63304 R2 4.19537 -0.00020 0.00000 -0.02819 -0.02819 4.16718 R3 2.05389 -0.00001 0.00000 0.00015 0.00015 2.05405 R4 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R5 2.63201 -0.00009 0.00000 0.00049 0.00049 2.63251 R6 2.06181 -0.00001 0.00000 0.00004 0.00004 2.06185 R7 4.19447 -0.00027 0.00000 -0.02376 -0.02376 4.17070 R8 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R9 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R10 2.63201 -0.00009 0.00000 0.00049 0.00049 2.63251 R11 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R12 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R13 2.63185 -0.00012 0.00000 0.00119 0.00119 2.63304 R14 2.06181 -0.00001 0.00000 0.00004 0.00004 2.06185 R15 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R16 2.05389 -0.00001 0.00000 0.00015 0.00015 2.05405 A1 1.80207 0.00001 0.00000 0.00467 0.00467 1.80674 A2 2.09134 -0.00001 0.00000 -0.00165 -0.00167 2.08966 A3 2.07760 -0.00002 0.00000 -0.00193 -0.00196 2.07564 A4 1.77714 0.00003 0.00000 0.00202 0.00203 1.77916 A5 1.57496 0.00004 0.00000 0.00470 0.00471 1.57967 A6 1.99940 -0.00002 0.00000 -0.00220 -0.00222 1.99718 A7 2.13565 0.00005 0.00000 -0.00200 -0.00202 2.13363 A8 2.04567 -0.00004 0.00000 -0.00093 -0.00096 2.04472 A9 2.04568 -0.00004 0.00000 -0.00098 -0.00100 2.04468 A10 1.80223 0.00002 0.00000 0.00387 0.00387 1.80610 A11 2.09121 0.00000 0.00000 -0.00129 -0.00130 2.08991 A12 2.07737 -0.00002 0.00000 -0.00141 -0.00143 2.07594 A13 1.77797 0.00000 0.00000 0.00104 0.00104 1.77901 A14 1.57514 0.00004 0.00000 0.00399 0.00400 1.57913 A15 1.99916 -0.00001 0.00000 -0.00182 -0.00183 1.99732 A16 1.80223 0.00002 0.00000 0.00387 0.00387 1.80610 A17 1.57514 0.00004 0.00000 0.00399 0.00400 1.57913 A18 1.77797 0.00000 0.00000 0.00104 0.00104 1.77901 A19 2.07737 -0.00002 0.00000 -0.00141 -0.00143 2.07594 A20 2.09121 0.00000 0.00000 -0.00129 -0.00130 2.08991 A21 1.99916 -0.00001 0.00000 -0.00182 -0.00183 1.99732 A22 2.13565 0.00005 0.00000 -0.00200 -0.00202 2.13363 A23 2.04568 -0.00004 0.00000 -0.00098 -0.00100 2.04468 A24 2.04567 -0.00004 0.00000 -0.00093 -0.00096 2.04472 A25 1.80207 0.00001 0.00000 0.00467 0.00467 1.80674 A26 1.57496 0.00004 0.00000 0.00470 0.00471 1.57967 A27 1.77714 0.00003 0.00000 0.00202 0.00203 1.77916 A28 2.07760 -0.00002 0.00000 -0.00193 -0.00196 2.07564 A29 2.09134 -0.00001 0.00000 -0.00165 -0.00167 2.08966 A30 1.99940 -0.00002 0.00000 -0.00220 -0.00222 1.99718 D1 1.12828 -0.00007 0.00000 -0.00774 -0.00774 1.12054 D2 -1.64930 0.00004 0.00000 0.00464 0.00463 -1.64467 D3 3.08629 -0.00003 0.00000 -0.00267 -0.00268 3.08362 D4 0.30871 0.00008 0.00000 0.00970 0.00970 0.31841 D5 -0.57857 -0.00012 0.00000 -0.01548 -0.01547 -0.59404 D6 2.92704 -0.00001 0.00000 -0.00310 -0.00310 2.92394 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 0.00005 0.00005 -2.09394 D9 2.17891 0.00001 0.00000 0.00100 0.00100 2.17991 D10 -2.17891 -0.00001 0.00000 -0.00100 -0.00100 -2.17991 D11 2.01029 0.00000 0.00000 -0.00095 -0.00095 2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00000 0.00000 -0.00005 -0.00005 2.09394 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01029 0.00000 0.00000 0.00095 0.00095 -2.00934 D16 -1.12836 0.00006 0.00000 0.00814 0.00814 -1.12022 D17 -3.08747 0.00005 0.00000 0.00470 0.00470 -3.08278 D18 0.57872 0.00012 0.00000 0.01472 0.01472 0.59343 D19 1.64922 -0.00004 0.00000 -0.00423 -0.00423 1.64499 D20 -0.30990 -0.00006 0.00000 -0.00767 -0.00767 -0.31756 D21 -2.92689 0.00001 0.00000 0.00236 0.00235 -2.92454 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09382 0.00000 0.00000 0.00018 0.00019 2.09401 D24 -2.17919 0.00000 0.00000 -0.00065 -0.00064 -2.17984 D25 2.17919 0.00000 0.00000 0.00065 0.00064 2.17984 D26 -2.01017 0.00000 0.00000 0.00083 0.00083 -2.00934 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09382 0.00000 0.00000 -0.00018 -0.00019 -2.09401 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01017 0.00000 0.00000 -0.00083 -0.00083 2.00934 D31 1.12836 -0.00006 0.00000 -0.00814 -0.00814 1.12022 D32 -1.64922 0.00004 0.00000 0.00423 0.00423 -1.64499 D33 -0.57872 -0.00012 0.00000 -0.01472 -0.01472 -0.59343 D34 2.92689 -0.00001 0.00000 -0.00236 -0.00235 2.92454 D35 3.08747 -0.00005 0.00000 -0.00470 -0.00470 3.08278 D36 0.30990 0.00006 0.00000 0.00767 0.00767 0.31756 D37 -1.12828 0.00007 0.00000 0.00774 0.00774 -1.12054 D38 0.57857 0.00012 0.00000 0.01548 0.01547 0.59404 D39 -3.08629 0.00003 0.00000 0.00267 0.00268 -3.08362 D40 1.64930 -0.00004 0.00000 -0.00464 -0.00463 1.64467 D41 -2.92704 0.00001 0.00000 0.00310 0.00310 -2.92394 D42 -0.30871 -0.00008 0.00000 -0.00970 -0.00970 -0.31841 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.014096 0.001800 NO RMS Displacement 0.003782 0.001200 NO Predicted change in Energy=-1.304322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176622 1.220008 1.102589 2 6 0 -0.412298 -0.000030 1.428296 3 6 0 0.176710 -1.219953 1.103521 4 6 0 0.176710 -1.219953 -1.103521 5 6 0 -0.412298 -0.000030 -1.428296 6 6 0 0.176622 1.220008 -1.102589 7 1 0 -0.344353 2.147099 1.327438 8 1 0 -1.487401 -0.000077 1.614361 9 1 0 -1.487401 -0.000077 -1.614361 10 1 0 1.260473 1.299735 -1.112235 11 1 0 -0.344353 2.147099 -1.327438 12 1 0 1.260473 1.299735 1.112235 13 1 0 -0.344257 -2.147090 1.328212 14 1 0 1.260565 -1.299649 1.112582 15 1 0 1.260565 -1.299649 -1.112582 16 1 0 -0.344257 -2.147090 -1.328212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.439961 1.393062 0.000000 4 C 3.289427 2.871453 2.207042 0.000000 5 C 2.870662 2.856592 2.871453 1.393062 0.000000 6 C 2.205178 2.870662 3.289427 2.439961 1.393343 7 H 1.086954 2.150570 3.414481 4.185463 3.494116 8 H 2.125910 1.091085 2.125634 3.412366 3.227012 9 H 3.411656 3.227012 3.412366 2.125634 1.091085 10 H 2.467090 3.307847 3.526038 2.742890 2.141833 11 H 2.652535 3.494116 4.185463 3.414481 2.150570 12 H 1.086822 2.141833 2.742890 3.526038 3.307847 13 H 3.414611 2.150468 1.086958 2.654113 3.494687 14 H 2.742937 2.141765 1.086818 2.468239 3.308103 15 H 3.525704 3.308103 2.468239 1.086818 2.141765 16 H 4.185386 3.494687 2.654113 1.086958 2.150468 6 7 8 9 10 6 C 0.000000 7 H 2.652535 0.000000 8 H 3.411656 2.449336 0.000000 9 H 2.125910 3.817211 3.228721 0.000000 10 H 1.086822 3.040641 4.083460 3.080983 0.000000 11 H 1.086954 2.654875 3.817211 2.449336 1.827514 12 H 2.467090 1.827514 3.080983 4.083460 2.224470 13 H 4.185386 4.294189 2.449147 3.817745 4.517914 14 H 3.525704 3.808149 3.080906 4.083677 3.421492 15 H 2.742937 4.517691 4.083677 3.080906 2.599384 16 H 3.414611 5.049013 3.817745 2.449147 3.808203 11 12 13 14 15 11 H 0.000000 12 H 3.040641 0.000000 13 H 5.049013 3.808203 0.000000 14 H 4.517691 2.599384 1.827596 0.000000 15 H 3.808149 3.421492 3.041560 2.225165 0.000000 16 H 4.294189 4.517914 2.656425 3.041560 1.827596 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177047 -1.219994 1.102589 2 6 0 0.411917 0.000023 1.428296 3 6 0 -0.177047 1.219966 1.103521 4 6 0 -0.177047 1.219966 -1.103521 5 6 0 0.411917 0.000023 -1.428296 6 6 0 -0.177047 -1.219994 -1.102589 7 1 0 0.343895 -2.147104 1.327438 8 1 0 1.487020 0.000032 1.614361 9 1 0 1.487020 0.000032 -1.614361 10 1 0 -1.260901 -1.299682 -1.112235 11 1 0 0.343895 -2.147104 -1.327438 12 1 0 -1.260901 -1.299682 1.112235 13 1 0 0.343953 2.147085 1.328212 14 1 0 -1.260899 1.299702 1.112582 15 1 0 -1.260899 1.299702 -1.112582 16 1 0 0.343953 2.147085 -1.328212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429276 3.5683735 2.2811264 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1702890775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093039 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000005154 0.000033110 -0.000122774 2 6 0.000026298 -0.000050007 0.000008761 3 6 -0.000017158 0.000000330 0.000087971 4 6 -0.000017158 0.000000330 -0.000087971 5 6 0.000026298 -0.000050007 -0.000008761 6 6 -0.000005154 0.000033110 0.000122774 7 1 -0.000001131 0.000010953 0.000029237 8 1 -0.000018111 0.000006598 0.000025667 9 1 -0.000018111 0.000006598 -0.000025667 10 1 0.000009731 0.000015462 -0.000060993 11 1 -0.000001131 0.000010953 -0.000029237 12 1 0.000009731 0.000015462 0.000060993 13 1 -0.000002720 -0.000005092 0.000019732 14 1 0.000008244 -0.000011353 0.000018647 15 1 0.000008244 -0.000011353 -0.000018647 16 1 -0.000002720 -0.000005092 -0.000019732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122774 RMS 0.000037929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127191 RMS 0.000022618 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03488 0.00248 0.00748 0.00811 0.01300 Eigenvalues --- 0.01648 0.02540 0.03171 0.03332 0.03759 Eigenvalues --- 0.03972 0.04143 0.04421 0.05303 0.05418 Eigenvalues --- 0.05495 0.05566 0.05662 0.05846 0.06163 Eigenvalues --- 0.06632 0.07250 0.07840 0.11013 0.11050 Eigenvalues --- 0.12551 0.13664 0.22545 0.37477 0.37750 Eigenvalues --- 0.38208 0.38332 0.38432 0.38599 0.38814 Eigenvalues --- 0.38884 0.38885 0.38995 0.40984 0.46162 Eigenvalues --- 0.46445 0.55493 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.61081 0.54950 -0.13455 0.13455 -0.12739 D17 A16 A10 D18 D33 1 0.12739 -0.10649 -0.10649 -0.10562 0.10562 RFO step: Lambda0=2.844115647D-07 Lambda=-4.52831746D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056736 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.91D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00006 0.00000 -0.00016 -0.00016 2.63287 R2 4.16718 0.00000 0.00000 0.00276 0.00276 4.16994 R3 2.05405 0.00002 0.00000 0.00003 0.00003 2.05408 R4 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R5 2.63251 0.00001 0.00000 0.00025 0.00025 2.63276 R6 2.06185 0.00002 0.00000 0.00006 0.00006 2.06191 R7 4.17070 0.00013 0.00000 -0.00014 -0.00014 4.17056 R8 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R9 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R10 2.63251 0.00001 0.00000 0.00025 0.00025 2.63276 R11 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R12 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R13 2.63304 0.00006 0.00000 -0.00016 -0.00016 2.63287 R14 2.06185 0.00002 0.00000 0.00006 0.00006 2.06191 R15 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R16 2.05405 0.00002 0.00000 0.00003 0.00003 2.05408 A1 1.80674 0.00000 0.00000 -0.00034 -0.00034 1.80640 A2 2.08966 -0.00001 0.00000 -0.00013 -0.00013 2.08954 A3 2.07564 -0.00001 0.00000 0.00024 0.00024 2.07588 A4 1.77916 0.00002 0.00000 0.00022 0.00022 1.77938 A5 1.57967 0.00004 0.00000 0.00013 0.00013 1.57980 A6 1.99718 -0.00001 0.00000 -0.00010 -0.00010 1.99708 A7 2.13363 0.00004 0.00000 0.00037 0.00037 2.13400 A8 2.04472 -0.00002 0.00000 -0.00017 -0.00017 2.04454 A9 2.04468 -0.00001 0.00000 -0.00007 -0.00007 2.04461 A10 1.80610 -0.00002 0.00000 0.00019 0.00019 1.80629 A11 2.08991 -0.00001 0.00000 -0.00030 -0.00030 2.08960 A12 2.07594 0.00000 0.00000 -0.00013 -0.00013 2.07581 A13 1.77901 0.00002 0.00000 0.00069 0.00069 1.77970 A14 1.57913 0.00001 0.00000 0.00040 0.00040 1.57953 A15 1.99732 -0.00001 0.00000 -0.00022 -0.00022 1.99710 A16 1.80610 -0.00002 0.00000 0.00019 0.00019 1.80629 A17 1.57913 0.00001 0.00000 0.00040 0.00040 1.57953 A18 1.77901 0.00002 0.00000 0.00069 0.00069 1.77970 A19 2.07594 0.00000 0.00000 -0.00013 -0.00013 2.07581 A20 2.08991 -0.00001 0.00000 -0.00030 -0.00030 2.08960 A21 1.99732 -0.00001 0.00000 -0.00022 -0.00022 1.99710 A22 2.13363 0.00004 0.00000 0.00037 0.00037 2.13400 A23 2.04468 -0.00001 0.00000 -0.00007 -0.00007 2.04461 A24 2.04472 -0.00002 0.00000 -0.00017 -0.00017 2.04454 A25 1.80674 0.00000 0.00000 -0.00034 -0.00034 1.80640 A26 1.57967 0.00004 0.00000 0.00013 0.00013 1.57980 A27 1.77916 0.00002 0.00000 0.00022 0.00022 1.77938 A28 2.07564 -0.00001 0.00000 0.00024 0.00024 2.07588 A29 2.08966 -0.00001 0.00000 -0.00013 -0.00013 2.08954 A30 1.99718 -0.00001 0.00000 -0.00010 -0.00010 1.99708 D1 1.12054 0.00000 0.00000 -0.00019 -0.00019 1.12035 D2 -1.64467 0.00000 0.00000 -0.00056 -0.00056 -1.64522 D3 3.08362 0.00002 0.00000 -0.00022 -0.00022 3.08340 D4 0.31841 0.00001 0.00000 -0.00058 -0.00058 0.31783 D5 -0.59404 -0.00004 0.00000 -0.00022 -0.00022 -0.59426 D6 2.92394 -0.00004 0.00000 -0.00059 -0.00059 2.92335 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09394 0.00000 0.00000 -0.00024 -0.00024 -2.09418 D9 2.17991 0.00000 0.00000 -0.00019 -0.00019 2.17972 D10 -2.17991 0.00000 0.00000 0.00019 0.00019 -2.17972 D11 2.00934 0.00000 0.00000 -0.00005 -0.00005 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09394 0.00000 0.00000 0.00024 0.00024 2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00934 0.00000 0.00000 0.00005 0.00005 -2.00929 D16 -1.12022 0.00001 0.00000 -0.00007 -0.00007 -1.12030 D17 -3.08278 -0.00001 0.00000 -0.00092 -0.00092 -3.08370 D18 0.59343 0.00001 0.00000 0.00048 0.00048 0.59391 D19 1.64499 0.00001 0.00000 0.00027 0.00027 1.64526 D20 -0.31756 0.00000 0.00000 -0.00058 -0.00058 -0.31814 D21 -2.92454 0.00001 0.00000 0.00082 0.00082 -2.92371 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09401 0.00000 0.00000 0.00001 0.00001 2.09402 D24 -2.17984 0.00000 0.00000 -0.00005 -0.00005 -2.17989 D25 2.17984 0.00000 0.00000 0.00005 0.00005 2.17989 D26 -2.00934 0.00000 0.00000 0.00006 0.00006 -2.00928 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09401 0.00000 0.00000 -0.00001 -0.00001 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00934 0.00000 0.00000 -0.00006 -0.00006 2.00928 D31 1.12022 -0.00001 0.00000 0.00007 0.00007 1.12030 D32 -1.64499 -0.00001 0.00000 -0.00027 -0.00027 -1.64526 D33 -0.59343 -0.00001 0.00000 -0.00048 -0.00048 -0.59391 D34 2.92454 -0.00001 0.00000 -0.00082 -0.00082 2.92371 D35 3.08278 0.00001 0.00000 0.00092 0.00092 3.08370 D36 0.31756 0.00000 0.00000 0.00058 0.00058 0.31814 D37 -1.12054 0.00000 0.00000 0.00019 0.00019 -1.12035 D38 0.59404 0.00004 0.00000 0.00022 0.00022 0.59426 D39 -3.08362 -0.00002 0.00000 0.00022 0.00022 -3.08340 D40 1.64467 0.00000 0.00000 0.00056 0.00056 1.64522 D41 -2.92394 0.00004 0.00000 0.00059 0.00059 -2.92335 D42 -0.31841 -0.00001 0.00000 0.00058 0.00058 -0.31783 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001830 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-8.420815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220111 1.103319 2 6 0 -0.412108 -0.000028 1.428551 3 6 0 0.176664 -1.220140 1.103484 4 6 0 0.176664 -1.220140 -1.103484 5 6 0 -0.412108 -0.000028 -1.428551 6 6 0 0.176662 1.220111 -1.103319 7 1 0 -0.344597 2.147005 1.328406 8 1 0 -1.487182 0.000006 1.614955 9 1 0 -1.487182 0.000006 -1.614955 10 1 0 1.260498 1.300240 -1.113103 11 1 0 -0.344597 2.147005 -1.328406 12 1 0 1.260498 1.300240 1.113103 13 1 0 -0.344393 -2.147066 1.328911 14 1 0 1.260515 -1.300084 1.112981 15 1 0 1.260515 -1.300084 -1.112981 16 1 0 -0.344393 -2.147066 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.440251 1.393196 0.000000 4 C 3.290107 2.871677 2.206967 0.000000 5 C 2.871543 2.857103 2.871677 1.393196 0.000000 6 C 2.206638 2.871543 3.290107 2.440251 1.393257 7 H 1.086972 2.150428 3.414670 4.186105 3.495015 8 H 2.125748 1.091114 2.125734 3.412777 3.227803 9 H 3.412630 3.227803 3.412777 2.125734 1.091114 10 H 2.468531 3.308824 3.527076 2.743557 2.141918 11 H 2.654079 3.495015 4.186105 3.414670 2.150428 12 H 1.086837 2.141918 2.743557 3.527076 3.308824 13 H 3.414713 2.150415 1.086972 2.654663 3.495419 14 H 2.743394 2.141821 1.086837 2.468570 3.308655 15 H 3.526770 3.308655 2.468570 1.086837 2.141821 16 H 4.186301 3.495419 2.654663 1.086972 2.150415 6 7 8 9 10 6 C 0.000000 7 H 2.654079 0.000000 8 H 3.412630 2.448921 0.000000 9 H 2.125748 3.818177 3.229909 0.000000 10 H 1.086837 3.042089 4.084440 3.080942 0.000000 11 H 1.086972 2.656812 3.818177 2.448921 1.827484 12 H 2.468531 1.827484 3.080942 4.084440 2.226206 13 H 4.186301 4.294071 2.449021 3.818668 4.519184 14 H 3.526770 3.808572 3.080917 4.084324 3.423030 15 H 2.743394 4.518759 4.084324 3.080917 2.600324 16 H 3.414713 5.049790 3.818668 2.449021 3.808696 11 12 13 14 15 11 H 0.000000 12 H 3.042089 0.000000 13 H 5.049790 3.808696 0.000000 14 H 4.518759 2.600324 1.827494 0.000000 15 H 3.808572 3.423030 3.042358 2.225961 0.000000 16 H 4.294071 4.519184 2.657822 3.042358 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220121 1.103319 2 6 0 0.411767 0.000017 1.428551 3 6 0 -0.177004 1.220130 1.103484 4 6 0 -0.177004 1.220130 -1.103484 5 6 0 0.411767 0.000017 -1.428551 6 6 0 -0.177004 -1.220121 -1.103319 7 1 0 0.344254 -2.147016 1.328406 8 1 0 1.486841 -0.000018 1.614955 9 1 0 1.486841 -0.000018 -1.614955 10 1 0 -1.260840 -1.300249 -1.113103 11 1 0 0.344254 -2.147016 -1.328406 12 1 0 -1.260840 -1.300249 1.113103 13 1 0 0.344054 2.147055 1.328911 14 1 0 -1.260855 1.300074 1.112981 15 1 0 -1.260855 1.300074 -1.112981 16 1 0 0.344054 2.147055 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422928 3.5666613 2.2801633 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1421221197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093063 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002859 0.000002922 -0.000020622 2 6 -0.000003387 0.000000716 -0.000022044 3 6 0.000010758 0.000006010 0.000033564 4 6 0.000010758 0.000006010 -0.000033564 5 6 -0.000003387 0.000000716 0.000022044 6 6 -0.000002859 0.000002922 0.000020622 7 1 -0.000001805 0.000005228 0.000002668 8 1 -0.000005483 -0.000002710 0.000008565 9 1 -0.000005483 -0.000002710 -0.000008565 10 1 0.000005581 -0.000002223 0.000003330 11 1 -0.000001805 0.000005228 -0.000002668 12 1 0.000005581 -0.000002223 -0.000003330 13 1 -0.000008377 -0.000005786 -0.000015751 14 1 0.000005572 -0.000004158 -0.000003844 15 1 0.000005572 -0.000004158 0.000003844 16 1 -0.000008377 -0.000005786 0.000015751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033564 RMS 0.000010857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020971 RMS 0.000004688 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03331 0.00248 0.00748 0.00791 0.01300 Eigenvalues --- 0.01503 0.02540 0.03171 0.03332 0.03972 Eigenvalues --- 0.04006 0.04143 0.04421 0.05312 0.05418 Eigenvalues --- 0.05498 0.05566 0.05662 0.05806 0.06174 Eigenvalues --- 0.06705 0.07246 0.07890 0.11013 0.11050 Eigenvalues --- 0.12546 0.13664 0.22110 0.37387 0.37750 Eigenvalues --- 0.38208 0.38332 0.38404 0.38599 0.38814 Eigenvalues --- 0.38883 0.38885 0.38985 0.40977 0.46161 Eigenvalues --- 0.46445 0.54900 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D17 1 -0.59469 0.57530 -0.11046 0.11046 0.10760 D35 A10 A16 A1 A25 1 -0.10760 -0.10672 -0.10672 0.10436 0.10436 RFO step: Lambda0=1.345320336D-08 Lambda=-2.25825878D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011055 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63282 R2 4.16994 -0.00002 0.00000 0.00042 0.00042 4.17036 R3 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R4 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R5 2.63276 0.00000 0.00000 0.00007 0.00007 2.63283 R6 2.06191 0.00001 0.00000 0.00001 0.00001 2.06192 R7 4.17056 0.00000 0.00000 -0.00040 -0.00040 4.17016 R8 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R10 2.63276 0.00000 0.00000 0.00007 0.00007 2.63283 R11 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R12 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R13 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63282 R14 2.06191 0.00001 0.00000 0.00001 0.00001 2.06192 R15 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R16 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 A1 1.80640 0.00000 0.00000 -0.00010 -0.00010 1.80630 A2 2.08954 0.00000 0.00000 0.00005 0.00005 2.08959 A3 2.07588 0.00000 0.00000 0.00003 0.00003 2.07592 A4 1.77938 0.00000 0.00000 -0.00001 -0.00001 1.77937 A5 1.57980 0.00000 0.00000 -0.00014 -0.00014 1.57965 A6 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A7 2.13400 0.00000 0.00000 -0.00002 -0.00002 2.13398 A8 2.04454 0.00000 0.00000 0.00004 0.00004 2.04459 A9 2.04461 0.00000 0.00000 0.00003 0.00003 2.04464 A10 1.80629 0.00000 0.00000 0.00005 0.00005 1.80634 A11 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A12 2.07581 0.00000 0.00000 0.00004 0.00004 2.07585 A13 1.77970 -0.00001 0.00000 -0.00020 -0.00020 1.77950 A14 1.57953 0.00000 0.00000 0.00004 0.00004 1.57958 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99712 A16 1.80629 0.00000 0.00000 0.00005 0.00005 1.80634 A17 1.57953 0.00000 0.00000 0.00004 0.00004 1.57958 A18 1.77970 -0.00001 0.00000 -0.00020 -0.00020 1.77950 A19 2.07581 0.00000 0.00000 0.00004 0.00004 2.07585 A20 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99712 A22 2.13400 0.00000 0.00000 -0.00002 -0.00002 2.13398 A23 2.04461 0.00000 0.00000 0.00003 0.00003 2.04464 A24 2.04454 0.00000 0.00000 0.00004 0.00004 2.04459 A25 1.80640 0.00000 0.00000 -0.00010 -0.00010 1.80630 A26 1.57980 0.00000 0.00000 -0.00014 -0.00014 1.57965 A27 1.77938 0.00000 0.00000 -0.00001 -0.00001 1.77937 A28 2.07588 0.00000 0.00000 0.00003 0.00003 2.07592 A29 2.08954 0.00000 0.00000 0.00005 0.00005 2.08959 A30 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 1.12035 0.00000 0.00000 0.00003 0.00003 1.12038 D2 -1.64522 0.00000 0.00000 -0.00015 -0.00015 -1.64537 D3 3.08340 0.00000 0.00000 -0.00003 -0.00003 3.08337 D4 0.31783 0.00000 0.00000 -0.00021 -0.00021 0.31762 D5 -0.59426 0.00000 0.00000 0.00025 0.00025 -0.59401 D6 2.92335 0.00000 0.00000 0.00007 0.00007 2.92342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00002 0.00002 -2.09416 D9 2.17972 0.00000 0.00000 0.00001 0.00001 2.17973 D10 -2.17972 0.00000 0.00000 -0.00001 -0.00001 -2.17973 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00002 -0.00002 2.09416 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12030 0.00000 0.00000 -0.00010 -0.00010 -1.12040 D17 -3.08370 0.00001 0.00000 0.00011 0.00011 -3.08359 D18 0.59391 0.00000 0.00000 -0.00001 -0.00001 0.59390 D19 1.64526 0.00000 0.00000 0.00008 0.00008 1.64534 D20 -0.31814 0.00001 0.00000 0.00029 0.00029 -0.31785 D21 -2.92371 0.00000 0.00000 0.00017 0.00017 -2.92355 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00006 0.00006 2.09407 D24 -2.17989 0.00000 0.00000 0.00006 0.00006 -2.17982 D25 2.17989 0.00000 0.00000 -0.00006 -0.00006 2.17982 D26 -2.00928 0.00000 0.00000 -0.00001 -0.00001 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00006 -0.00006 -2.09407 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 D31 1.12030 0.00000 0.00000 0.00010 0.00010 1.12040 D32 -1.64526 0.00000 0.00000 -0.00008 -0.00008 -1.64534 D33 -0.59391 0.00000 0.00000 0.00001 0.00001 -0.59390 D34 2.92371 0.00000 0.00000 -0.00017 -0.00017 2.92355 D35 3.08370 -0.00001 0.00000 -0.00011 -0.00011 3.08359 D36 0.31814 -0.00001 0.00000 -0.00029 -0.00029 0.31785 D37 -1.12035 0.00000 0.00000 -0.00003 -0.00003 -1.12038 D38 0.59426 0.00000 0.00000 -0.00025 -0.00025 0.59401 D39 -3.08340 0.00000 0.00000 0.00003 0.00003 -3.08337 D40 1.64522 0.00000 0.00000 0.00015 0.00015 1.64537 D41 -2.92335 0.00000 0.00000 -0.00007 -0.00007 -2.92342 D42 -0.31783 0.00000 0.00000 0.00021 0.00021 -0.31762 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-4.564692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4993 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7215 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9511 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5158 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.269 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1437 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1474 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4929 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7255 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9354 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9694 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5007 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4256 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4929 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5007 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9694 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9354 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7255 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4256 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.269 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1474 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1437 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4993 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5158 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9511 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9393 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7215 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1914 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2643 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2101 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0484 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4959 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9876 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8885 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8885 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9876 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1883 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6831 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0286 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2667 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2281 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5165 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9783 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8982 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1234 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9783 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1234 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1883 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2667 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0286 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5165 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6831 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2281 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1914 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0484 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6658 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2643 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4959 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220111 1.103319 2 6 0 -0.412108 -0.000028 1.428551 3 6 0 0.176664 -1.220140 1.103484 4 6 0 0.176664 -1.220140 -1.103484 5 6 0 -0.412108 -0.000028 -1.428551 6 6 0 0.176662 1.220111 -1.103319 7 1 0 -0.344597 2.147005 1.328406 8 1 0 -1.487182 0.000006 1.614955 9 1 0 -1.487182 0.000006 -1.614955 10 1 0 1.260498 1.300240 -1.113103 11 1 0 -0.344597 2.147005 -1.328406 12 1 0 1.260498 1.300240 1.113103 13 1 0 -0.344393 -2.147066 1.328911 14 1 0 1.260515 -1.300084 1.112981 15 1 0 1.260515 -1.300084 -1.112981 16 1 0 -0.344393 -2.147066 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.440251 1.393196 0.000000 4 C 3.290107 2.871677 2.206967 0.000000 5 C 2.871543 2.857103 2.871677 1.393196 0.000000 6 C 2.206638 2.871543 3.290107 2.440251 1.393257 7 H 1.086972 2.150428 3.414670 4.186105 3.495015 8 H 2.125748 1.091114 2.125734 3.412777 3.227803 9 H 3.412630 3.227803 3.412777 2.125734 1.091114 10 H 2.468531 3.308824 3.527076 2.743557 2.141918 11 H 2.654079 3.495015 4.186105 3.414670 2.150428 12 H 1.086837 2.141918 2.743557 3.527076 3.308824 13 H 3.414713 2.150415 1.086972 2.654663 3.495419 14 H 2.743394 2.141821 1.086837 2.468570 3.308655 15 H 3.526770 3.308655 2.468570 1.086837 2.141821 16 H 4.186301 3.495419 2.654663 1.086972 2.150415 6 7 8 9 10 6 C 0.000000 7 H 2.654079 0.000000 8 H 3.412630 2.448921 0.000000 9 H 2.125748 3.818177 3.229909 0.000000 10 H 1.086837 3.042089 4.084440 3.080942 0.000000 11 H 1.086972 2.656812 3.818177 2.448921 1.827484 12 H 2.468531 1.827484 3.080942 4.084440 2.226206 13 H 4.186301 4.294071 2.449021 3.818668 4.519184 14 H 3.526770 3.808572 3.080917 4.084324 3.423030 15 H 2.743394 4.518759 4.084324 3.080917 2.600324 16 H 3.414713 5.049790 3.818668 2.449021 3.808696 11 12 13 14 15 11 H 0.000000 12 H 3.042089 0.000000 13 H 5.049790 3.808696 0.000000 14 H 4.518759 2.600324 1.827494 0.000000 15 H 3.808572 3.423030 3.042358 2.225961 0.000000 16 H 4.294071 4.519184 2.657822 3.042358 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220121 1.103319 2 6 0 0.411767 0.000017 1.428551 3 6 0 -0.177004 1.220130 1.103484 4 6 0 -0.177004 1.220130 -1.103484 5 6 0 0.411767 0.000017 -1.428551 6 6 0 -0.177004 -1.220121 -1.103319 7 1 0 0.344254 -2.147016 1.328406 8 1 0 1.486841 -0.000018 1.614955 9 1 0 1.486841 -0.000018 -1.614955 10 1 0 -1.260840 -1.300249 -1.113103 11 1 0 0.344254 -2.147016 -1.328406 12 1 0 -1.260840 -1.300249 1.113103 13 1 0 0.344054 2.147055 1.328911 14 1 0 -1.260855 1.300074 1.112981 15 1 0 -1.260855 1.300074 -1.112981 16 1 0 0.344054 2.147055 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422928 3.5666613 2.2801633 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75759 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47614 -0.44915 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36754 -0.35435 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21278 Alpha virt. eigenvalues -- 0.00178 0.00837 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14032 0.17730 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26875 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54638 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64809 0.67153 0.70480 0.72808 Alpha virt. eigenvalues -- 0.78198 0.79566 0.83967 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89974 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94169 0.95472 0.98042 1.01383 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21505 1.21863 1.27782 1.42535 Alpha virt. eigenvalues -- 1.53002 1.53099 1.53241 1.60698 1.64513 Alpha virt. eigenvalues -- 1.73589 1.78195 1.81254 1.86672 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01951 2.05465 2.05804 2.06401 Alpha virt. eigenvalues -- 2.07096 2.13692 2.17972 2.25907 2.25986 Alpha virt. eigenvalues -- 2.30131 2.31341 2.35457 2.50915 2.51909 Alpha virt. eigenvalues -- 2.56668 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89331 4.11764 4.27093 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092610 0.566479 -0.042822 -0.021183 -0.023310 0.107770 2 C 0.566479 4.723775 0.566605 -0.023292 -0.041548 -0.023310 3 C -0.042822 0.566605 5.092544 0.107656 -0.023292 -0.021183 4 C -0.021183 -0.023292 0.107656 5.092544 0.566605 -0.042822 5 C -0.023310 -0.041548 -0.023292 0.566605 4.723775 0.566479 6 C 0.107770 -0.023310 -0.021183 -0.042822 0.566479 5.092610 7 H 0.364836 -0.025872 0.005212 0.000207 0.000374 -0.007186 8 H -0.054240 0.377112 -0.054237 0.000338 -0.001128 0.000340 9 H 0.000340 -0.001128 0.000338 -0.054237 0.377112 -0.054240 10 H -0.013106 -0.001340 0.001182 -0.008938 -0.035400 0.370464 11 H -0.007186 0.000374 0.000207 0.005212 -0.025872 0.364836 12 H 0.370464 -0.035400 -0.008938 0.001182 -0.001340 -0.013106 13 H 0.005212 -0.025871 0.364836 -0.007171 0.000374 0.000207 14 H -0.008939 -0.035413 0.370465 -0.013103 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013103 0.370465 -0.035413 -0.008939 16 H 0.000207 0.000374 -0.007171 0.364836 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054240 0.000340 -0.013106 -0.007186 0.370464 2 C -0.025872 0.377112 -0.001128 -0.001340 0.000374 -0.035400 3 C 0.005212 -0.054237 0.000338 0.001182 0.000207 -0.008938 4 C 0.000207 0.000338 -0.054237 -0.008938 0.005212 0.001182 5 C 0.000374 -0.001128 0.377112 -0.035400 -0.025872 -0.001340 6 C -0.007186 0.000340 -0.054240 0.370464 0.364836 -0.013106 7 H 0.567536 -0.007039 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007039 0.617635 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617635 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575618 -0.041539 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041539 0.567536 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575618 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008939 0.001183 0.000207 2 C -0.025871 -0.035413 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013103 -0.007171 4 C -0.007171 -0.013103 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035413 -0.025871 6 C 0.000207 0.001183 -0.008939 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007038 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567528 -0.041542 0.000860 -0.001468 14 H -0.041542 0.575647 -0.003856 0.000860 15 H 0.000860 -0.003856 0.575647 -0.041542 16 H -0.001468 0.000860 -0.041542 0.567528 Mulliken charges: 1 1 C -0.338313 2 C -0.020204 3 C -0.338297 4 C -0.338297 5 C -0.020204 6 C -0.338313 7 H 0.144299 8 H 0.117065 9 H 0.117065 10 H 0.145589 11 H 0.144299 12 H 0.145589 13 H 0.144290 14 H 0.145572 15 H 0.145572 16 H 0.144290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048425 2 C 0.096860 3 C -0.048435 4 C -0.048435 5 C 0.096860 6 C -0.048425 Electronic spatial extent (au): = 605.5680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= -0.0004 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6117 YY= -35.5691 ZZ= -42.4825 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2761 YY= 2.3187 ZZ= -4.5947 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2139 YYY= 0.0003 ZZZ= 0.0000 XYY= 1.5451 XXY= -0.0013 XXZ= 0.0000 XZZ= 2.5296 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8276 YYYY= -319.1180 ZZZZ= -436.1827 XXXY= 0.0015 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0230 YYZZ= -119.4765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 2.251421221197D+02 E-N=-9.924317493711D+02 KE= 2.321695423013D+02 Symmetry A' KE= 1.160493432939D+02 Symmetry A" KE= 1.161201990073D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C6H10|YQ711|03-Dec- 2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||Title Card Required||0,1|C,0.1766624829,1.2201107139,1.1033191288|C ,-0.4121077241,-0.0000284108,1.4285513488|C,0.1766640728,-1.2201404275 ,1.1034836359|C,0.1766640728,-1.2201404275,-1.1034836359|C,-0.41210772 41,-0.0000284108,-1.4285513488|C,0.1766624829,1.2201107139,-1.10331912 88|H,-0.3445965822,2.1470052806,1.3284062232|H,-1.4871819459,0.0000063 663,1.6149545898|H,-1.4871819459,0.0000063663,-1.6149545898|H,1.260497 9411,1.3002395428,-1.1131029916|H,-0.3445965822,2.1470052806,-1.328406 2232|H,1.2604979411,1.3002395428,1.1131029916|H,-0.344393389,-2.147065 7297,1.3289108905|H,1.2605150592,-1.3000843543,1.1129806247|H,1.260515 0592,-1.3000843543,-1.1129806247|H,-0.344393389,-2.1470657297,-1.32891 08905||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=3.787e -009|RMSF=1.086e-005|Dipole=0.0241324,0.0001404,0.|Quadrupole=1.692203 ,1.7238637,-3.4160667,-0.0001492,0.,0.|PG=CS [X(C6H10)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:55:14 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1766624829,1.2201107139,1.1033191288 C,0,-0.4121077241,-0.0000284108,1.4285513488 C,0,0.1766640728,-1.2201404275,1.1034836359 C,0,0.1766640728,-1.2201404275,-1.1034836359 C,0,-0.4121077241,-0.0000284108,-1.4285513488 C,0,0.1766624829,1.2201107139,-1.1033191288 H,0,-0.3445965822,2.1470052806,1.3284062232 H,0,-1.4871819459,0.0000063663,1.6149545898 H,0,-1.4871819459,0.0000063663,-1.6149545898 H,0,1.2604979411,1.3002395428,-1.1131029916 H,0,-0.3445965822,2.1470052806,-1.3284062232 H,0,1.2604979411,1.3002395428,1.1131029916 H,0,-0.344393389,-2.1470657297,1.3289108905 H,0,1.2605150592,-1.3000843543,1.1129806247 H,0,1.2605150592,-1.3000843543,-1.1129806247 H,0,-0.344393389,-2.1470657297,-1.3289108905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.207 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4993 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7215 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9393 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9511 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5158 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.269 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1437 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1474 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4929 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7255 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9354 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9694 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5007 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4256 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4929 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5007 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9694 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9354 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7255 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4256 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.269 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1474 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1437 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4993 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5158 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9511 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9393 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7215 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4245 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1914 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2643 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2101 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0484 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4959 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9876 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8885 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8885 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1239 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9876 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1239 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1883 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6831 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0286 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2667 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2281 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5165 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9783 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8982 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8982 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1234 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9783 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1234 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1883 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2667 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0286 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5165 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6831 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2281 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1914 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0484 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6658 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2643 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.4959 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2101 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220111 1.103319 2 6 0 -0.412108 -0.000028 1.428551 3 6 0 0.176664 -1.220140 1.103484 4 6 0 0.176664 -1.220140 -1.103484 5 6 0 -0.412108 -0.000028 -1.428551 6 6 0 0.176662 1.220111 -1.103319 7 1 0 -0.344597 2.147005 1.328406 8 1 0 -1.487182 0.000006 1.614955 9 1 0 -1.487182 0.000006 -1.614955 10 1 0 1.260498 1.300240 -1.113103 11 1 0 -0.344597 2.147005 -1.328406 12 1 0 1.260498 1.300240 1.113103 13 1 0 -0.344393 -2.147066 1.328911 14 1 0 1.260515 -1.300084 1.112981 15 1 0 1.260515 -1.300084 -1.112981 16 1 0 -0.344393 -2.147066 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.440251 1.393196 0.000000 4 C 3.290107 2.871677 2.206967 0.000000 5 C 2.871543 2.857103 2.871677 1.393196 0.000000 6 C 2.206638 2.871543 3.290107 2.440251 1.393257 7 H 1.086972 2.150428 3.414670 4.186105 3.495015 8 H 2.125748 1.091114 2.125734 3.412777 3.227803 9 H 3.412630 3.227803 3.412777 2.125734 1.091114 10 H 2.468531 3.308824 3.527076 2.743557 2.141918 11 H 2.654079 3.495015 4.186105 3.414670 2.150428 12 H 1.086837 2.141918 2.743557 3.527076 3.308824 13 H 3.414713 2.150415 1.086972 2.654663 3.495419 14 H 2.743394 2.141821 1.086837 2.468570 3.308655 15 H 3.526770 3.308655 2.468570 1.086837 2.141821 16 H 4.186301 3.495419 2.654663 1.086972 2.150415 6 7 8 9 10 6 C 0.000000 7 H 2.654079 0.000000 8 H 3.412630 2.448921 0.000000 9 H 2.125748 3.818177 3.229909 0.000000 10 H 1.086837 3.042089 4.084440 3.080942 0.000000 11 H 1.086972 2.656812 3.818177 2.448921 1.827484 12 H 2.468531 1.827484 3.080942 4.084440 2.226206 13 H 4.186301 4.294071 2.449021 3.818668 4.519184 14 H 3.526770 3.808572 3.080917 4.084324 3.423030 15 H 2.743394 4.518759 4.084324 3.080917 2.600324 16 H 3.414713 5.049790 3.818668 2.449021 3.808696 11 12 13 14 15 11 H 0.000000 12 H 3.042089 0.000000 13 H 5.049790 3.808696 0.000000 14 H 4.518759 2.600324 1.827494 0.000000 15 H 3.808572 3.423030 3.042358 2.225961 0.000000 16 H 4.294071 4.519184 2.657822 3.042358 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220121 1.103319 2 6 0 0.411767 0.000017 1.428551 3 6 0 -0.177004 1.220130 1.103484 4 6 0 -0.177004 1.220130 -1.103484 5 6 0 0.411767 0.000017 -1.428551 6 6 0 -0.177004 -1.220121 -1.103319 7 1 0 0.344254 -2.147016 1.328406 8 1 0 1.486841 -0.000018 1.614955 9 1 0 1.486841 -0.000018 -1.614955 10 1 0 -1.260840 -1.300249 -1.113103 11 1 0 0.344254 -2.147016 -1.328406 12 1 0 -1.260840 -1.300249 1.113103 13 1 0 0.344054 2.147055 1.328911 14 1 0 -1.260855 1.300074 1.112981 15 1 0 -1.260855 1.300074 -1.112981 16 1 0 0.344054 2.147055 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422928 3.5666613 2.2801633 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1421221197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093063 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75759 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47614 -0.44915 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36754 -0.35435 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21278 Alpha virt. eigenvalues -- 0.00178 0.00837 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14032 0.17730 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26875 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54638 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64809 0.67153 0.70480 0.72808 Alpha virt. eigenvalues -- 0.78198 0.79566 0.83967 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89974 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94169 0.95472 0.98042 1.01383 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21505 1.21863 1.27782 1.42535 Alpha virt. eigenvalues -- 1.53002 1.53099 1.53241 1.60698 1.64513 Alpha virt. eigenvalues -- 1.73589 1.78195 1.81254 1.86672 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01951 2.05465 2.05804 2.06401 Alpha virt. eigenvalues -- 2.07096 2.13692 2.17972 2.25907 2.25986 Alpha virt. eigenvalues -- 2.30131 2.31341 2.35457 2.50915 2.51909 Alpha virt. eigenvalues -- 2.56668 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89331 4.11764 4.27093 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092610 0.566479 -0.042822 -0.021183 -0.023310 0.107770 2 C 0.566479 4.723775 0.566605 -0.023292 -0.041548 -0.023310 3 C -0.042822 0.566605 5.092544 0.107656 -0.023292 -0.021183 4 C -0.021183 -0.023292 0.107656 5.092544 0.566605 -0.042822 5 C -0.023310 -0.041548 -0.023292 0.566605 4.723775 0.566479 6 C 0.107770 -0.023310 -0.021183 -0.042822 0.566479 5.092610 7 H 0.364836 -0.025872 0.005212 0.000207 0.000374 -0.007186 8 H -0.054240 0.377112 -0.054237 0.000338 -0.001128 0.000340 9 H 0.000340 -0.001128 0.000338 -0.054237 0.377112 -0.054240 10 H -0.013106 -0.001340 0.001182 -0.008938 -0.035400 0.370464 11 H -0.007186 0.000374 0.000207 0.005212 -0.025872 0.364836 12 H 0.370464 -0.035400 -0.008938 0.001182 -0.001340 -0.013106 13 H 0.005212 -0.025871 0.364836 -0.007171 0.000374 0.000207 14 H -0.008939 -0.035413 0.370465 -0.013103 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013103 0.370465 -0.035413 -0.008939 16 H 0.000207 0.000374 -0.007171 0.364836 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054240 0.000340 -0.013106 -0.007186 0.370464 2 C -0.025872 0.377112 -0.001128 -0.001340 0.000374 -0.035400 3 C 0.005212 -0.054237 0.000338 0.001182 0.000207 -0.008938 4 C 0.000207 0.000338 -0.054237 -0.008938 0.005212 0.001182 5 C 0.000374 -0.001128 0.377112 -0.035400 -0.025872 -0.001340 6 C -0.007186 0.000340 -0.054240 0.370464 0.364836 -0.013106 7 H 0.567536 -0.007039 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007039 0.617635 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617635 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575618 -0.041539 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041539 0.567536 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575618 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008939 0.001183 0.000207 2 C -0.025871 -0.035413 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013103 -0.007171 4 C -0.007171 -0.013103 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035413 -0.025871 6 C 0.000207 0.001183 -0.008939 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007038 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567528 -0.041542 0.000860 -0.001468 14 H -0.041542 0.575647 -0.003856 0.000860 15 H 0.000860 -0.003856 0.575647 -0.041542 16 H -0.001468 0.000860 -0.041542 0.567528 Mulliken charges: 1 1 C -0.338313 2 C -0.020204 3 C -0.338297 4 C -0.338297 5 C -0.020204 6 C -0.338313 7 H 0.144299 8 H 0.117065 9 H 0.117065 10 H 0.145589 11 H 0.144299 12 H 0.145589 13 H 0.144290 14 H 0.145572 15 H 0.145572 16 H 0.144290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048425 2 C 0.096860 3 C -0.048435 4 C -0.048435 5 C 0.096860 6 C -0.048425 APT charges: 1 1 C 0.081471 2 C -0.122089 3 C 0.081451 4 C 0.081451 5 C -0.122089 6 C 0.081471 7 H -0.008587 8 H 0.004160 9 H 0.004160 10 H -0.013924 11 H -0.008587 12 H -0.013924 13 H -0.008561 14 H -0.013921 15 H -0.013921 16 H -0.008561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058960 2 C -0.117929 3 C 0.058969 4 C 0.058969 5 C -0.117929 6 C 0.058960 Electronic spatial extent (au): = 605.5680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= -0.0004 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6117 YY= -35.5691 ZZ= -42.4825 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2761 YY= 2.3187 ZZ= -4.5947 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2139 YYY= 0.0003 ZZZ= 0.0000 XYY= 1.5451 XXY= -0.0013 XXZ= 0.0000 XZZ= 2.5296 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8276 YYYY= -319.1180 ZZZZ= -436.1827 XXXY= 0.0015 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0230 YYZZ= -119.4765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 2.251421221197D+02 E-N=-9.924317485063D+02 KE= 2.321695419861D+02 Symmetry A' KE= 1.160493431240D+02 Symmetry A" KE= 1.161201988621D+02 Exact polarizability: 55.244 -0.002 80.964 0.000 0.000 72.809 Approx polarizability: 81.665 -0.008 140.157 0.000 0.000 124.901 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.2988 -9.7770 0.0000 0.0005 0.0006 15.4272 Low frequencies --- 17.6329 135.5385 261.5945 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198400 1.2087942 4.5747766 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 -- -530.2988 135.4819 261.5945 Red. masses -- 9.1568 2.2436 6.7679 Frc consts -- 1.5172 0.0243 0.2729 IR Inten -- 0.3345 0.0000 0.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2678 384.8152 401.5491 Red. masses -- 4.4912 2.0932 1.7249 Frc consts -- 0.3046 0.1826 0.1639 IR Inten -- 0.0000 6.2736 2.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.8767 437.0548 747.3188 Red. masses -- 2.0925 1.8398 1.4068 Frc consts -- 0.2011 0.2071 0.4629 IR Inten -- 0.1510 0.0654 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.3080 783.0307 831.5901 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3997 0.4468 IR Inten -- 39.6671 1.7064 23.3584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.7807 960.6173 981.8375 Red. masses -- 1.1887 1.0636 1.2357 Frc consts -- 0.5238 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3186 1012.9900 1020.0789 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0929 0.2492 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.34 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.34 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.3645 1040.6944 1079.9906 Red. masses -- 1.4359 1.4131 1.3464 Frc consts -- 0.9104 0.9017 0.9253 IR Inten -- 0.1742 42.6708 0.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.42 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.42 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2506 1284.8283 1286.7044 Red. masses -- 1.3316 1.3792 2.1735 Frc consts -- 0.9172 1.3414 2.1201 IR Inten -- 7.2060 0.8677 0.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.04 0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.04 0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 -0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 -0.06 10 1 -0.02 0.09 -0.37 -0.05 -0.21 0.18 -0.07 -0.43 0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 12 1 0.02 -0.09 -0.37 -0.05 -0.21 -0.18 0.07 0.43 0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.17 0.07 -0.43 0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.17 -0.07 0.43 0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 25 26 27 A' A" A' Frequencies -- 1293.9545 1305.2428 1447.6932 Red. masses -- 2.0198 1.2586 1.3209 Frc consts -- 1.9925 1.2633 1.6311 IR Inten -- 0.5675 0.0000 4.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.03 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.03 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.02 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.02 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.42 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.42 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1203 1542.4818 1556.7020 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.20 0.03 -0.34 0.16 -0.03 0.33 -0.15 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.20 0.03 0.34 -0.16 -0.03 0.33 -0.15 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2059 1639.2757 3135.1774 Red. masses -- 1.8795 3.4712 1.0843 Frc consts -- 2.7477 5.4958 6.2796 IR Inten -- 0.2028 0.0000 8.5561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.3820 3147.9442 3151.9216 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2998 6.1786 6.2134 IR Inten -- 33.3452 0.0000 10.7435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.4108 3163.0433 3226.2773 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1983 6.2462 6.8475 IR Inten -- 31.5454 5.2487 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.34 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.34 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.07 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.02 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.02 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.07 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.3738 3237.5820 3241.3582 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8463 6.8849 6.8978 IR Inten -- 1.2080 14.5875 48.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.08 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.08 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - 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 -- 406.26345 506.00297 791.49645 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17117 0.10943 Rotational constants (GHZ): 4.44229 3.56666 2.28016 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.4 (Joules/Mol) 88.32250 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.93 376.38 488.13 553.66 577.74 (Kelvin) 581.09 628.82 1075.22 1106.86 1126.61 1196.47 1244.23 1382.11 1412.64 1423.41 1457.46 1467.66 1492.53 1497.33 1553.86 1555.68 1848.58 1851.28 1861.71 1877.95 2082.91 2100.78 2219.28 2239.74 2266.37 2358.55 4510.82 4515.43 4529.18 4534.91 4542.80 4550.91 4641.89 4643.47 4658.15 4663.59 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111340 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.521 77.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.559 11.502 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612583D-51 -51.212835 -117.921910 Total V=0 0.337235D+14 13.527933 31.149216 Vib (Bot) 0.145150D-63 -63.838183 -146.992850 Vib (Bot) 1 0.150263D+01 0.176853 0.407219 Vib (Bot) 2 0.741908D+00 -0.129650 -0.298530 Vib (Bot) 3 0.547564D+00 -0.261565 -0.602275 Vib (Bot) 4 0.468263D+00 -0.329511 -0.758726 Vib (Bot) 5 0.443368D+00 -0.353236 -0.813355 Vib (Bot) 6 0.440058D+00 -0.356490 -0.820849 Vib (Bot) 7 0.396462D+00 -0.401798 -0.925175 Vib (V=0) 0.799068D+01 0.902584 2.078276 Vib (V=0) 1 0.208364D+01 0.318822 0.734115 Vib (V=0) 2 0.139467D+01 0.144470 0.332655 Vib (V=0) 3 0.124150D+01 0.093948 0.216323 Vib (V=0) 4 0.118503D+01 0.073730 0.169770 Vib (V=0) 5 0.116826D+01 0.067541 0.155518 Vib (V=0) 6 0.116607D+01 0.066725 0.153640 Vib (V=0) 7 0.113811D+01 0.056184 0.129367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144395D+06 5.159551 11.880306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002859 0.000002915 -0.000020617 2 6 -0.000003380 0.000000721 -0.000022045 3 6 0.000010755 0.000006020 0.000033566 4 6 0.000010755 0.000006020 -0.000033566 5 6 -0.000003380 0.000000721 0.000022045 6 6 -0.000002859 0.000002915 0.000020617 7 1 -0.000001805 0.000005227 0.000002667 8 1 -0.000005484 -0.000002710 0.000008564 9 1 -0.000005484 -0.000002710 -0.000008564 10 1 0.000005576 -0.000002223 0.000003331 11 1 -0.000001805 0.000005227 -0.000002667 12 1 0.000005576 -0.000002223 -0.000003331 13 1 -0.000008378 -0.000005789 -0.000015751 14 1 0.000005574 -0.000004160 -0.000003844 15 1 0.000005574 -0.000004160 0.000003844 16 1 -0.000008378 -0.000005789 0.000015751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033566 RMS 0.000010857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020970 RMS 0.000004688 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 --- -0.03654 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02473 0.02989 0.03104 Eigenvalues --- 0.03792 0.03888 0.04162 0.04843 0.05282 Eigenvalues --- 0.05329 0.05484 0.05492 0.05598 0.05861 Eigenvalues --- 0.06504 0.06971 0.07566 0.10573 0.10823 Eigenvalues --- 0.12096 0.13132 0.17792 0.34710 0.34953 Eigenvalues --- 0.35543 0.35679 0.35877 0.36082 0.36103 Eigenvalues --- 0.36146 0.36169 0.36389 0.37922 0.43335 Eigenvalues --- 0.43576 0.51525 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D34 1 -0.57611 0.57596 -0.11800 0.11800 0.11788 D21 D38 D5 D33 D18 1 -0.11788 0.11571 -0.11571 0.11564 -0.11564 Angle between quadratic step and forces= 66.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013118 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.28D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63281 R2 4.16994 -0.00002 0.00000 0.00028 0.00028 4.17022 R3 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R4 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R5 2.63276 0.00000 0.00000 0.00006 0.00006 2.63281 R6 2.06191 0.00001 0.00000 0.00002 0.00002 2.06192 R7 4.17056 0.00000 0.00000 -0.00034 -0.00034 4.17022 R8 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R10 2.63276 0.00000 0.00000 0.00006 0.00006 2.63281 R11 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R12 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R13 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63281 R14 2.06191 0.00001 0.00000 0.00002 0.00002 2.06192 R15 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R16 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 A1 1.80640 0.00000 0.00000 -0.00009 -0.00009 1.80632 A2 2.08954 0.00000 0.00000 0.00006 0.00006 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77938 0.00000 0.00000 0.00004 0.00004 1.77942 A5 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57963 A6 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A7 2.13400 0.00000 0.00000 0.00002 0.00002 2.13401 A8 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A10 1.80629 0.00000 0.00000 0.00003 0.00003 1.80632 A11 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A12 2.07581 0.00000 0.00000 0.00007 0.00007 2.07589 A13 1.77970 -0.00001 0.00000 -0.00028 -0.00028 1.77942 A14 1.57953 0.00000 0.00000 0.00010 0.00010 1.57963 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80629 0.00000 0.00000 0.00003 0.00003 1.80632 A17 1.57953 0.00000 0.00000 0.00010 0.00010 1.57963 A18 1.77970 -0.00001 0.00000 -0.00028 -0.00028 1.77942 A19 2.07581 0.00000 0.00000 0.00007 0.00007 2.07589 A20 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13400 0.00000 0.00000 0.00002 0.00002 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A24 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A25 1.80640 0.00000 0.00000 -0.00009 -0.00009 1.80632 A26 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57963 A27 1.77938 0.00000 0.00000 0.00004 0.00004 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08954 0.00000 0.00000 0.00006 0.00006 2.08959 A30 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 1.12035 0.00000 0.00000 0.00003 0.00003 1.12038 D2 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D3 3.08340 0.00000 0.00000 0.00005 0.00005 3.08345 D4 0.31783 0.00000 0.00000 -0.00011 -0.00011 0.31772 D5 -0.59426 0.00000 0.00000 0.00027 0.00027 -0.59399 D6 2.92335 0.00000 0.00000 0.00011 0.00011 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00005 0.00005 -2.09413 D9 2.17972 0.00000 0.00000 0.00004 0.00004 2.17976 D10 -2.17972 0.00000 0.00000 -0.00004 -0.00004 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00005 -0.00005 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12030 0.00000 0.00000 -0.00008 -0.00008 -1.12038 D17 -3.08370 0.00001 0.00000 0.00026 0.00026 -3.08345 D18 0.59391 0.00000 0.00000 0.00008 0.00008 0.59399 D19 1.64526 0.00000 0.00000 0.00009 0.00009 1.64535 D20 -0.31814 0.00001 0.00000 0.00042 0.00042 -0.31772 D21 -2.92371 0.00000 0.00000 0.00024 0.00024 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00011 0.00011 2.09413 D24 -2.17989 0.00000 0.00000 0.00013 0.00013 -2.17976 D25 2.17989 0.00000 0.00000 -0.00013 -0.00013 2.17976 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00011 -0.00011 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 D31 1.12030 0.00000 0.00000 0.00008 0.00008 1.12038 D32 -1.64526 0.00000 0.00000 -0.00009 -0.00009 -1.64535 D33 -0.59391 0.00000 0.00000 -0.00008 -0.00008 -0.59399 D34 2.92371 0.00000 0.00000 -0.00024 -0.00024 2.92347 D35 3.08370 -0.00001 0.00000 -0.00026 -0.00026 3.08345 D36 0.31814 -0.00001 0.00000 -0.00042 -0.00042 0.31772 D37 -1.12035 0.00000 0.00000 -0.00003 -0.00003 -1.12038 D38 0.59426 0.00000 0.00000 -0.00027 -0.00027 0.59399 D39 -3.08340 0.00000 0.00000 -0.00005 -0.00005 -3.08345 D40 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D41 -2.92335 0.00000 0.00000 -0.00011 -0.00011 -2.92347 D42 -0.31783 0.00000 0.00000 0.00011 0.00011 -0.31772 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.068767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4993 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7215 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9511 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5158 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.269 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1437 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1474 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4929 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7255 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9354 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9694 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5007 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4256 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4929 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5007 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9694 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9354 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7255 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4256 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.269 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1474 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1437 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4993 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5158 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9511 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9393 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7215 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1914 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2643 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2101 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0484 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4959 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9876 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8885 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8885 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9876 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1883 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6831 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0286 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2667 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2281 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5165 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9783 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8982 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1234 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9783 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1234 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1883 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2667 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0286 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5165 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6831 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2281 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1914 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0484 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6658 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2643 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4959 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C6H10|YQ711|03-Dec -2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.1766624829,1.2201107139,1.103319 1288|C,-0.4121077241,-0.0000284108,1.4285513488|C,0.1766640728,-1.2201 404275,1.1034836359|C,0.1766640728,-1.2201404275,-1.1034836359|C,-0.41 21077241,-0.0000284108,-1.4285513488|C,0.1766624829,1.2201107139,-1.10 33191288|H,-0.3445965822,2.1470052806,1.3284062232|H,-1.4871819459,0.0 000063663,1.6149545898|H,-1.4871819459,0.0000063663,-1.6149545898|H,1. 2604979411,1.3002395428,-1.1131029916|H,-0.3445965822,2.1470052806,-1. 3284062232|H,1.2604979411,1.3002395428,1.1131029916|H,-0.344393389,-2. 1470657297,1.3289108905|H,1.2605150592,-1.3000843543,1.1129806247|H,1. 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80,-0.00000523,0.00000267,-0.00000558,0.00000222,0.00000333,0.00000838 ,0.00000579,0.00001575,-0.00000557,0.00000416,0.00000384,-0.00000557,0 .00000416,-0.00000384,0.00000838,0.00000579,-0.00001575|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:56:09 2013.