Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19164. 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 21-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.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; --------------------------------------------------- Diels Alder Transition State Optimisation (Hessian) --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.65914 1.03696 0. C -1.24297 0.8754 -0.27437 C -2.19146 3.49889 -0.27429 C -3.17688 2.4692 0.00078 H -3.03243 0.49026 -0.9032 H -3.81458 2.65142 -0.9015 H -2.56081 4.50307 -0.26391 H -0.88489 -0.13286 -0.26396 C -0.96343 3.14755 1.51694 H -0.10704 3.86896 1.5298 H -1.57739 3.33831 2.43381 C -0.52423 1.93047 1.51734 H 0.59548 1.92252 1.53126 H -0.87555 1.39163 2.43398 H -0.88489 1.37354 -1.15103 H -1.59803 3.34466 -1.15119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4515 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.8017 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 115.439 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 96.3972 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 115.439 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 109.5515 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 109.552 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 109.5515 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.4394 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 96.3938 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 115.4394 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.5522 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 109.5527 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 109.5522 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.8643 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 96.8043 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.8739 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2657 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2481 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2484 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2657 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.4398 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 64.2107 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -51.0183 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -64.1124 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -179.3414 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 65.4295 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0592 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 108.6773 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -108.5631 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -59.5458 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.245 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 61.6849 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -179.4469 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 59.3438 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -58.2163 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 60.3553 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -60.8539 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -178.414 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -179.5049 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 64.0504 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -64.2769 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 179.2784 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 50.9511 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -65.4936 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) -179.299 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -61.737 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 59.472 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -59.3987 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 58.1633 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 179.3723 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 60.8008 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 178.3627 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -60.4283 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) 0.0526 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 120.7959 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -120.7019 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -120.6988 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0445 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.5467 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 120.7962 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -118.4605 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.659138 1.036961 0.000000 2 6 0 -1.242967 0.875395 -0.274368 3 6 0 -2.191458 3.498894 -0.274291 4 6 0 -3.176876 2.469203 0.000781 5 1 0 -3.032430 0.490264 -0.903203 6 1 0 -3.814583 2.651425 -0.901503 7 1 0 -2.560814 4.503070 -0.263912 8 1 0 -0.884887 -0.132856 -0.263964 9 6 0 -0.963432 3.147546 1.516939 10 1 0 -0.107039 3.868959 1.529795 11 1 0 -1.577394 3.338306 2.433809 12 6 0 -0.524227 1.930472 1.517343 13 1 0 0.595483 1.922521 1.531258 14 1 0 -0.875550 1.391634 2.433980 15 1 0 -0.884887 1.373539 -1.151027 16 1 0 -1.598033 3.344657 -1.151193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451524 0.000000 3 C 2.520927 2.789692 0.000000 4 C 1.522948 2.521098 1.451542 0.000000 5 H 1.119821 1.935443 3.186631 2.180425 0.000000 6 H 2.180425 3.187599 1.935492 1.119818 2.298344 7 H 3.477532 3.859644 1.070000 2.141543 4.090687 8 H 2.141521 1.070000 3.859643 3.477645 2.325692 9 C 3.103400 2.906818 2.200000 2.767349 4.147166 10 H 4.107760 3.675154 2.781453 3.704200 5.088514 11 H 3.519913 3.675866 2.781487 3.038636 4.622134 12 C 2.767406 2.200000 2.906813 3.102698 3.771515 13 H 3.704257 2.781484 3.675868 4.107543 4.597794 14 H 3.038295 2.781482 3.675172 3.518197 4.074480 15 H 2.141521 1.070000 2.644415 2.789329 2.335280 16 H 2.788665 2.644267 1.070000 2.141543 3.204146 6 7 8 9 10 6 H 0.000000 7 H 2.325306 0.000000 8 H 4.091674 4.929558 0.000000 9 C 3.771480 2.749637 3.733473 0.000000 10 H 4.597769 3.104914 4.453891 1.119826 0.000000 11 H 4.074448 3.098627 4.450451 1.119817 1.805762 12 C 4.146930 3.733472 2.749627 1.293898 1.982911 13 H 5.089038 4.454669 3.104656 1.982702 2.069339 14 H 4.620653 4.449693 3.098880 1.982906 2.746871 15 H 3.205990 3.659189 1.748173 3.204889 3.744193 16 H 2.335810 1.748180 3.659078 2.749637 3.112179 11 12 13 14 15 11 H 0.000000 12 C 1.982692 0.000000 13 H 2.745987 1.119825 0.000000 14 H 2.069328 1.119820 1.805737 0.000000 15 H 4.146195 2.749627 3.112480 3.585065 0.000000 16 H 3.585068 3.205318 3.745602 4.146052 2.096159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209602 -0.761380 -0.553747 2 6 0 0.442695 -1.394863 0.503360 3 6 0 0.442552 1.394829 0.503358 4 6 0 1.208980 0.761568 -0.554254 5 1 0 2.212514 -1.148562 -0.240289 6 1 0 2.211872 1.149781 -0.242019 7 1 0 0.439998 2.464762 0.491693 8 1 0 0.440287 -2.464795 0.491550 9 6 0 -1.524473 0.646833 -0.137979 10 1 0 -2.314934 1.034056 0.554293 11 1 0 -1.755546 1.034988 -1.162641 12 6 0 -1.524132 -0.647064 -0.138816 13 1 0 -2.315012 -1.035282 0.552417 14 1 0 -1.754227 -1.034339 -1.164034 15 1 0 0.651654 -1.048155 1.493829 16 1 0 0.652056 1.048004 1.493672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4211776 3.4627439 2.3416267 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8620246090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.338644142 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0103 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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 1.70D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-02 4.33D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.77D-04 2.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.17D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-10 2.95D-06. 30 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-13 6.15D-08. 1 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 256 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20308 -10.20307 -10.19152 -10.19127 -10.19075 Alpha occ. eigenvalues -- -10.18959 -0.80592 -0.77391 -0.71738 -0.60779 Alpha occ. eigenvalues -- -0.55092 -0.51051 -0.46932 -0.46086 -0.43323 Alpha occ. eigenvalues -- -0.40785 -0.39506 -0.37716 -0.35280 -0.30796 Alpha occ. eigenvalues -- -0.29731 -0.21370 -0.20601 Alpha virt. eigenvalues -- -0.06344 -0.03534 0.07270 0.08684 0.10357 Alpha virt. eigenvalues -- 0.11269 0.13368 0.16158 0.17356 0.19376 Alpha virt. eigenvalues -- 0.20396 0.24399 0.24625 0.25681 0.29241 Alpha virt. eigenvalues -- 0.34142 0.36892 0.44367 0.47965 0.54074 Alpha virt. eigenvalues -- 0.57431 0.58107 0.59414 0.60674 0.62844 Alpha virt. eigenvalues -- 0.62948 0.68055 0.71661 0.72903 0.74941 Alpha virt. eigenvalues -- 0.77504 0.78845 0.80739 0.82630 0.85733 Alpha virt. eigenvalues -- 0.87450 0.89028 0.89251 0.90233 0.91862 Alpha virt. eigenvalues -- 0.94292 0.95039 0.97275 0.98542 1.06130 Alpha virt. eigenvalues -- 1.10339 1.11968 1.22010 1.28268 1.39661 Alpha virt. eigenvalues -- 1.41460 1.46288 1.52819 1.57355 1.67889 Alpha virt. eigenvalues -- 1.67984 1.75885 1.78755 1.85727 1.87156 Alpha virt. eigenvalues -- 1.99127 2.01060 2.03311 2.06382 2.11576 Alpha virt. eigenvalues -- 2.13938 2.18933 2.20235 2.21237 2.26282 Alpha virt. eigenvalues -- 2.27944 2.34263 2.40359 2.44786 2.46421 Alpha virt. eigenvalues -- 2.50896 2.52228 2.58032 2.71935 2.80156 Alpha virt. eigenvalues -- 2.80983 4.11048 4.24131 4.28517 4.31878 Alpha virt. eigenvalues -- 4.41365 4.57236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091765 0.413076 -0.056703 0.500511 0.364217 -0.037010 2 C 0.413076 5.140914 -0.024576 -0.056703 -0.092505 0.007095 3 C -0.056703 -0.024576 5.140882 0.413104 0.007098 -0.092503 4 C 0.500511 -0.056703 0.413104 5.091674 -0.037002 0.364236 5 H 0.364217 -0.092505 0.007098 -0.037002 0.624445 -0.007279 6 H -0.037010 0.007095 -0.092503 0.364236 -0.007279 0.624469 7 H 0.006854 0.000448 0.364156 -0.041792 -0.000210 -0.002652 8 H -0.041803 0.364166 0.000448 0.006850 -0.002651 -0.000209 9 C -0.011942 -0.017486 0.202689 -0.011790 0.000343 0.003157 10 H 0.000006 0.001805 -0.007239 0.000616 0.000004 -0.000043 11 H 0.000385 0.001692 -0.008122 -0.002052 0.000009 0.000077 12 C -0.011788 0.202755 -0.017498 -0.011952 0.003156 0.000343 13 H 0.000615 -0.007233 0.001812 0.000006 -0.000043 0.000004 14 H -0.002043 -0.008131 0.001685 0.000389 0.000077 0.000009 15 H -0.046014 0.364455 0.000633 -0.022612 0.007046 -0.000355 16 H -0.022652 0.000632 0.364516 -0.046019 -0.000353 0.007037 7 8 9 10 11 12 1 C 0.006854 -0.041803 -0.011942 0.000006 0.000385 -0.011788 2 C 0.000448 0.364166 -0.017486 0.001805 0.001692 0.202755 3 C 0.364156 0.000448 0.202689 -0.007239 -0.008122 -0.017498 4 C -0.041792 0.006850 -0.011790 0.000616 -0.002052 -0.011952 5 H -0.000210 -0.002651 0.000343 0.000004 0.000009 0.003156 6 H -0.002652 -0.000209 0.003157 -0.000043 0.000077 0.000343 7 H 0.589259 -0.000006 -0.005899 -0.000210 -0.000212 0.000947 8 H -0.000006 0.589252 0.000948 -0.000039 -0.000049 -0.005912 9 C -0.005899 0.000948 5.050339 0.381605 0.386482 0.425355 10 H -0.000210 -0.000039 0.381605 0.608834 -0.047687 -0.058591 11 H -0.000212 -0.000049 0.386482 -0.047687 0.599096 -0.059003 12 C 0.000947 -0.005912 0.425355 -0.058591 -0.059003 5.050320 13 H -0.000039 -0.000209 -0.058602 -0.025360 0.010550 0.381579 14 H -0.000049 -0.000211 -0.058974 0.010547 -0.024595 0.386500 15 H -0.000358 -0.057417 -0.003187 0.000336 0.000031 -0.005319 16 H -0.057427 -0.000358 -0.005329 -0.000535 0.000514 -0.003179 13 14 15 16 1 C 0.000615 -0.002043 -0.046014 -0.022652 2 C -0.007233 -0.008131 0.364455 0.000632 3 C 0.001812 0.001685 0.000633 0.364516 4 C 0.000006 0.000389 -0.022612 -0.046019 5 H -0.000043 0.000077 0.007046 -0.000353 6 H 0.000004 0.000009 -0.000355 0.007037 7 H -0.000039 -0.000049 -0.000358 -0.057427 8 H -0.000209 -0.000211 -0.057417 -0.000358 9 C -0.058602 -0.058974 -0.003187 -0.005329 10 H -0.025360 0.010547 0.000336 -0.000535 11 H 0.010550 -0.024595 0.000031 0.000514 12 C 0.381579 0.386500 -0.005319 -0.003179 13 H 0.608845 -0.047688 -0.000536 0.000334 14 H -0.047688 0.599046 0.000514 0.000031 15 H -0.000536 0.000514 0.589137 0.017748 16 H 0.000334 0.000031 0.017748 0.589140 Mulliken charges: 1 1 C -0.147474 2 C -0.290405 3 C -0.290381 4 C -0.147464 5 H 0.133650 6 H 0.133625 7 H 0.147187 8 H 0.147200 9 C -0.277711 10 H 0.135951 11 H 0.142883 12 C -0.277714 13 H 0.135964 14 H 0.142892 15 H 0.155897 16 H 0.155899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013823 2 C 0.012692 3 C 0.012704 4 C -0.013839 9 C 0.001124 12 C 0.001142 APT charges: 1 1 C -0.483130 2 C -0.824930 3 C -0.824920 4 C -0.483588 5 H 0.395127 6 H 0.395358 7 H 0.527215 8 H 0.527202 9 C -0.992257 10 H 0.522497 11 H 0.464641 12 C -0.992213 13 H 0.522525 14 H 0.464597 15 H 0.390929 16 H 0.390948 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088003 2 C 0.093201 3 C 0.093242 4 C -0.088231 9 C -0.005118 12 C -0.005091 Electronic spatial extent (au): = 611.7049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2923 Y= 0.0004 Z= 1.5782 Tot= 1.6050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6821 YY= -38.6535 ZZ= -39.3943 XY= 0.0022 XZ= 3.4654 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2278 YY= -0.7435 ZZ= -1.4843 XY= 0.0022 XZ= 3.4654 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1923 YYY= 0.0027 ZZZ= 5.2695 XYY= 2.7809 XXY= 0.0024 XXZ= 3.9790 XZZ= -3.9808 YZZ= -0.0008 YYZ= 3.5483 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.8906 YYYY= -310.7138 ZZZZ= -115.4069 XXXY= 0.0145 XXXZ= 6.7260 YYYX= 0.0085 YYYZ= -0.0019 ZZZX= 11.9501 ZZZY= 0.0013 XXYY= -122.3683 XXZZ= -88.6213 YYZZ= -74.9616 XXYZ= -0.0101 YYXZ= 5.9675 ZZXY= 0.0000 N-N= 2.238620246090D+02 E-N=-9.892267670512D+02 KE= 2.319402397577D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 143.553 -0.040 174.915 0.328 -0.016 88.647 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012813577 0.087341681 -0.069599784 2 6 0.006132406 0.006423313 0.080019810 3 6 0.008836233 -0.001005329 0.080035477 4 6 0.045935662 -0.075313390 -0.069810961 5 1 -0.032605089 -0.012794335 0.032491110 6 1 -0.033179460 -0.011035976 0.032507145 7 1 -0.003469004 0.015719293 0.005534290 8 1 0.007375167 -0.014310894 0.005515562 9 6 -0.056288165 0.183134584 -0.005409886 10 1 -0.021975318 0.003719944 -0.013007747 11 1 -0.007476830 0.011526046 -0.026500682 12 6 0.073666032 -0.176866157 -0.005318907 13 1 -0.014508764 -0.016926662 -0.013011247 14 1 0.001614497 -0.013623407 -0.026503551 15 1 0.013718881 0.022675325 -0.003467316 16 1 0.025037330 -0.008664036 -0.003473312 ------------------------------------------------------------------- Cartesian Forces: Max 0.183134584 RMS 0.050294036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188944511 RMS 0.026781099 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04987 -0.00915 -0.00095 0.01035 0.01091 Eigenvalues --- 0.01397 0.01779 0.02352 0.02894 0.03095 Eigenvalues --- 0.03661 0.03983 0.04026 0.04204 0.04332 Eigenvalues --- 0.04708 0.04864 0.05205 0.05229 0.06240 Eigenvalues --- 0.07174 0.07652 0.08178 0.08723 0.09945 Eigenvalues --- 0.13176 0.16467 0.18638 0.25125 0.28059 Eigenvalues --- 0.28561 0.28723 0.28838 0.28929 0.29465 Eigenvalues --- 0.33657 0.34759 0.38783 0.38945 0.39893 Eigenvalues --- 0.40040 0.82992 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D24 D6 1 0.61122 0.61096 0.16848 -0.16835 0.14167 D25 R2 A6 A12 D2 1 -0.14167 0.11283 0.10004 0.10002 0.09210 RFO step: Lambda0=5.606158508D-02 Lambda=-1.31632559D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.04390718 RMS(Int)= 0.00527053 Iteration 2 RMS(Cart)= 0.00712681 RMS(Int)= 0.00053395 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00053391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74298 0.01789 0.00000 -0.01667 -0.01707 2.72591 R2 2.87795 -0.06342 0.00000 -0.04483 -0.04504 2.83291 R3 2.11616 -0.00909 0.00000 -0.00727 -0.00727 2.10888 R4 2.02201 0.01601 0.00000 0.00875 0.00875 2.03076 R5 4.15740 -0.05190 0.00000 0.24972 0.24983 4.40723 R6 2.02201 0.01799 0.00000 0.00886 0.00886 2.03087 R7 2.74302 0.01786 0.00000 -0.00708 -0.00687 2.73615 R8 2.02201 0.01600 0.00000 0.00962 0.00962 2.03162 R9 4.15740 -0.05188 0.00000 -0.00307 -0.00304 4.15435 R10 2.02201 0.01798 0.00000 0.00943 0.00943 2.03144 R11 2.11615 -0.00909 0.00000 -0.01001 -0.01001 2.10614 R12 2.11617 -0.01456 0.00000 -0.01209 -0.01209 2.10407 R13 2.11615 -0.01563 0.00000 -0.01464 -0.01464 2.10151 R14 2.44511 0.18894 0.00000 0.04514 0.04536 2.49047 R15 2.11616 -0.01455 0.00000 -0.01592 -0.01592 2.10025 R16 2.11615 -0.01564 0.00000 -0.01494 -0.01494 2.10121 A1 2.02245 0.01262 0.00000 0.01185 0.01167 2.03412 A2 1.68951 0.03491 0.00000 0.03451 0.03423 1.72373 A3 1.92433 -0.01241 0.00000 0.00291 0.00253 1.92686 A4 2.01479 0.00576 0.00000 0.02140 0.02064 2.03543 A5 1.68245 0.01930 0.00000 -0.02037 -0.02019 1.66226 A6 2.01479 -0.00934 0.00000 0.02994 0.02852 2.04331 A7 1.91203 -0.01607 0.00000 -0.01159 -0.01122 1.90082 A8 1.91204 0.00825 0.00000 0.02020 0.01861 1.93065 A9 1.91203 -0.00963 0.00000 -0.05422 -0.05414 1.85790 A10 2.01480 0.00576 0.00000 0.00269 0.00224 2.01704 A11 1.68239 0.01933 0.00000 0.00735 0.00726 1.68965 A12 2.01480 -0.00936 0.00000 0.02440 0.02480 2.03960 A13 1.91205 -0.01607 0.00000 -0.02272 -0.02252 1.88953 A14 1.91205 0.00826 0.00000 0.01286 0.01197 1.92402 A15 1.91205 -0.00966 0.00000 -0.03289 -0.03322 1.87883 A16 2.02221 0.01268 0.00000 0.01129 0.01184 2.03405 A17 1.92433 -0.01241 0.00000 0.00341 0.00259 1.92692 A18 1.68955 0.03490 0.00000 0.04888 0.04828 1.73783 A19 1.91065 -0.00680 0.00000 -0.03420 -0.03408 1.87656 A20 1.91069 -0.01035 0.00000 -0.03396 -0.03443 1.87626 A21 1.91766 -0.01780 0.00000 0.01482 0.01485 1.93251 A22 1.87565 -0.00137 0.00000 0.01585 0.01467 1.89032 A23 1.92450 0.02482 0.00000 0.01836 0.01812 1.94262 A24 1.92419 0.01164 0.00000 0.01821 0.01866 1.94285 A25 1.91767 -0.01776 0.00000 -0.04729 -0.04735 1.87032 A26 1.91068 -0.00681 0.00000 -0.02456 -0.02413 1.88655 A27 1.91069 -0.01036 0.00000 -0.01617 -0.01558 1.89510 A28 1.92420 0.02483 0.00000 0.03977 0.03852 1.96271 A29 1.92450 0.01162 0.00000 0.02263 0.02139 1.94588 A30 1.87561 -0.00137 0.00000 0.02671 0.02547 1.90108 D1 3.13181 -0.00068 0.00000 -0.00696 -0.00784 3.12398 D2 1.12069 0.00480 0.00000 0.01084 0.01005 1.13074 D3 -0.89044 0.00807 0.00000 0.07514 0.07542 -0.81502 D4 -1.11897 0.01048 0.00000 0.02163 0.02130 -1.09767 D5 -3.13010 0.01596 0.00000 0.03943 0.03919 -3.09091 D6 1.14196 0.01923 0.00000 0.10373 0.10456 1.24652 D7 0.00103 -0.00002 0.00000 -0.03695 -0.03704 -0.03601 D8 1.89678 0.04242 0.00000 0.03212 0.03224 1.92902 D9 -1.89478 -0.04244 0.00000 -0.08819 -0.08834 -1.98312 D10 0.00096 0.00000 0.00000 -0.01911 -0.01906 -0.01810 D11 -1.03927 0.01741 0.00000 0.04513 0.04479 -0.99448 D12 3.12841 0.00227 0.00000 0.04148 0.04096 -3.11381 D13 1.07660 0.01394 0.00000 0.03290 0.03296 1.10956 D14 -3.13194 0.00721 0.00000 0.03485 0.03489 -3.09705 D15 1.03575 -0.00793 0.00000 0.03120 0.03106 1.06680 D16 -1.01607 0.00374 0.00000 0.02263 0.02305 -0.99301 D17 1.05340 0.01296 0.00000 0.05069 0.05071 1.10411 D18 -1.06210 -0.00219 0.00000 0.04704 0.04688 -1.01522 D19 -3.11391 0.00949 0.00000 0.03847 0.03887 -3.07504 D20 -3.13295 0.00069 0.00000 -0.00539 -0.00461 -3.13756 D21 1.11789 -0.01047 0.00000 -0.04298 -0.04307 1.07482 D22 -1.12184 -0.00477 0.00000 -0.02657 -0.02577 -1.14761 D23 3.12900 -0.01594 0.00000 -0.06416 -0.06423 3.06477 D24 0.88926 -0.00805 0.00000 -0.05201 -0.05156 0.83770 D25 -1.14308 -0.01922 0.00000 -0.08960 -0.09003 -1.23311 D26 -3.12936 -0.00229 0.00000 0.04703 0.04709 -3.08227 D27 -1.07751 -0.01396 0.00000 0.02645 0.02713 -1.05038 D28 1.03798 -0.01741 0.00000 0.03673 0.03733 1.07531 D29 -1.03670 0.00792 0.00000 0.04593 0.04550 -0.99121 D30 1.01514 -0.00375 0.00000 0.02534 0.02553 1.04067 D31 3.13064 -0.00719 0.00000 0.03563 0.03573 -3.11681 D32 1.06117 0.00217 0.00000 0.02737 0.02736 1.08853 D33 3.11302 -0.00950 0.00000 0.00679 0.00739 3.12041 D34 -1.05467 -0.01294 0.00000 0.01707 0.01759 -1.03708 D35 0.00092 -0.00001 0.00000 -0.04921 -0.04850 -0.04758 D36 2.10829 -0.00404 0.00000 -0.08476 -0.08521 2.02307 D37 -2.10664 0.01689 0.00000 -0.01311 -0.01239 -2.11904 D38 -2.10659 0.00403 0.00000 -0.02799 -0.02732 -2.13392 D39 0.00078 0.00000 0.00000 -0.06354 -0.06404 -0.06326 D40 2.06903 0.02093 0.00000 0.00812 0.00878 2.07781 D41 2.10829 -0.01690 0.00000 -0.07022 -0.06976 2.03853 D42 -2.06753 -0.02092 0.00000 -0.10577 -0.10648 -2.17400 D43 0.00073 0.00000 0.00000 -0.03412 -0.03366 -0.03293 Item Value Threshold Converged? Maximum Force 0.188945 0.000450 NO RMS Force 0.026781 0.000300 NO Maximum Displacement 0.151730 0.001800 NO RMS Displacement 0.047585 0.001200 NO Predicted change in Energy=-2.255367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667791 1.044021 -0.022680 2 6 0 -1.272734 0.843138 -0.329661 3 6 0 -2.166406 3.486881 -0.277068 4 6 0 -3.155459 2.461590 -0.018252 5 1 0 -3.112722 0.482238 -0.878152 6 1 0 -3.837902 2.640434 -0.881065 7 1 0 -2.532264 4.497748 -0.266379 8 1 0 -0.918036 -0.171186 -0.316743 9 6 0 -0.975788 3.165889 1.542908 10 1 0 -0.169167 3.933304 1.555429 11 1 0 -1.642435 3.345555 2.414691 12 6 0 -0.476765 1.946314 1.564702 13 1 0 0.633945 1.941357 1.525789 14 1 0 -0.808504 1.386488 2.466307 15 1 0 -0.877588 1.371450 -1.178016 16 1 0 -1.518616 3.334768 -1.121365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442490 0.000000 3 C 2.506724 2.791199 0.000000 4 C 1.499113 2.502202 1.447907 0.000000 5 H 1.115973 1.953624 3.206977 2.158492 0.000000 6 H 2.157433 3.180316 1.968549 1.114522 2.276776 7 H 3.464965 3.866082 1.075089 2.143800 4.103111 8 H 2.150545 1.074631 3.865418 3.467948 2.357708 9 C 3.133092 2.998310 2.198390 2.772043 4.198810 10 H 4.132978 3.784250 2.747053 3.682439 5.147494 11 H 3.505594 3.732323 2.745921 2.998307 4.604687 12 C 2.852106 2.332203 2.936043 3.153832 3.880634 13 H 3.755586 2.878229 3.671634 4.124838 4.684599 14 H 3.125586 2.885858 3.712365 3.582886 4.160829 15 H 2.155653 1.074691 2.635870 2.778877 2.424137 16 H 2.788411 2.625923 1.074993 2.158369 3.276775 6 7 8 9 10 6 H 0.000000 7 H 2.352051 0.000000 8 H 4.092589 4.940365 0.000000 9 C 3.787274 2.733128 3.820695 0.000000 10 H 4.589949 3.036743 4.573038 1.113427 0.000000 11 H 4.022347 3.050816 4.511425 1.112071 1.803967 12 C 4.214359 3.753365 2.866769 1.317901 2.010680 13 H 5.126311 4.446558 3.204124 2.022625 2.147957 14 H 4.685566 4.485405 3.191194 2.011695 2.779339 15 H 3.234496 3.652776 1.767245 3.260841 3.812699 16 H 2.432886 1.763804 3.646893 2.724249 3.056875 11 12 13 14 15 11 H 0.000000 12 C 2.009763 0.000000 13 H 2.818479 1.111402 0.000000 14 H 2.129800 1.111912 1.809175 0.000000 15 H 4.170087 2.830835 3.149616 3.645009 0.000000 16 H 3.538239 3.198158 3.685449 4.143844 2.066093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266589 -0.673533 -0.560357 2 6 0 0.595244 -1.383173 0.501003 3 6 0 0.354898 1.397608 0.518004 4 6 0 1.159437 0.821594 -0.539049 5 1 0 2.313691 -0.991656 -0.341792 6 1 0 2.145424 1.278331 -0.291302 7 1 0 0.285607 2.470460 0.516195 8 1 0 0.657210 -2.455758 0.477514 9 6 0 -1.574467 0.581540 -0.148705 10 1 0 -2.360201 0.980072 0.532115 11 1 0 -1.767474 0.972656 -1.171680 12 6 0 -1.553033 -0.736123 -0.135710 13 1 0 -2.273216 -1.165232 0.593959 14 1 0 -1.765993 -1.156945 -1.142638 15 1 0 0.739265 -1.017598 1.501290 16 1 0 0.533686 1.038195 1.515233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4088903 3.3500958 2.2919226 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4476005042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 -0.003451 -0.002444 -0.029656 Ang= -3.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.361293802 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009244098 0.077297848 -0.066318398 2 6 0.006672470 0.000817295 0.066153831 3 6 0.005295961 0.001009264 0.071013733 4 6 0.041414914 -0.065273181 -0.066537504 5 1 -0.027721635 -0.013641837 0.033173323 6 1 -0.030445385 -0.006596626 0.032367417 7 1 -0.002741837 0.011828940 0.003495631 8 1 0.005065041 -0.011015481 0.003655474 9 6 -0.047439287 0.136105596 -0.007947357 10 1 -0.017261628 0.001721273 -0.012562911 11 1 -0.006783084 0.008303119 -0.022570517 12 6 0.059444301 -0.127499426 -0.001895304 13 1 -0.011785611 -0.013285059 -0.012105580 14 1 0.000126975 -0.012357385 -0.022682571 15 1 0.013211058 0.020080464 0.001577539 16 1 0.022191845 -0.007494803 0.001183193 ------------------------------------------------------------------- Cartesian Forces: Max 0.136105596 RMS 0.040497570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139899870 RMS 0.021251330 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05075 -0.00862 -0.00028 0.01023 0.01091 Eigenvalues --- 0.01394 0.01779 0.02351 0.02892 0.03099 Eigenvalues --- 0.03660 0.03980 0.04021 0.04209 0.04330 Eigenvalues --- 0.04704 0.04862 0.05202 0.05230 0.06235 Eigenvalues --- 0.07170 0.07616 0.08175 0.08694 0.09928 Eigenvalues --- 0.13150 0.16460 0.18610 0.25103 0.28059 Eigenvalues --- 0.28559 0.28721 0.28837 0.28928 0.29472 Eigenvalues --- 0.33653 0.34755 0.38783 0.38945 0.39893 Eigenvalues --- 0.40036 0.82738 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D24 D6 1 0.61331 0.60725 0.17244 -0.17081 0.14751 D25 R2 A12 A6 D22 1 -0.14402 0.11653 0.09744 0.09418 -0.09346 RFO step: Lambda0=4.316349188D-02 Lambda=-1.08206370D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03944854 RMS(Int)= 0.00553813 Iteration 2 RMS(Cart)= 0.00758357 RMS(Int)= 0.00048215 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00048212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72591 0.01406 0.00000 -0.01832 -0.01825 2.70766 R2 2.83291 -0.05277 0.00000 -0.03653 -0.03630 2.79661 R3 2.10888 -0.00751 0.00000 -0.00659 -0.00659 2.10229 R4 2.03076 0.01211 0.00000 0.00637 0.00637 2.03713 R5 4.40723 -0.04383 0.00000 0.25304 0.25293 4.66015 R6 2.03087 0.01348 0.00000 0.00607 0.00607 2.03694 R7 2.73615 0.01363 0.00000 -0.00558 -0.00544 2.73071 R8 2.03162 0.01209 0.00000 0.00729 0.00729 2.03892 R9 4.15435 -0.04702 0.00000 -0.05322 -0.05324 4.10111 R10 2.03144 0.01351 0.00000 0.00674 0.00674 2.03819 R11 2.10614 -0.00747 0.00000 -0.00929 -0.00929 2.09685 R12 2.10407 -0.01146 0.00000 -0.00958 -0.00958 2.09450 R13 2.10151 -0.01229 0.00000 -0.01085 -0.01085 2.09066 R14 2.49047 0.13990 0.00000 0.03111 0.03089 2.52137 R15 2.10025 -0.01130 0.00000 -0.01204 -0.01204 2.08821 R16 2.10121 -0.01221 0.00000 -0.01233 -0.01233 2.08888 A1 2.03412 0.01019 0.00000 0.00954 0.00952 2.04364 A2 1.72373 0.03057 0.00000 0.03780 0.03738 1.76112 A3 1.92686 -0.00885 0.00000 0.00851 0.00769 1.93455 A4 2.03543 0.00488 0.00000 0.02202 0.02115 2.05659 A5 1.66226 0.01635 0.00000 -0.03692 -0.03681 1.62546 A6 2.04331 -0.00704 0.00000 0.02641 0.02441 2.06772 A7 1.90082 -0.01286 0.00000 -0.00597 -0.00573 1.89509 A8 1.93065 0.00676 0.00000 0.01777 0.01646 1.94711 A9 1.85790 -0.01054 0.00000 -0.04481 -0.04425 1.81365 A10 2.01704 0.00498 0.00000 -0.00262 -0.00250 2.01455 A11 1.68965 0.01609 0.00000 0.02995 0.03044 1.72010 A12 2.03960 -0.00696 0.00000 0.01963 0.01990 2.05951 A13 1.88953 -0.01273 0.00000 -0.02082 -0.02124 1.86829 A14 1.92402 0.00663 0.00000 0.00879 0.00792 1.93194 A15 1.87883 -0.01006 0.00000 -0.04247 -0.04286 1.83596 A16 2.03405 0.00991 0.00000 0.01061 0.01061 2.04466 A17 1.92692 -0.00893 0.00000 0.00714 0.00612 1.93303 A18 1.73783 0.03047 0.00000 0.04389 0.04330 1.78113 A19 1.87656 -0.00644 0.00000 -0.03240 -0.03244 1.84412 A20 1.87626 -0.00952 0.00000 -0.02213 -0.02214 1.85412 A21 1.93251 -0.01271 0.00000 0.01035 0.01023 1.94274 A22 1.89032 -0.00091 0.00000 0.01341 0.01266 1.90297 A23 1.94262 0.01946 0.00000 0.01700 0.01710 1.95972 A24 1.94285 0.00886 0.00000 0.01110 0.01111 1.95396 A25 1.87032 -0.01237 0.00000 -0.03393 -0.03417 1.83615 A26 1.88655 -0.00603 0.00000 -0.02331 -0.02270 1.86385 A27 1.89510 -0.00959 0.00000 -0.02591 -0.02555 1.86955 A28 1.96271 0.01896 0.00000 0.03200 0.03115 1.99386 A29 1.94588 0.00828 0.00000 0.02276 0.02162 1.96750 A30 1.90108 -0.00083 0.00000 0.02370 0.02238 1.92346 D1 3.12398 -0.00223 0.00000 -0.01997 -0.02057 3.10341 D2 1.13074 0.00151 0.00000 0.00162 0.00151 1.13225 D3 -0.81502 0.00630 0.00000 0.06741 0.06796 -0.74706 D4 -1.09767 0.01147 0.00000 0.01899 0.01869 -1.07898 D5 -3.09091 0.01521 0.00000 0.04059 0.04076 -3.05014 D6 1.24652 0.02000 0.00000 0.10637 0.10721 1.35373 D7 -0.03601 -0.00020 0.00000 -0.03872 -0.03862 -0.07463 D8 1.92902 0.03844 0.00000 0.02863 0.02863 1.95765 D9 -1.98312 -0.03898 0.00000 -0.09815 -0.09807 -2.08119 D10 -0.01810 -0.00034 0.00000 -0.03080 -0.03081 -0.04891 D11 -0.99448 0.01468 0.00000 -0.01226 -0.01255 -1.00703 D12 -3.11381 0.00253 0.00000 -0.01794 -0.01838 -3.13219 D13 1.10956 0.01213 0.00000 -0.01897 -0.01914 1.09042 D14 -3.09705 0.00589 0.00000 -0.01800 -0.01795 -3.11500 D15 1.06680 -0.00626 0.00000 -0.02367 -0.02378 1.04303 D16 -0.99301 0.00334 0.00000 -0.02471 -0.02454 -1.01755 D17 1.10411 0.01061 0.00000 -0.01083 -0.01046 1.09364 D18 -1.01522 -0.00154 0.00000 -0.01650 -0.01629 -1.03151 D19 -3.07504 0.00806 0.00000 -0.01754 -0.01705 -3.09209 D20 -3.13756 0.00232 0.00000 -0.01631 -0.01616 3.12947 D21 1.07482 -0.01162 0.00000 -0.05891 -0.05916 1.01566 D22 -1.14761 -0.00146 0.00000 -0.02409 -0.02411 -1.17172 D23 3.06477 -0.01540 0.00000 -0.06669 -0.06711 2.99766 D24 0.83770 -0.00599 0.00000 -0.04893 -0.04868 0.78902 D25 -1.23311 -0.01993 0.00000 -0.09153 -0.09168 -1.32478 D26 -3.08227 -0.00230 0.00000 -0.01493 -0.01524 -3.09751 D27 -1.05038 -0.01149 0.00000 -0.02706 -0.02700 -1.07739 D28 1.07531 -0.01439 0.00000 -0.02132 -0.02149 1.05382 D29 -0.99121 0.00625 0.00000 -0.01118 -0.01165 -1.00286 D30 1.04067 -0.00294 0.00000 -0.02331 -0.02341 1.01727 D31 -3.11681 -0.00584 0.00000 -0.01757 -0.01790 -3.13471 D32 1.08853 0.00155 0.00000 -0.03575 -0.03557 1.05296 D33 3.12041 -0.00764 0.00000 -0.04788 -0.04733 3.07308 D34 -1.03708 -0.01054 0.00000 -0.04214 -0.04182 -1.07890 D35 -0.04758 0.00023 0.00000 0.01727 0.01727 -0.03031 D36 2.02307 -0.00413 0.00000 -0.01454 -0.01508 2.00800 D37 -2.11904 0.01483 0.00000 0.05681 0.05728 -2.06175 D38 -2.13392 0.00398 0.00000 0.04002 0.04012 -2.09380 D39 -0.06326 -0.00038 0.00000 0.00821 0.00777 -0.05549 D40 2.07781 0.01859 0.00000 0.07956 0.08013 2.15794 D41 2.03853 -0.01436 0.00000 0.00357 0.00349 2.04202 D42 -2.17400 -0.01872 0.00000 -0.02824 -0.02886 -2.20286 D43 -0.03293 0.00025 0.00000 0.04311 0.04350 0.01057 Item Value Threshold Converged? Maximum Force 0.139900 0.000450 NO RMS Force 0.021251 0.000300 NO Maximum Displacement 0.139533 0.001800 NO RMS Displacement 0.043839 0.001200 NO Predicted change in Energy=-1.938018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663755 1.034468 -0.056606 2 6 0 -1.290506 0.813580 -0.400708 3 6 0 -2.147378 3.468411 -0.254657 4 6 0 -3.133985 2.437372 -0.027343 5 1 0 -3.176901 0.461711 -0.860502 6 1 0 -3.859154 2.626166 -0.845701 7 1 0 -2.522395 4.479967 -0.238873 8 1 0 -0.925973 -0.200868 -0.390581 9 6 0 -0.974463 3.196553 1.550943 10 1 0 -0.190603 3.979508 1.519237 11 1 0 -1.656739 3.403160 2.396979 12 6 0 -0.459479 1.967318 1.614153 13 1 0 0.644122 1.934871 1.568260 14 1 0 -0.822182 1.396747 2.488666 15 1 0 -0.867727 1.378306 -1.215703 16 1 0 -1.451113 3.332719 -1.067121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432833 0.000000 3 C 2.495987 2.793508 0.000000 4 C 1.479904 2.484858 1.445028 0.000000 5 H 1.112484 1.973249 3.235307 2.144582 0.000000 6 H 2.141298 3.175128 1.997219 1.109604 2.269483 7 H 3.453211 3.871192 1.078949 2.142657 4.118395 8 H 2.158119 1.078004 3.869615 3.459418 2.393014 9 C 3.180021 3.096350 2.170215 2.780446 4.259714 10 H 4.156083 3.862522 2.690147 3.665187 5.191920 11 H 3.555962 3.829766 2.697436 2.998723 4.644804 12 C 2.918985 2.466045 2.931678 3.173081 3.971795 13 H 3.793806 2.979415 3.669774 4.131894 4.761229 14 H 3.162442 2.984609 3.684258 3.571783 4.199514 15 H 2.165052 1.077903 2.632424 2.769432 2.509702 16 H 2.788118 2.610740 1.078561 2.171369 3.356148 6 7 8 9 10 6 H 0.000000 7 H 2.364686 0.000000 8 H 4.099123 4.947908 0.000000 9 C 3.793506 2.691967 3.913354 0.000000 10 H 4.569763 2.962881 4.654430 1.108359 0.000000 11 H 3.996164 2.976002 4.614492 1.106329 1.803375 12 C 4.247676 3.742022 2.989583 1.334250 2.032292 13 H 5.156024 4.446354 3.296004 2.052305 2.209006 14 H 4.674684 4.453811 3.294421 2.035144 2.830077 15 H 3.262314 3.648619 1.782698 3.312363 3.834664 16 H 2.519307 1.774772 3.635893 2.664582 2.948977 11 12 13 14 15 11 H 0.000000 12 C 2.026793 0.000000 13 H 2.852474 1.105031 0.000000 14 H 2.174991 1.105386 1.812945 0.000000 15 H 4.215928 2.919193 3.216505 3.704695 0.000000 16 H 3.470912 3.168105 3.645438 4.097213 2.045030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336805 -0.562291 -0.557455 2 6 0 0.781102 -1.343081 0.507707 3 6 0 0.221446 1.393767 0.519468 4 6 0 1.084416 0.895615 -0.527067 5 1 0 2.420953 -0.778959 -0.433763 6 1 0 2.024578 1.453559 -0.337286 7 1 0 0.065858 2.461434 0.522567 8 1 0 0.926972 -2.410764 0.478239 9 6 0 -1.636717 0.482015 -0.133045 10 1 0 -2.408994 0.833411 0.580095 11 1 0 -1.852270 0.901414 -1.133847 12 6 0 -1.540777 -0.848510 -0.159871 13 1 0 -2.197719 -1.365400 0.562863 14 1 0 -1.684110 -1.266713 -1.173005 15 1 0 0.848420 -0.961695 1.513633 16 1 0 0.378657 1.028631 1.522092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276715 3.2492220 2.2516948 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5161582699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999141 -0.004927 -0.001610 -0.041124 Ang= -4.75 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.380755216 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007139573 0.068066727 -0.062992751 2 6 0.006188148 -0.003775938 0.054648256 3 6 0.002762145 0.002206900 0.063043145 4 6 0.037681706 -0.053968960 -0.064078835 5 1 -0.023203030 -0.014776320 0.033916901 6 1 -0.027910007 -0.003643309 0.032009431 7 1 -0.002340205 0.008979639 0.001734667 8 1 0.003117966 -0.008746435 0.001680139 9 6 -0.037092472 0.105336696 -0.011751605 10 1 -0.013874916 0.000644278 -0.011560722 11 1 -0.006695646 0.006072974 -0.019340831 12 6 0.046235449 -0.095639288 0.004073570 13 1 -0.009422830 -0.010754192 -0.011708549 14 1 -0.000488738 -0.011522174 -0.019460348 15 1 0.012710005 0.017913035 0.005483166 16 1 0.019471999 -0.006393633 0.004304365 ------------------------------------------------------------------- Cartesian Forces: Max 0.105336696 RMS 0.033701016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107427713 RMS 0.017391877 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05200 -0.00683 -0.00009 0.01010 0.01092 Eigenvalues --- 0.01413 0.01778 0.02350 0.02885 0.03079 Eigenvalues --- 0.03656 0.03970 0.04005 0.04228 0.04325 Eigenvalues --- 0.04694 0.04859 0.05183 0.05237 0.06219 Eigenvalues --- 0.07156 0.07531 0.08167 0.08622 0.09903 Eigenvalues --- 0.13103 0.16415 0.18533 0.25105 0.28059 Eigenvalues --- 0.28554 0.28715 0.28837 0.28928 0.29483 Eigenvalues --- 0.33644 0.34743 0.38783 0.38944 0.39892 Eigenvalues --- 0.40031 0.82403 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D24 D6 1 0.60986 0.60970 0.17481 -0.17101 0.15414 D25 R2 D40 D22 A12 1 -0.14477 0.12462 0.09751 -0.09546 0.09344 RFO step: Lambda0=3.137180821D-02 Lambda=-9.31927737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04016795 RMS(Int)= 0.00535531 Iteration 2 RMS(Cart)= 0.00726760 RMS(Int)= 0.00053739 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00053736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70766 0.01103 0.00000 -0.01880 -0.01888 2.68879 R2 2.79661 -0.04198 0.00000 -0.02536 -0.02516 2.77145 R3 2.10229 -0.00620 0.00000 -0.00719 -0.00719 2.09510 R4 2.03713 0.00930 0.00000 0.00578 0.00578 2.04291 R5 4.66015 -0.03660 0.00000 0.24989 0.24983 4.90998 R6 2.03694 0.01023 0.00000 0.00511 0.00511 2.04206 R7 2.73071 0.01039 0.00000 -0.00852 -0.00827 2.72244 R8 2.03892 0.00926 0.00000 0.00671 0.00671 2.04562 R9 4.10111 -0.04193 0.00000 -0.06119 -0.06125 4.03987 R10 2.03819 0.01013 0.00000 0.00557 0.00557 2.04375 R11 2.09685 -0.00599 0.00000 -0.00883 -0.00883 2.08802 R12 2.09450 -0.00903 0.00000 -0.00825 -0.00825 2.08624 R13 2.09066 -0.00952 0.00000 -0.00957 -0.00957 2.08109 R14 2.52137 0.10743 0.00000 0.02897 0.02878 2.55015 R15 2.08821 -0.00861 0.00000 -0.01013 -0.01013 2.07807 R16 2.08888 -0.00929 0.00000 -0.00980 -0.00980 2.07908 A1 2.04364 0.00842 0.00000 0.01272 0.01273 2.05637 A2 1.76112 0.02701 0.00000 0.04377 0.04305 1.80417 A3 1.93455 -0.00656 0.00000 0.01072 0.00943 1.94397 A4 2.05659 0.00438 0.00000 0.01846 0.01777 2.07436 A5 1.62546 0.01292 0.00000 -0.03043 -0.03020 1.59526 A6 2.06772 -0.00544 0.00000 0.02195 0.01985 2.08758 A7 1.89509 -0.00989 0.00000 0.00193 0.00204 1.89713 A8 1.94711 0.00540 0.00000 0.01559 0.01448 1.96159 A9 1.81365 -0.01048 0.00000 -0.05479 -0.05432 1.75933 A10 2.01455 0.00421 0.00000 -0.00179 -0.00187 2.01268 A11 1.72010 0.01395 0.00000 0.02458 0.02504 1.74513 A12 2.05951 -0.00521 0.00000 0.01900 0.01929 2.07880 A13 1.86829 -0.01037 0.00000 -0.02196 -0.02224 1.84605 A14 1.93194 0.00526 0.00000 0.00801 0.00726 1.93920 A15 1.83596 -0.01006 0.00000 -0.03703 -0.03739 1.79857 A16 2.04466 0.00840 0.00000 0.00951 0.00993 2.05459 A17 1.93303 -0.00638 0.00000 0.00833 0.00692 1.93995 A18 1.78113 0.02607 0.00000 0.05067 0.04974 1.83087 A19 1.84412 -0.00578 0.00000 -0.03351 -0.03351 1.81061 A20 1.85412 -0.00900 0.00000 -0.03118 -0.03139 1.82273 A21 1.94274 -0.00934 0.00000 0.01671 0.01663 1.95937 A22 1.90297 -0.00063 0.00000 0.01118 0.01014 1.91311 A23 1.95972 0.01554 0.00000 0.01738 0.01739 1.97711 A24 1.95396 0.00723 0.00000 0.01431 0.01452 1.96848 A25 1.83615 -0.00853 0.00000 -0.03690 -0.03698 1.79917 A26 1.86385 -0.00587 0.00000 -0.02530 -0.02474 1.83911 A27 1.86955 -0.00879 0.00000 -0.02485 -0.02438 1.84517 A28 1.99386 0.01513 0.00000 0.03383 0.03272 2.02658 A29 1.96750 0.00577 0.00000 0.02067 0.01933 1.98683 A30 1.92346 -0.00056 0.00000 0.02206 0.02063 1.94409 D1 3.10341 -0.00295 0.00000 -0.01494 -0.01549 3.08792 D2 1.13225 -0.00037 0.00000 -0.00425 -0.00448 1.12777 D3 -0.74706 0.00547 0.00000 0.07215 0.07243 -0.67463 D4 -1.07898 0.01239 0.00000 0.03590 0.03586 -1.04312 D5 -3.05014 0.01497 0.00000 0.04659 0.04687 -3.00327 D6 1.35373 0.02081 0.00000 0.12298 0.12378 1.47752 D7 -0.07463 0.00016 0.00000 -0.03914 -0.03901 -0.11364 D8 1.95765 0.03521 0.00000 0.04017 0.04024 1.99789 D9 -2.08119 -0.03568 0.00000 -0.11245 -0.11238 -2.19358 D10 -0.04891 -0.00062 0.00000 -0.03314 -0.03313 -0.08204 D11 -1.00703 0.01282 0.00000 0.01950 0.01906 -0.98797 D12 -3.13219 0.00269 0.00000 0.01235 0.01177 -3.12041 D13 1.09042 0.01077 0.00000 0.01217 0.01191 1.10234 D14 -3.11500 0.00519 0.00000 0.01182 0.01188 -3.10313 D15 1.04303 -0.00495 0.00000 0.00467 0.00459 1.04762 D16 -1.01755 0.00314 0.00000 0.00450 0.00473 -1.01282 D17 1.09364 0.00904 0.00000 0.02144 0.02183 1.11547 D18 -1.03151 -0.00109 0.00000 0.01428 0.01454 -1.01697 D19 -3.09209 0.00699 0.00000 0.01411 0.01468 -3.07741 D20 3.12947 0.00302 0.00000 -0.01117 -0.01082 3.11864 D21 1.01566 -0.01263 0.00000 -0.06383 -0.06415 0.95151 D22 -1.17172 0.00063 0.00000 -0.02311 -0.02289 -1.19461 D23 2.99766 -0.01502 0.00000 -0.07577 -0.07622 2.92144 D24 0.78902 -0.00449 0.00000 -0.04447 -0.04406 0.74497 D25 -1.32478 -0.02015 0.00000 -0.09713 -0.09738 -1.42216 D26 -3.09751 -0.00219 0.00000 0.01843 0.01823 -3.07928 D27 -1.07739 -0.00962 0.00000 0.00168 0.00209 -1.07530 D28 1.05382 -0.01205 0.00000 0.00897 0.00914 1.06297 D29 -1.00286 0.00497 0.00000 0.01960 0.01907 -0.98379 D30 1.01727 -0.00246 0.00000 0.00285 0.00293 1.02019 D31 -3.13471 -0.00490 0.00000 0.01014 0.00998 -3.12473 D32 1.05296 0.00121 0.00000 0.00036 0.00037 1.05333 D33 3.07308 -0.00622 0.00000 -0.01639 -0.01577 3.05731 D34 -1.07890 -0.00865 0.00000 -0.00910 -0.00872 -1.08761 D35 -0.03031 0.00063 0.00000 -0.01582 -0.01550 -0.04581 D36 2.00800 -0.00395 0.00000 -0.05234 -0.05281 1.95519 D37 -2.06175 0.01335 0.00000 0.02564 0.02620 -2.03555 D38 -2.09380 0.00396 0.00000 0.00388 0.00420 -2.08960 D39 -0.05549 -0.00062 0.00000 -0.03264 -0.03311 -0.08860 D40 2.15794 0.01668 0.00000 0.04533 0.04590 2.20384 D41 2.04202 -0.01225 0.00000 -0.03455 -0.03438 2.00763 D42 -2.20286 -0.01683 0.00000 -0.07107 -0.07169 -2.27455 D43 0.01057 0.00047 0.00000 0.00691 0.00732 0.01789 Item Value Threshold Converged? Maximum Force 0.107428 0.000450 NO RMS Force 0.017392 0.000300 NO Maximum Displacement 0.139087 0.001800 NO RMS Displacement 0.044159 0.001200 NO Predicted change in Energy=-2.022271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.661494 1.029857 -0.091316 2 6 0 -1.311767 0.778461 -0.464846 3 6 0 -2.120127 3.454245 -0.236828 4 6 0 -3.109838 2.425408 -0.043306 5 1 0 -3.245204 0.442930 -0.828859 6 1 0 -3.879496 2.623537 -0.810932 7 1 0 -2.496901 4.468841 -0.215908 8 1 0 -0.949388 -0.240025 -0.457063 9 6 0 -0.984613 3.218969 1.559129 10 1 0 -0.238525 4.030954 1.505920 11 1 0 -1.702560 3.429016 2.367345 12 6 0 -0.431459 1.991987 1.657253 13 1 0 0.664922 1.948078 1.584498 14 1 0 -0.800742 1.404773 2.511215 15 1 0 -0.853531 1.372475 -1.242589 16 1 0 -1.377511 3.330480 -1.013269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422845 0.000000 3 C 2.488354 2.804507 0.000000 4 C 1.466588 2.474508 1.440654 0.000000 5 H 1.108680 1.995811 3.268687 2.136735 0.000000 6 H 2.131007 3.180772 2.028559 1.104933 2.271056 7 H 3.445174 3.883995 1.082498 2.140350 4.140485 8 H 2.162795 1.081061 3.881593 3.455905 2.423929 9 C 3.213738 3.187411 2.137805 2.777430 4.303388 10 H 4.174748 3.951516 2.628723 3.636250 5.231178 11 H 3.566585 3.898649 2.637558 2.966293 4.638122 12 C 2.992698 2.598248 2.928710 3.202104 4.061710 13 H 3.836213 3.078168 3.652707 4.138406 4.835168 14 H 3.221200 3.083887 3.673262 3.591546 4.249310 15 H 2.170609 1.080609 2.636207 2.763669 2.599100 16 H 2.791320 2.611108 1.081507 2.181957 3.443867 6 7 8 9 10 6 H 0.000000 7 H 2.381337 0.000000 8 H 4.112268 4.962497 0.000000 9 C 3.788414 2.645743 4.003862 0.000000 10 H 4.539305 2.873447 4.753935 1.103992 0.000000 11 H 3.935643 2.895757 4.691099 1.101263 1.802160 12 C 4.287162 3.729557 3.117765 1.349479 2.053659 13 H 5.181319 4.426380 3.400260 2.082492 2.271732 14 H 4.690499 4.438769 3.396783 2.057081 2.867670 15 H 3.302718 3.652700 1.796217 3.358027 3.872989 16 H 2.607802 1.784568 3.638840 2.604618 2.852063 11 12 13 14 15 11 H 0.000000 12 C 2.045723 0.000000 13 H 2.900172 1.099669 0.000000 14 H 2.220705 1.100200 1.817183 0.000000 15 H 4.240499 2.995166 3.260282 3.754314 0.000000 16 H 3.397633 3.133411 3.582033 4.057462 2.039834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387521 -0.471549 -0.552996 2 6 0 0.934983 -1.306862 0.506225 3 6 0 0.116852 1.375582 0.526546 4 6 0 1.024644 0.948707 -0.507462 5 1 0 2.487577 -0.608433 -0.535367 6 1 0 1.919121 1.584880 -0.380687 7 1 0 -0.106980 2.434626 0.537798 8 1 0 1.149832 -2.365513 0.463903 9 6 0 -1.673861 0.410184 -0.130388 10 1 0 -2.436226 0.752813 0.590862 11 1 0 -1.876206 0.850542 -1.119286 12 6 0 -1.544907 -0.932455 -0.172639 13 1 0 -2.136701 -1.498888 0.560987 14 1 0 -1.644866 -1.357172 -1.182622 15 1 0 0.927199 -0.928566 1.518424 16 1 0 0.245856 0.994076 1.530273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4507302 3.1524609 2.2105865 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6692162603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 -0.004956 -0.001277 -0.030480 Ang= -3.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.400952374 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005485137 0.059480812 -0.060143970 2 6 0.005234850 -0.006580948 0.043799742 3 6 -0.000224412 0.002623355 0.054544288 4 6 0.034260489 -0.044725709 -0.060947577 5 1 -0.018716495 -0.015281823 0.034385083 6 1 -0.025066725 -0.000739557 0.031546396 7 1 -0.001840063 0.006517824 -0.000049282 8 1 0.001168473 -0.006796724 -0.000229057 9 6 -0.028875033 0.077980388 -0.011582752 10 1 -0.010584050 -0.000243016 -0.010814800 11 1 -0.005840246 0.003972058 -0.015962634 12 6 0.035565334 -0.067135264 0.007360566 13 1 -0.007365449 -0.008308397 -0.010963883 14 1 -0.001092804 -0.010681167 -0.016663159 15 1 0.012385984 0.015512728 0.008955304 16 1 0.016475287 -0.005594557 0.006765736 ------------------------------------------------------------------- Cartesian Forces: Max 0.077980388 RMS 0.027912437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078315739 RMS 0.013972325 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05284 -0.00376 -0.00009 0.00996 0.01094 Eigenvalues --- 0.01405 0.01778 0.02346 0.02872 0.03051 Eigenvalues --- 0.03649 0.03950 0.03981 0.04241 0.04317 Eigenvalues --- 0.04675 0.04853 0.05144 0.05259 0.06172 Eigenvalues --- 0.07133 0.07466 0.08152 0.08546 0.09867 Eigenvalues --- 0.13011 0.16298 0.18400 0.24977 0.28058 Eigenvalues --- 0.28546 0.28707 0.28836 0.28928 0.29489 Eigenvalues --- 0.33632 0.34711 0.38783 0.38944 0.39892 Eigenvalues --- 0.40031 0.82261 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D24 D6 1 0.62014 0.59955 0.17818 -0.16966 0.16126 D25 R2 D40 D22 D42 1 -0.14498 0.12568 0.10227 -0.09647 -0.09106 RFO step: Lambda0=2.071716926D-02 Lambda=-8.04350215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.04511727 RMS(Int)= 0.00367061 Iteration 2 RMS(Cart)= 0.00465054 RMS(Int)= 0.00066264 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00066263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68879 0.00824 0.00000 -0.00641 -0.00610 2.68268 R2 2.77145 -0.03313 0.00000 -0.03929 -0.03918 2.73227 R3 2.09510 -0.00493 0.00000 -0.01126 -0.01126 2.08384 R4 2.04291 0.00679 0.00000 0.00553 0.00553 2.04844 R5 4.90998 -0.02965 0.00000 -0.08411 -0.08413 4.82585 R6 2.04206 0.00733 0.00000 0.00425 0.00425 2.04631 R7 2.72244 0.00710 0.00000 -0.02244 -0.02264 2.69980 R8 2.04562 0.00675 0.00000 0.00444 0.00444 2.05007 R9 4.03987 -0.03582 0.00000 0.23043 0.23039 4.27026 R10 2.04375 0.00710 0.00000 0.00326 0.00326 2.04702 R11 2.08802 -0.00459 0.00000 -0.00711 -0.00711 2.08091 R12 2.08624 -0.00681 0.00000 -0.01178 -0.01178 2.07446 R13 2.08109 -0.00715 0.00000 -0.01050 -0.01050 2.07059 R14 2.55015 0.07832 0.00000 0.01981 0.01969 2.56984 R15 2.07807 -0.00629 0.00000 -0.00649 -0.00649 2.07158 R16 2.07908 -0.00686 0.00000 -0.00897 -0.00897 2.07011 A1 2.05637 0.00674 0.00000 0.00860 0.00893 2.06530 A2 1.80417 0.02322 0.00000 0.05759 0.05588 1.86004 A3 1.94397 -0.00472 0.00000 0.02216 0.01997 1.96394 A4 2.07436 0.00356 0.00000 -0.00336 -0.00375 2.07061 A5 1.59526 0.01035 0.00000 0.02603 0.02663 1.62189 A6 2.08758 -0.00404 0.00000 0.02095 0.02144 2.10902 A7 1.89713 -0.00727 0.00000 -0.01491 -0.01515 1.88197 A8 1.96159 0.00428 0.00000 0.00631 0.00533 1.96692 A9 1.75933 -0.01054 0.00000 -0.05163 -0.05204 1.70728 A10 2.01268 0.00350 0.00000 0.02246 0.02156 2.03424 A11 1.74513 0.01186 0.00000 -0.02205 -0.02167 1.72346 A12 2.07880 -0.00383 0.00000 0.02854 0.02647 2.10527 A13 1.84605 -0.00827 0.00000 -0.00550 -0.00527 1.84078 A14 1.93920 0.00402 0.00000 0.01528 0.01363 1.95283 A15 1.79857 -0.00949 0.00000 -0.06353 -0.06319 1.73538 A16 2.05459 0.00672 0.00000 0.00716 0.00710 2.06169 A17 1.93995 -0.00421 0.00000 0.02469 0.02322 1.96317 A18 1.83087 0.02167 0.00000 0.04213 0.04095 1.87182 A19 1.81061 -0.00518 0.00000 -0.02610 -0.02554 1.78507 A20 1.82273 -0.00786 0.00000 -0.02120 -0.02074 1.80199 A21 1.95937 -0.00671 0.00000 -0.04125 -0.04142 1.91796 A22 1.91311 -0.00041 0.00000 0.02613 0.02479 1.93790 A23 1.97711 0.01218 0.00000 0.03547 0.03420 2.01130 A24 1.96848 0.00550 0.00000 0.01921 0.01784 1.98632 A25 1.79917 -0.00554 0.00000 0.02650 0.02645 1.82562 A26 1.83911 -0.00543 0.00000 -0.03953 -0.03951 1.79961 A27 1.84517 -0.00793 0.00000 -0.03409 -0.03449 1.81068 A28 2.02658 0.01152 0.00000 0.01117 0.01115 2.03774 A29 1.98683 0.00396 0.00000 0.01187 0.01235 1.99918 A30 1.94409 -0.00026 0.00000 0.01398 0.01269 1.95679 D1 3.08792 -0.00317 0.00000 0.01167 0.01111 3.09904 D2 1.12777 -0.00183 0.00000 0.01419 0.01366 1.14143 D3 -0.67463 0.00495 0.00000 0.05545 0.05491 -0.61972 D4 -1.04312 0.01327 0.00000 0.09115 0.09159 -0.95153 D5 -3.00327 0.01460 0.00000 0.09367 0.09414 -2.90913 D6 1.47752 0.02139 0.00000 0.13493 0.13538 1.61290 D7 -0.11364 0.00039 0.00000 0.04528 0.04518 -0.06846 D8 1.99789 0.03157 0.00000 0.12916 0.12940 2.12729 D9 -2.19358 -0.03215 0.00000 -0.05726 -0.05759 -2.25117 D10 -0.08204 -0.00097 0.00000 0.02662 0.02663 -0.05541 D11 -0.98797 0.01075 0.00000 -0.00759 -0.00799 -0.99596 D12 -3.12041 0.00277 0.00000 -0.01499 -0.01476 -3.13517 D13 1.10234 0.00925 0.00000 0.00325 0.00261 1.10495 D14 -3.10313 0.00434 0.00000 -0.01116 -0.01113 -3.11425 D15 1.04762 -0.00363 0.00000 -0.01856 -0.01789 1.02973 D16 -1.01282 0.00285 0.00000 -0.00032 -0.00052 -1.01334 D17 1.11547 0.00755 0.00000 0.01281 0.01222 1.12769 D18 -1.01697 -0.00042 0.00000 0.00541 0.00545 -1.01152 D19 -3.07741 0.00606 0.00000 0.02365 0.02282 -3.05459 D20 3.11864 0.00323 0.00000 0.01301 0.01377 3.13241 D21 0.95151 -0.01346 0.00000 -0.05875 -0.05858 0.89293 D22 -1.19461 0.00186 0.00000 0.00237 0.00288 -1.19174 D23 2.92144 -0.01482 0.00000 -0.06939 -0.06947 2.85197 D24 0.74497 -0.00332 0.00000 -0.07787 -0.07824 0.66672 D25 -1.42216 -0.02000 0.00000 -0.14962 -0.15059 -1.57276 D26 -3.07928 -0.00216 0.00000 -0.02655 -0.02583 -3.10511 D27 -1.07530 -0.00772 0.00000 -0.01631 -0.01610 -1.09140 D28 1.06297 -0.00991 0.00000 -0.03001 -0.02946 1.03351 D29 -0.98379 0.00374 0.00000 -0.01326 -0.01317 -0.99696 D30 1.02019 -0.00181 0.00000 -0.00303 -0.00343 1.01676 D31 -3.12473 -0.00400 0.00000 -0.01672 -0.01679 -3.14152 D32 1.05333 0.00079 0.00000 -0.02595 -0.02602 1.02731 D33 3.05731 -0.00476 0.00000 -0.01571 -0.01629 3.04102 D34 -1.08761 -0.00695 0.00000 -0.02941 -0.02965 -1.11726 D35 -0.04581 0.00090 0.00000 0.02524 0.02477 -0.02104 D36 1.95519 -0.00373 0.00000 -0.00022 -0.00067 1.95453 D37 -2.03555 0.01175 0.00000 0.04464 0.04432 -1.99124 D38 -2.08960 0.00391 0.00000 0.06320 0.06370 -2.02590 D39 -0.08860 -0.00072 0.00000 0.03773 0.03827 -0.05033 D40 2.20384 0.01476 0.00000 0.08260 0.08325 2.28709 D41 2.00763 -0.01004 0.00000 -0.01724 -0.01784 1.98980 D42 -2.27455 -0.01467 0.00000 -0.04270 -0.04327 -2.31782 D43 0.01789 0.00081 0.00000 0.00217 0.00171 0.01960 Item Value Threshold Converged? Maximum Force 0.078316 0.000450 NO RMS Force 0.013972 0.000300 NO Maximum Displacement 0.140300 0.001800 NO RMS Displacement 0.047068 0.001200 NO Predicted change in Energy=-2.192281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652755 1.055040 -0.114979 2 6 0 -1.294479 0.809757 -0.446987 3 6 0 -2.157726 3.463399 -0.299168 4 6 0 -3.114173 2.424862 -0.080637 5 1 0 -3.259279 0.421597 -0.783466 6 1 0 -3.953739 2.603792 -0.770337 7 1 0 -2.533100 4.480987 -0.276625 8 1 0 -0.933146 -0.212165 -0.435128 9 6 0 -0.951260 3.223920 1.596469 10 1 0 -0.212116 4.030508 1.506204 11 1 0 -1.678359 3.443382 2.386239 12 6 0 -0.433995 1.967850 1.660123 13 1 0 0.654488 1.877104 1.566845 14 1 0 -0.830726 1.353118 2.475433 15 1 0 -0.780756 1.426153 -1.174124 16 1 0 -1.367111 3.340686 -1.029418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419615 0.000000 3 C 2.465598 2.794434 0.000000 4 C 1.445856 2.460501 1.428673 0.000000 5 H 1.102723 2.030844 3.271166 2.127933 0.000000 6 H 2.126192 3.224094 2.046115 1.101170 2.290071 7 H 3.431845 3.878290 1.084850 2.145625 4.154861 8 H 2.159944 1.083986 3.876577 3.440415 2.435958 9 C 3.244716 3.181461 2.259724 2.851205 4.340975 10 H 4.175927 3.919146 2.714108 3.676697 5.249004 11 H 3.593010 3.887225 2.727930 3.030581 4.655913 12 C 2.984477 2.553727 3.007779 3.228383 4.042803 13 H 3.800286 2.998870 3.729193 4.149342 4.791663 14 H 3.181018 3.008463 3.729964 3.591137 4.169656 15 H 2.182635 1.082859 2.609975 2.763688 2.702744 16 H 2.777275 2.598095 1.083234 2.188868 3.487388 6 7 8 9 10 6 H 0.000000 7 H 2.405374 0.000000 8 H 4.143183 4.960912 0.000000 9 C 3.873140 2.755163 3.991790 0.000000 10 H 4.606290 2.961145 4.721115 1.097756 0.000000 11 H 3.980734 2.982961 4.677443 1.095707 1.808051 12 C 4.324368 3.804352 3.064586 1.359899 2.080260 13 H 5.217878 4.509912 3.300533 2.096000 2.322031 14 H 4.674658 4.500608 3.306352 2.070509 2.913847 15 H 3.408475 3.634312 1.803725 3.307148 3.780235 16 H 2.701996 1.796250 3.628258 2.661175 2.870409 11 12 13 14 15 11 H 0.000000 12 C 2.062251 0.000000 13 H 2.926911 1.096235 0.000000 14 H 2.257353 1.095455 1.818229 0.000000 15 H 4.189403 2.906310 3.126690 3.650631 0.000000 16 H 3.431346 3.160540 3.601321 4.064741 2.007533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349810 -0.554523 -0.529567 2 6 0 0.808325 -1.347951 0.515695 3 6 0 0.272956 1.394688 0.528797 4 6 0 1.112030 0.871386 -0.502326 5 1 0 2.422533 -0.802853 -0.589533 6 1 0 2.046412 1.453926 -0.489992 7 1 0 0.118945 2.468548 0.530418 8 1 0 0.949369 -2.422096 0.478986 9 6 0 -1.692601 0.504940 -0.142979 10 1 0 -2.396086 0.906985 0.597654 11 1 0 -1.852331 0.962218 -1.125810 12 6 0 -1.598898 -0.851294 -0.177219 13 1 0 -2.189643 -1.405567 0.561384 14 1 0 -1.676678 -1.287662 -1.178995 15 1 0 0.751483 -0.968376 1.528254 16 1 0 0.316260 0.991406 1.533230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4101658 3.1232564 2.1876790 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0634633606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 0.004216 0.001128 0.034477 Ang= 3.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.423172386 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002512966 0.043747213 -0.058353450 2 6 0.000291417 -0.009012531 0.037494030 3 6 -0.005560624 0.005482644 0.042374481 4 6 0.030257695 -0.029436206 -0.057886346 5 1 -0.014908946 -0.015412988 0.033521313 6 1 -0.021695820 0.001433512 0.032048983 7 1 -0.001946940 0.004212541 -0.001441015 8 1 0.000048802 -0.004822126 -0.001687638 9 6 -0.015144710 0.051227384 -0.003373088 10 1 -0.008225143 0.000383618 -0.010827947 11 1 -0.007105929 0.003953528 -0.013858719 12 6 0.024708878 -0.044094853 0.005359858 13 1 -0.005973643 -0.006542329 -0.010742830 14 1 -0.002311894 -0.009518920 -0.014386035 15 1 0.010232757 0.013202659 0.011655035 16 1 0.014821136 -0.004803144 0.010103371 ------------------------------------------------------------------- Cartesian Forces: Max 0.058353450 RMS 0.022399423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053445685 RMS 0.010978134 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05586 -0.00575 -0.00001 0.01042 0.01093 Eigenvalues --- 0.01561 0.01776 0.02344 0.02863 0.03084 Eigenvalues --- 0.03645 0.03934 0.03950 0.04095 0.04326 Eigenvalues --- 0.04660 0.04855 0.05059 0.05200 0.06082 Eigenvalues --- 0.07097 0.07285 0.08151 0.08427 0.09855 Eigenvalues --- 0.12936 0.16265 0.18270 0.25152 0.28058 Eigenvalues --- 0.28540 0.28704 0.28835 0.28928 0.29506 Eigenvalues --- 0.33624 0.34719 0.38785 0.38943 0.39891 Eigenvalues --- 0.40045 0.82175 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D3 D6 1 0.64101 0.55712 -0.17914 0.17803 0.16468 D25 R2 D40 D42 R7 1 -0.16192 0.15250 0.11642 -0.10573 -0.08957 RFO step: Lambda0=8.899862654D-03 Lambda=-7.03261784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04938625 RMS(Int)= 0.00186789 Iteration 2 RMS(Cart)= 0.00174010 RMS(Int)= 0.00083629 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00083629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68268 0.00224 0.00000 -0.01656 -0.01608 2.66660 R2 2.73227 -0.01785 0.00000 -0.00225 -0.00181 2.73047 R3 2.08384 -0.00327 0.00000 -0.00869 -0.00869 2.07515 R4 2.04844 0.00454 0.00000 0.00392 0.00392 2.05236 R5 4.82585 -0.02465 0.00000 -0.15553 -0.15578 4.67007 R6 2.04631 0.00455 0.00000 0.00253 0.00253 2.04884 R7 2.69980 0.00249 0.00000 -0.02931 -0.02935 2.67045 R8 2.05007 0.00460 0.00000 0.00295 0.00295 2.05302 R9 4.27026 -0.02745 0.00000 0.17964 0.17963 4.44988 R10 2.04702 0.00455 0.00000 0.00194 0.00194 2.04895 R11 2.08091 -0.00330 0.00000 -0.00687 -0.00687 2.07404 R12 2.07446 -0.00437 0.00000 -0.00790 -0.00790 2.06656 R13 2.07059 -0.00448 0.00000 -0.00681 -0.00681 2.06377 R14 2.56984 0.05345 0.00000 0.01244 0.01199 2.58183 R15 2.07158 -0.00448 0.00000 -0.00546 -0.00546 2.06612 R16 2.07011 -0.00453 0.00000 -0.00587 -0.00587 2.06424 A1 2.06530 0.00591 0.00000 0.01016 0.01046 2.07576 A2 1.86004 0.01852 0.00000 0.06131 0.05916 1.91920 A3 1.96394 -0.00309 0.00000 0.01553 0.01272 1.97666 A4 2.07061 0.00316 0.00000 -0.00072 -0.00103 2.06958 A5 1.62189 0.00784 0.00000 0.03901 0.03988 1.66177 A6 2.10902 -0.00306 0.00000 0.00999 0.01067 2.11968 A7 1.88197 -0.00489 0.00000 -0.01549 -0.01599 1.86598 A8 1.96692 0.00334 0.00000 0.00741 0.00650 1.97342 A9 1.70728 -0.01020 0.00000 -0.05578 -0.05630 1.65099 A10 2.03424 0.00326 0.00000 0.02206 0.02138 2.05561 A11 1.72346 0.00859 0.00000 -0.01987 -0.01955 1.70391 A12 2.10527 -0.00275 0.00000 0.01746 0.01494 2.12021 A13 1.84078 -0.00551 0.00000 0.00552 0.00542 1.84619 A14 1.95283 0.00314 0.00000 0.01674 0.01553 1.96837 A15 1.73538 -0.00961 0.00000 -0.07366 -0.07331 1.66207 A16 2.06169 0.00571 0.00000 0.01209 0.01186 2.07355 A17 1.96317 -0.00269 0.00000 0.01989 0.01719 1.98036 A18 1.87182 0.01773 0.00000 0.05224 0.05058 1.92240 A19 1.78507 -0.00560 0.00000 -0.03320 -0.03256 1.75252 A20 1.80199 -0.00804 0.00000 -0.04066 -0.04002 1.76197 A21 1.91796 -0.00325 0.00000 -0.02765 -0.02782 1.89014 A22 1.93790 -0.00001 0.00000 0.02290 0.02063 1.95853 A23 2.01130 0.00954 0.00000 0.03588 0.03461 2.04591 A24 1.98632 0.00402 0.00000 0.02480 0.02309 2.00941 A25 1.82562 -0.00276 0.00000 0.03285 0.03230 1.85792 A26 1.79961 -0.00557 0.00000 -0.04241 -0.04235 1.75726 A27 1.81068 -0.00813 0.00000 -0.04448 -0.04468 1.76600 A28 2.03774 0.00923 0.00000 0.01641 0.01661 2.05435 A29 1.99918 0.00318 0.00000 0.01217 0.01276 2.01194 A30 1.95679 0.00000 0.00000 0.01104 0.00916 1.96595 D1 3.09904 -0.00359 0.00000 0.00645 0.00597 3.10501 D2 1.14143 -0.00353 0.00000 0.00100 0.00044 1.14187 D3 -0.61972 0.00414 0.00000 0.04085 0.04014 -0.57957 D4 -0.95153 0.01378 0.00000 0.09223 0.09290 -0.85863 D5 -2.90913 0.01385 0.00000 0.08678 0.08737 -2.82176 D6 1.61290 0.02151 0.00000 0.12663 0.12708 1.73998 D7 -0.06846 0.00031 0.00000 0.04392 0.04346 -0.02500 D8 2.12729 0.02847 0.00000 0.14929 0.14895 2.27624 D9 -2.25117 -0.02866 0.00000 -0.06812 -0.06826 -2.31943 D10 -0.05541 -0.00050 0.00000 0.03725 0.03722 -0.01819 D11 -0.99596 0.00914 0.00000 0.00767 0.00750 -0.98846 D12 -3.13517 0.00254 0.00000 -0.00590 -0.00529 -3.14046 D13 1.10495 0.00788 0.00000 0.01584 0.01514 1.12009 D14 -3.11425 0.00378 0.00000 -0.00350 -0.00337 -3.11762 D15 1.02973 -0.00282 0.00000 -0.01707 -0.01616 1.01356 D16 -1.01334 0.00252 0.00000 0.00467 0.00426 -1.00907 D17 1.12769 0.00606 0.00000 0.01731 0.01670 1.14439 D18 -1.01152 -0.00054 0.00000 0.00373 0.00391 -1.00761 D19 -3.05459 0.00480 0.00000 0.02548 0.02434 -3.03025 D20 3.13241 0.00369 0.00000 0.02351 0.02413 -3.12665 D21 0.89293 -0.01365 0.00000 -0.06259 -0.06287 0.83006 D22 -1.19174 0.00359 0.00000 0.02621 0.02636 -1.16537 D23 2.85197 -0.01375 0.00000 -0.05989 -0.06064 2.79133 D24 0.66672 -0.00326 0.00000 -0.07020 -0.07032 0.59641 D25 -1.57276 -0.02060 0.00000 -0.15630 -0.15732 -1.73007 D26 -3.10511 -0.00236 0.00000 -0.02204 -0.02146 -3.12657 D27 -1.09140 -0.00724 0.00000 -0.02357 -0.02308 -1.11448 D28 1.03351 -0.00874 0.00000 -0.03149 -0.03081 1.00270 D29 -0.99696 0.00287 0.00000 -0.00425 -0.00439 -1.00134 D30 1.01676 -0.00201 0.00000 -0.00578 -0.00601 1.01075 D31 -3.14152 -0.00351 0.00000 -0.01370 -0.01373 3.12793 D32 1.02731 0.00078 0.00000 -0.01295 -0.01349 1.01382 D33 3.04102 -0.00411 0.00000 -0.01448 -0.01510 3.02592 D34 -1.11726 -0.00560 0.00000 -0.02240 -0.02283 -1.14009 D35 -0.02104 0.00030 0.00000 0.01454 0.01420 -0.00685 D36 1.95453 -0.00375 0.00000 -0.00759 -0.00791 1.94661 D37 -1.99124 0.01019 0.00000 0.04213 0.04201 -1.94922 D38 -2.02590 0.00373 0.00000 0.05343 0.05396 -1.97193 D39 -0.05033 -0.00031 0.00000 0.03130 0.03186 -0.01847 D40 2.28709 0.01363 0.00000 0.08102 0.08178 2.36887 D41 1.98980 -0.00946 0.00000 -0.03943 -0.04019 1.94960 D42 -2.31782 -0.01350 0.00000 -0.06156 -0.06230 -2.38012 D43 0.01960 0.00044 0.00000 -0.01184 -0.01238 0.00722 Item Value Threshold Converged? Maximum Force 0.053446 0.000450 NO RMS Force 0.010978 0.000300 NO Maximum Displacement 0.173786 0.001800 NO RMS Displacement 0.049458 0.001200 NO Predicted change in Energy=-2.511670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635929 1.075920 -0.136362 2 6 0 -1.272032 0.834601 -0.406111 3 6 0 -2.194469 3.486825 -0.348633 4 6 0 -3.115129 2.438968 -0.122029 5 1 0 -3.261748 0.402636 -0.737122 6 1 0 -4.017745 2.591303 -0.727550 7 1 0 -2.570082 4.505840 -0.320088 8 1 0 -0.910808 -0.189331 -0.381432 9 6 0 -0.924412 3.217257 1.615869 10 1 0 -0.198368 4.025959 1.494343 11 1 0 -1.671828 3.444589 2.379002 12 6 0 -0.439220 1.940314 1.641108 13 1 0 0.638886 1.803709 1.520990 14 1 0 -0.860894 1.296387 2.416204 15 1 0 -0.708474 1.467722 -1.082161 16 1 0 -1.355980 3.367289 -1.025585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411104 0.000000 3 C 2.460165 2.808645 0.000000 4 C 1.444900 2.460021 1.413142 0.000000 5 H 1.098122 2.062797 3.286675 2.132248 0.000000 6 H 2.134316 3.275404 2.066368 1.097533 2.315575 7 H 3.435469 3.894911 1.086412 2.146687 4.181938 8 H 2.153360 1.086061 3.893968 3.440098 2.450277 9 C 3.253449 3.144247 2.354778 2.902631 4.349919 10 H 4.159763 3.866425 2.769773 3.693060 5.243300 11 H 3.587080 3.837803 2.777576 3.057703 4.635898 12 C 2.955014 2.471292 3.071101 3.243115 3.998387 13 H 3.741778 2.881752 3.788966 4.146768 4.719853 14 H 3.116882 2.889247 3.771043 3.581856 4.062801 15 H 2.182459 1.084197 2.612092 2.767157 2.787950 16 H 2.771166 2.608698 1.084259 2.184674 3.536147 6 7 8 9 10 6 H 0.000000 7 H 2.434586 0.000000 8 H 4.183872 4.980119 0.000000 9 C 3.930921 2.848966 3.948953 0.000000 10 H 4.645717 3.024479 4.668486 1.093575 0.000000 11 H 3.985234 3.036149 4.626502 1.092101 1.814303 12 C 4.340527 3.868952 2.974635 1.366247 2.104629 13 H 5.230722 4.581327 3.161165 2.109744 2.374889 14 H 4.639581 4.550737 3.168062 2.081901 2.956236 15 H 3.512757 3.643694 1.810465 3.222866 3.666491 16 H 2.788544 1.807780 3.641793 2.680679 2.850254 11 12 13 14 15 11 H 0.000000 12 C 2.080061 0.000000 13 H 2.961093 1.093344 0.000000 14 H 2.296469 1.092349 1.818825 0.000000 15 H 4.100696 2.777055 2.950366 3.505873 0.000000 16 H 3.420080 3.160374 3.592954 4.047180 2.007690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301684 -0.650459 -0.494360 2 6 0 0.651592 -1.389415 0.516846 3 6 0 0.423390 1.409937 0.523373 4 6 0 1.198202 0.790688 -0.483190 5 1 0 2.331792 -1.010211 -0.618171 6 1 0 2.165851 1.299125 -0.581810 7 1 0 0.345406 2.493432 0.507603 8 1 0 0.704304 -2.473679 0.483375 9 6 0 -1.680856 0.606430 -0.163285 10 1 0 -2.325570 1.076589 0.584513 11 1 0 -1.773398 1.078513 -1.143723 12 6 0 -1.634428 -0.758939 -0.178784 13 1 0 -2.228240 -1.296230 0.565600 14 1 0 -1.688172 -1.216231 -1.169350 15 1 0 0.546617 -1.000057 1.523258 16 1 0 0.363904 0.999301 1.525101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3647119 3.1456465 2.1771885 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9963715740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999284 0.005014 0.004000 0.037288 Ang= 4.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.448019626 A.U. after 15 cycles NFock= 15 Conv=0.16D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002388274 0.038833818 -0.054339619 2 6 -0.001145164 -0.008802477 0.031165198 3 6 -0.006335079 0.006484481 0.032235721 4 6 0.026678843 -0.027633769 -0.053953667 5 1 -0.011514341 -0.014314937 0.031934119 6 1 -0.017921206 0.002912047 0.031337794 7 1 -0.001925791 0.002572874 -0.002667718 8 1 -0.000415010 -0.003360284 -0.002765695 9 6 -0.007444942 0.033781087 0.001969477 10 1 -0.006090105 0.000269055 -0.009986619 11 1 -0.006539232 0.003353600 -0.011590930 12 6 0.016842537 -0.029259017 0.004587805 13 1 -0.004676298 -0.004474890 -0.009936556 14 1 -0.002623285 -0.007585546 -0.012140349 15 1 0.008179407 0.010924111 0.012465640 16 1 0.012541393 -0.003700152 0.011685399 ------------------------------------------------------------------- Cartesian Forces: Max 0.054339619 RMS 0.019049284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035054044 RMS 0.008807413 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05557 -0.00386 -0.00001 0.01090 0.01101 Eigenvalues --- 0.01683 0.01782 0.02339 0.02842 0.03014 Eigenvalues --- 0.03637 0.03900 0.03920 0.04151 0.04321 Eigenvalues --- 0.04630 0.04853 0.05039 0.05175 0.06017 Eigenvalues --- 0.07031 0.07259 0.08145 0.08338 0.09839 Eigenvalues --- 0.12798 0.16161 0.18089 0.25120 0.28058 Eigenvalues --- 0.28534 0.28712 0.28838 0.28929 0.29508 Eigenvalues --- 0.33619 0.34723 0.38785 0.38943 0.39891 Eigenvalues --- 0.40046 0.82158 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D3 D6 1 0.63728 0.57144 -0.17743 0.17602 0.16141 D25 R2 D40 D42 R7 1 -0.15961 0.14440 0.11718 -0.10863 -0.08643 RFO step: Lambda0=4.576114491D-03 Lambda=-5.90635823D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04855089 RMS(Int)= 0.00155624 Iteration 2 RMS(Cart)= 0.00151537 RMS(Int)= 0.00075191 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00075191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66660 0.00088 0.00000 -0.01100 -0.01051 2.65609 R2 2.73047 -0.01568 0.00000 -0.02071 -0.02029 2.71017 R3 2.07515 -0.00213 0.00000 -0.00584 -0.00584 2.06932 R4 2.05236 0.00297 0.00000 0.00243 0.00243 2.05478 R5 4.67007 -0.01997 0.00000 -0.17514 -0.17539 4.49468 R6 2.04884 0.00286 0.00000 0.00103 0.00103 2.04986 R7 2.67045 0.00170 0.00000 -0.02272 -0.02279 2.64766 R8 2.05302 0.00301 0.00000 0.00128 0.00128 2.05431 R9 4.44988 -0.02033 0.00000 0.18310 0.18310 4.63298 R10 2.04895 0.00281 0.00000 0.00026 0.00026 2.04922 R11 2.07404 -0.00215 0.00000 -0.00422 -0.00422 2.06981 R12 2.06656 -0.00274 0.00000 -0.00512 -0.00512 2.06144 R13 2.06377 -0.00293 0.00000 -0.00435 -0.00435 2.05942 R14 2.58183 0.03505 0.00000 0.00690 0.00648 2.58832 R15 2.06612 -0.00296 0.00000 -0.00326 -0.00326 2.06286 R16 2.06424 -0.00313 0.00000 -0.00415 -0.00415 2.06009 A1 2.07576 0.00427 0.00000 0.01072 0.01116 2.08692 A2 1.91920 0.01422 0.00000 0.04648 0.04426 1.96346 A3 1.97666 -0.00193 0.00000 0.01600 0.01350 1.99016 A4 2.06958 0.00241 0.00000 -0.00100 -0.00120 2.06838 A5 1.66177 0.00676 0.00000 0.04545 0.04635 1.70812 A6 2.11968 -0.00210 0.00000 0.00361 0.00434 2.12402 A7 1.86598 -0.00381 0.00000 -0.02233 -0.02275 1.84324 A8 1.97342 0.00249 0.00000 0.00552 0.00480 1.97822 A9 1.65099 -0.00927 0.00000 -0.04184 -0.04244 1.60855 A10 2.05561 0.00265 0.00000 0.02052 0.02009 2.07570 A11 1.70391 0.00677 0.00000 -0.02025 -0.02022 1.68370 A12 2.12021 -0.00212 0.00000 0.00427 0.00225 2.12246 A13 1.84619 -0.00395 0.00000 0.00968 0.00956 1.85576 A14 1.96837 0.00234 0.00000 0.01583 0.01518 1.98355 A15 1.66207 -0.00886 0.00000 -0.06401 -0.06388 1.59819 A16 2.07355 0.00448 0.00000 0.01728 0.01695 2.09050 A17 1.98036 -0.00205 0.00000 0.01710 0.01439 1.99476 A18 1.92240 0.01388 0.00000 0.04076 0.03900 1.96141 A19 1.75252 -0.00488 0.00000 -0.02664 -0.02605 1.72646 A20 1.76197 -0.00675 0.00000 -0.03676 -0.03620 1.72577 A21 1.89014 -0.00203 0.00000 -0.02749 -0.02776 1.86238 A22 1.95853 -0.00004 0.00000 0.01835 0.01660 1.97513 A23 2.04591 0.00708 0.00000 0.03001 0.02891 2.07482 A24 2.00941 0.00275 0.00000 0.01873 0.01722 2.02663 A25 1.85792 -0.00187 0.00000 0.03336 0.03269 1.89061 A26 1.75726 -0.00485 0.00000 -0.03843 -0.03825 1.71901 A27 1.76600 -0.00707 0.00000 -0.04122 -0.04132 1.72468 A28 2.05435 0.00697 0.00000 0.01336 0.01349 2.06784 A29 2.01194 0.00273 0.00000 0.01093 0.01156 2.02350 A30 1.96595 -0.00008 0.00000 0.00670 0.00517 1.97112 D1 3.10501 -0.00315 0.00000 0.00134 0.00099 3.10599 D2 1.14187 -0.00365 0.00000 -0.00040 -0.00100 1.14087 D3 -0.57957 0.00346 0.00000 0.01984 0.01915 -0.56042 D4 -0.85863 0.01376 0.00000 0.08733 0.08790 -0.77073 D5 -2.82176 0.01325 0.00000 0.08559 0.08591 -2.73585 D6 1.73998 0.02037 0.00000 0.10582 0.10607 1.84605 D7 -0.02500 0.00016 0.00000 0.04330 0.04279 0.01779 D8 2.27624 0.02443 0.00000 0.14506 0.14470 2.42094 D9 -2.31943 -0.02441 0.00000 -0.05847 -0.05876 -2.37819 D10 -0.01819 -0.00014 0.00000 0.04329 0.04315 0.02496 D11 -0.98846 0.00716 0.00000 0.00998 0.00967 -0.97879 D12 -3.14046 0.00244 0.00000 -0.00070 -0.00027 -3.14073 D13 1.12009 0.00619 0.00000 0.01673 0.01602 1.13611 D14 -3.11762 0.00287 0.00000 -0.00117 -0.00109 -3.11872 D15 1.01356 -0.00185 0.00000 -0.01185 -0.01104 1.00252 D16 -1.00907 0.00190 0.00000 0.00558 0.00525 -1.00382 D17 1.14439 0.00459 0.00000 0.01395 0.01334 1.15773 D18 -1.00761 -0.00013 0.00000 0.00327 0.00339 -1.00422 D19 -3.03025 0.00363 0.00000 0.02070 0.01969 -3.01056 D20 -3.12665 0.00320 0.00000 0.02706 0.02754 -3.09911 D21 0.83006 -0.01352 0.00000 -0.06169 -0.06206 0.76800 D22 -1.16537 0.00371 0.00000 0.03332 0.03327 -1.13210 D23 2.79133 -0.01302 0.00000 -0.05542 -0.05633 2.73500 D24 0.59641 -0.00306 0.00000 -0.05555 -0.05539 0.54102 D25 -1.73007 -0.01979 0.00000 -0.14429 -0.14499 -1.87506 D26 -3.12657 -0.00253 0.00000 -0.02775 -0.02721 3.12940 D27 -1.11448 -0.00604 0.00000 -0.02713 -0.02670 -1.14118 D28 1.00270 -0.00719 0.00000 -0.03616 -0.03548 0.96722 D29 -1.00134 0.00185 0.00000 -0.01055 -0.01061 -1.01196 D30 1.01075 -0.00165 0.00000 -0.00993 -0.01011 1.00064 D31 3.12793 -0.00280 0.00000 -0.01895 -0.01888 3.10904 D32 1.01382 0.00026 0.00000 -0.01422 -0.01472 0.99910 D33 3.02592 -0.00324 0.00000 -0.01360 -0.01422 3.01170 D34 -1.14009 -0.00440 0.00000 -0.02263 -0.02299 -1.16308 D35 -0.00685 0.00000 0.00000 0.01355 0.01321 0.00637 D36 1.94661 -0.00365 0.00000 -0.00446 -0.00479 1.94182 D37 -1.94922 0.00838 0.00000 0.03737 0.03719 -1.91203 D38 -1.97193 0.00353 0.00000 0.04909 0.04951 -1.92243 D39 -0.01847 -0.00012 0.00000 0.03108 0.03151 0.01303 D40 2.36887 0.01191 0.00000 0.07292 0.07349 2.44236 D41 1.94960 -0.00812 0.00000 -0.03913 -0.03970 1.90990 D42 -2.38012 -0.01177 0.00000 -0.05714 -0.05770 -2.43782 D43 0.00722 0.00027 0.00000 -0.01530 -0.01572 -0.00849 Item Value Threshold Converged? Maximum Force 0.035054 0.000450 NO RMS Force 0.008807 0.000300 NO Maximum Displacement 0.169190 0.001800 NO RMS Displacement 0.048672 0.001200 NO Predicted change in Energy=-2.082906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621854 1.101718 -0.156598 2 6 0 -1.251293 0.863739 -0.357773 3 6 0 -2.232345 3.511255 -0.397577 4 6 0 -3.115350 2.448262 -0.166545 5 1 0 -3.254522 0.390960 -0.698497 6 1 0 -4.067614 2.575276 -0.692607 7 1 0 -2.613608 4.528691 -0.362495 8 1 0 -0.890470 -0.161031 -0.313369 9 6 0 -0.894919 3.205965 1.634360 10 1 0 -0.177780 4.014830 1.487930 11 1 0 -1.659120 3.439447 2.375402 12 6 0 -0.445163 1.912326 1.619040 13 1 0 0.621765 1.733885 1.472562 14 1 0 -0.890427 1.243929 2.356212 15 1 0 -0.648722 1.504463 -0.992630 16 1 0 -1.356809 3.396275 -1.026970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405540 0.000000 3 C 2.452684 2.823719 0.000000 4 C 1.434162 2.453975 1.401081 0.000000 5 H 1.095034 2.086274 3.297217 2.129516 0.000000 6 H 2.132815 3.312572 2.081180 1.095299 2.330749 7 H 3.433163 3.909962 1.087092 2.149029 4.200535 8 H 2.148674 1.087344 3.910678 3.432209 2.457999 9 C 3.258480 3.095419 2.451668 2.957649 4.351345 10 H 4.142969 3.806366 2.833718 3.717625 5.232517 11 H 3.578108 3.777677 2.832517 3.092660 4.613831 12 C 2.923689 2.378481 3.133262 3.256599 3.946901 13 H 3.684408 2.759643 3.847389 4.142829 4.641395 14 H 3.054878 2.764143 3.811150 3.572815 3.955724 15 H 2.180459 1.084741 2.624722 2.767206 2.848965 16 H 2.760956 2.621583 1.084399 2.175208 3.569472 6 7 8 9 10 6 H 0.000000 7 H 2.457425 0.000000 8 H 4.210159 4.996510 0.000000 9 C 3.984788 2.948038 3.889772 0.000000 10 H 4.685921 3.101835 4.603305 1.090867 0.000000 11 H 3.995036 3.097350 4.558920 1.089799 1.820176 12 C 4.348029 3.933701 2.869025 1.369678 2.123489 13 H 5.233179 4.652528 3.011164 2.119794 2.417068 14 H 4.600250 4.598955 3.016716 2.090617 2.989929 15 H 3.595202 3.661121 1.814858 3.139553 3.560464 16 H 2.852070 1.817536 3.658022 2.707810 2.845600 11 12 13 14 15 11 H 0.000000 12 C 2.092337 0.000000 13 H 2.987724 1.091619 0.000000 14 H 2.326275 1.090155 1.818686 0.000000 15 H 4.013565 2.651151 2.782794 3.367646 0.000000 16 H 3.416049 3.167739 3.595268 4.036834 2.020277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234938 -0.756602 -0.458673 2 6 0 0.466485 -1.417032 0.515418 3 6 0 0.599391 1.403556 0.513671 4 6 0 1.291697 0.676428 -0.463582 5 1 0 2.201676 -1.241706 -0.629532 6 1 0 2.287522 1.087240 -0.661688 7 1 0 0.619121 2.489723 0.473396 8 1 0 0.408502 -2.502337 0.482717 9 6 0 -1.652179 0.728807 -0.183337 10 1 0 -2.230583 1.268392 0.567854 11 1 0 -1.674102 1.203733 -1.163962 12 6 0 -1.672751 -0.640697 -0.176061 13 1 0 -2.279354 -1.148169 0.576360 14 1 0 -1.717417 -1.122114 -1.153139 15 1 0 0.337613 -1.009560 1.512424 16 1 0 0.441537 1.008042 1.510953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3602084 3.1566720 2.1685493 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2054013368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998963 0.006376 0.003537 0.044952 Ang= 5.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.468539308 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004102048 0.029028978 -0.050233971 2 6 -0.001418217 -0.008160605 0.026251843 3 6 -0.005259604 0.006955668 0.025624246 4 6 0.020127796 -0.021147767 -0.049952168 5 1 -0.009098625 -0.012808678 0.030130585 6 1 -0.014570920 0.003879701 0.030137564 7 1 -0.002006531 0.001428060 -0.003538832 8 1 -0.000515495 -0.002397187 -0.003485473 9 6 -0.003687154 0.022775650 0.004617773 10 1 -0.004544015 0.000038617 -0.009011777 11 1 -0.005868774 0.003119239 -0.009875847 12 6 0.012053968 -0.020874934 0.004030124 13 1 -0.003738633 -0.002759504 -0.008754362 14 1 -0.002453892 -0.005621942 -0.009761246 15 1 0.006038974 0.008933065 0.011723995 16 1 0.010839073 -0.002388360 0.012097546 ------------------------------------------------------------------- Cartesian Forces: Max 0.050233971 RMS 0.016264067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024018138 RMS 0.007164562 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05561 -0.00119 0.00011 0.01079 0.01109 Eigenvalues --- 0.01698 0.01800 0.02331 0.02814 0.02979 Eigenvalues --- 0.03625 0.03863 0.03896 0.04095 0.04309 Eigenvalues --- 0.04602 0.04853 0.05074 0.05163 0.05981 Eigenvalues --- 0.06927 0.07173 0.08134 0.08193 0.09819 Eigenvalues --- 0.12638 0.16102 0.17900 0.25106 0.28058 Eigenvalues --- 0.28527 0.28706 0.28838 0.28928 0.29509 Eigenvalues --- 0.33615 0.34778 0.38786 0.38943 0.39891 Eigenvalues --- 0.40046 0.82165 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D3 D25 1 0.63128 0.57664 -0.17905 0.17478 -0.16254 D6 R2 D40 D42 R7 1 0.16093 0.14974 0.11868 -0.11088 -0.08421 RFO step: Lambda0=1.935702845D-03 Lambda=-4.94699438D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.05228255 RMS(Int)= 0.00201349 Iteration 2 RMS(Cart)= 0.00198680 RMS(Int)= 0.00084296 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00084296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65609 0.00053 0.00000 -0.02165 -0.02173 2.63436 R2 2.71017 -0.00854 0.00000 -0.01236 -0.01198 2.69819 R3 2.06932 -0.00134 0.00000 -0.00627 -0.00627 2.06305 R4 2.05478 0.00194 0.00000 0.00150 0.00150 2.05629 R5 4.49468 -0.01556 0.00000 0.17300 0.17287 4.66755 R6 2.04986 0.00177 0.00000 -0.00017 -0.00017 2.04969 R7 2.64766 0.00209 0.00000 -0.00566 -0.00521 2.64245 R8 2.05431 0.00193 0.00000 0.00271 0.00271 2.05702 R9 4.63298 -0.01568 0.00000 -0.18600 -0.18610 4.44688 R10 2.04922 0.00198 0.00000 0.00066 0.00066 2.04988 R11 2.06981 -0.00136 0.00000 -0.00747 -0.00747 2.06234 R12 2.06144 -0.00175 0.00000 -0.00082 -0.00082 2.06062 R13 2.05942 -0.00193 0.00000 -0.00240 -0.00240 2.05702 R14 2.58832 0.02402 0.00000 0.01264 0.01227 2.60059 R15 2.06286 -0.00203 0.00000 -0.00402 -0.00402 2.05884 R16 2.06009 -0.00215 0.00000 -0.00337 -0.00337 2.05672 A1 2.08692 0.00303 0.00000 0.00985 0.00952 2.09645 A2 1.96346 0.01053 0.00000 0.04255 0.03969 2.00316 A3 1.99016 -0.00078 0.00000 0.02745 0.02404 2.01420 A4 2.06838 0.00183 0.00000 0.01218 0.01160 2.07999 A5 1.70812 0.00547 0.00000 -0.01574 -0.01544 1.69267 A6 2.12402 -0.00141 0.00000 0.00829 0.00644 2.13046 A7 1.84324 -0.00281 0.00000 0.02643 0.02630 1.86953 A8 1.97822 0.00177 0.00000 0.01137 0.01136 1.98958 A9 1.60855 -0.00778 0.00000 -0.07523 -0.07516 1.53339 A10 2.07570 0.00199 0.00000 -0.00709 -0.00773 2.06797 A11 1.68370 0.00506 0.00000 0.04201 0.04283 1.72653 A12 2.12246 -0.00142 0.00000 0.00786 0.00870 2.13116 A13 1.85576 -0.00251 0.00000 -0.00777 -0.00805 1.84771 A14 1.98355 0.00168 0.00000 0.00078 0.00050 1.98405 A15 1.59819 -0.00804 0.00000 -0.03946 -0.03996 1.55823 A16 2.09050 0.00308 0.00000 0.00322 0.00377 2.09427 A17 1.99476 -0.00129 0.00000 0.02242 0.01914 2.01390 A18 1.96141 0.01079 0.00000 0.04856 0.04568 2.00708 A19 1.72646 -0.00446 0.00000 -0.03520 -0.03496 1.69150 A20 1.72577 -0.00590 0.00000 -0.03019 -0.03040 1.69537 A21 1.86238 -0.00060 0.00000 0.03440 0.03383 1.89621 A22 1.97513 0.00002 0.00000 -0.00053 -0.00153 1.97361 A23 2.07482 0.00495 0.00000 0.00868 0.00867 2.08349 A24 2.02663 0.00196 0.00000 0.00995 0.01065 2.03728 A25 1.89061 -0.00119 0.00000 -0.03469 -0.03504 1.85557 A26 1.71901 -0.00402 0.00000 -0.02178 -0.02122 1.69779 A27 1.72468 -0.00582 0.00000 -0.02308 -0.02250 1.70218 A28 2.06784 0.00503 0.00000 0.02603 0.02479 2.09263 A29 2.02350 0.00225 0.00000 0.01521 0.01414 2.03764 A30 1.97112 -0.00011 0.00000 0.01296 0.01177 1.98289 D1 3.10599 -0.00282 0.00000 -0.00112 -0.00162 3.10437 D2 1.14087 -0.00367 0.00000 -0.02719 -0.02753 1.11334 D3 -0.56042 0.00245 0.00000 0.07103 0.07068 -0.48974 D4 -0.77073 0.01335 0.00000 0.11315 0.11361 -0.65712 D5 -2.73585 0.01250 0.00000 0.08707 0.08770 -2.64815 D6 1.84605 0.01862 0.00000 0.18530 0.18591 2.03196 D7 0.01779 -0.00013 0.00000 -0.04392 -0.04357 -0.02578 D8 2.42094 0.02085 0.00000 0.07476 0.07506 2.49600 D9 -2.37819 -0.02100 0.00000 -0.16559 -0.16558 -2.54377 D10 0.02496 -0.00001 0.00000 -0.04691 -0.04696 -0.02199 D11 -0.97879 0.00544 0.00000 0.04406 0.04309 -0.93570 D12 -3.14073 0.00226 0.00000 0.03952 0.03867 -3.10207 D13 1.13611 0.00472 0.00000 0.03676 0.03618 1.17229 D14 -3.11872 0.00211 0.00000 0.02830 0.02795 -3.09076 D15 1.00252 -0.00108 0.00000 0.02376 0.02353 1.02605 D16 -1.00382 0.00138 0.00000 0.02099 0.02104 -0.98278 D17 1.15773 0.00327 0.00000 0.03630 0.03675 1.19448 D18 -1.00422 0.00008 0.00000 0.03176 0.03233 -0.97189 D19 -3.01056 0.00254 0.00000 0.02900 0.02984 -2.98072 D20 -3.09911 0.00286 0.00000 -0.01982 -0.01929 -3.11840 D21 0.76800 -0.01313 0.00000 -0.12670 -0.12727 0.64072 D22 -1.13210 0.00383 0.00000 -0.00447 -0.00393 -1.13603 D23 2.73500 -0.01216 0.00000 -0.11135 -0.11191 2.62309 D24 0.54102 -0.00279 0.00000 -0.02346 -0.02266 0.51835 D25 -1.87506 -0.01878 0.00000 -0.13034 -0.13064 -2.00571 D26 3.12940 -0.00240 0.00000 0.02251 0.02233 -3.13146 D27 -1.14118 -0.00495 0.00000 0.00579 0.00643 -1.13475 D28 0.96722 -0.00561 0.00000 0.01583 0.01641 0.98363 D29 -1.01196 0.00109 0.00000 0.02995 0.02951 -0.98244 D30 1.00064 -0.00146 0.00000 0.01323 0.01362 1.01427 D31 3.10904 -0.00211 0.00000 0.02327 0.02360 3.13264 D32 0.99910 -0.00027 0.00000 0.01618 0.01605 1.01515 D33 3.01170 -0.00282 0.00000 -0.00054 0.00016 3.01186 D34 -1.16308 -0.00348 0.00000 0.00950 0.01013 -1.15295 D35 0.00637 -0.00024 0.00000 -0.03188 -0.03148 -0.02511 D36 1.94182 -0.00336 0.00000 -0.06943 -0.06983 1.87200 D37 -1.91203 0.00649 0.00000 0.01060 0.01100 -1.90103 D38 -1.92243 0.00318 0.00000 -0.01631 -0.01590 -1.93832 D39 0.01303 0.00006 0.00000 -0.05385 -0.05425 -0.04122 D40 2.44236 0.00991 0.00000 0.02618 0.02659 2.46895 D41 1.90990 -0.00683 0.00000 -0.04232 -0.04194 1.86796 D42 -2.43782 -0.00995 0.00000 -0.07986 -0.08029 -2.51812 D43 -0.00849 -0.00010 0.00000 0.00017 0.00054 -0.00795 Item Value Threshold Converged? Maximum Force 0.024018 0.000450 NO RMS Force 0.007165 0.000300 NO Maximum Displacement 0.169789 0.001800 NO RMS Displacement 0.052335 0.001200 NO Predicted change in Energy=-2.084805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619511 1.095701 -0.200798 2 6 0 -1.267023 0.827667 -0.406424 3 6 0 -2.187413 3.499659 -0.356953 4 6 0 -3.089267 2.443999 -0.190951 5 1 0 -3.302374 0.364995 -0.638538 6 1 0 -4.070817 2.600815 -0.641505 7 1 0 -2.568963 4.518576 -0.323467 8 1 0 -0.919980 -0.203203 -0.376133 9 6 0 -0.929984 3.218536 1.612141 10 1 0 -0.250814 4.057049 1.455065 11 1 0 -1.729256 3.442905 2.316212 12 6 0 -0.427319 1.937640 1.634059 13 1 0 0.634123 1.767674 1.456743 14 1 0 -0.863388 1.252632 2.358738 15 1 0 -0.629316 1.491057 -0.980625 16 1 0 -1.276930 3.394285 -0.937122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394041 0.000000 3 C 2.447469 2.826501 0.000000 4 C 1.427821 2.445308 1.398325 0.000000 5 H 1.091719 2.100142 3.338944 2.137290 0.000000 6 H 2.136791 3.325745 2.106205 1.091344 2.364192 7 H 3.425445 3.914682 1.088527 2.142929 4.229585 8 H 2.146229 1.088140 3.913814 3.427503 2.463230 9 C 3.263078 3.147134 2.353187 2.917798 4.340102 10 H 4.137897 3.863512 2.710075 3.656243 5.227471 11 H 3.554892 3.803403 2.712736 3.022136 4.547392 12 C 2.980145 2.469962 3.082525 3.266959 3.987963 13 H 3.712832 2.823005 3.774961 4.127462 4.674796 14 H 3.108026 2.826595 3.765256 3.588148 3.964873 15 H 2.173779 1.084649 2.617464 2.753732 2.920664 16 H 2.761916 2.620928 1.084749 2.178159 3.656251 6 7 8 9 10 6 H 0.000000 7 H 2.456525 0.000000 8 H 4.226193 5.001711 0.000000 9 C 3.914758 2.850076 3.957478 0.000000 10 H 4.594414 2.958040 4.685170 1.090435 0.000000 11 H 3.865244 2.971545 4.604102 1.088528 1.817839 12 C 4.346615 3.883268 2.977716 1.376171 2.134265 13 H 5.218546 4.582180 3.107897 2.139061 2.454456 14 H 4.594198 4.557368 3.098738 2.103954 3.009423 15 H 3.631872 3.655127 1.822201 3.130019 3.558112 16 H 2.919381 1.819327 3.658420 2.578759 2.686024 11 12 13 14 15 11 H 0.000000 12 C 2.103853 0.000000 13 H 3.021696 1.089490 0.000000 14 H 2.355596 1.088371 1.822471 0.000000 15 H 3.986065 2.660227 2.759267 3.356036 0.000000 16 H 3.284987 3.074837 3.468223 3.952263 2.010863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321859 -0.644201 -0.442029 2 6 0 0.635817 -1.400785 0.506801 3 6 0 0.418678 1.417335 0.519449 4 6 0 1.226125 0.780338 -0.427957 5 1 0 2.295497 -1.045370 -0.730025 6 1 0 2.142803 1.313473 -0.685834 7 1 0 0.346425 2.503165 0.494071 8 1 0 0.691435 -2.486520 0.460594 9 6 0 -1.677299 0.616369 -0.189650 10 1 0 -2.276619 1.137297 0.557677 11 1 0 -1.687421 1.106086 -1.161744 12 6 0 -1.645375 -0.759432 -0.190009 13 1 0 -2.185049 -1.315383 0.575928 14 1 0 -1.640505 -1.249043 -1.162022 15 1 0 0.400109 -1.012729 1.491848 16 1 0 0.234491 0.991286 1.499876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3666508 3.1663867 2.1668281 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4747404543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 -0.006018 0.003382 -0.042886 Ang= -4.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.489052464 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004015243 0.022403624 -0.044971415 2 6 -0.000987587 -0.009293902 0.020133486 3 6 -0.008035827 0.005436864 0.020197428 4 6 0.018243399 -0.013538632 -0.044720870 5 1 -0.006193131 -0.010492447 0.027314945 6 1 -0.011684205 0.004088435 0.027107393 7 1 -0.000887689 0.000699378 -0.003209607 8 1 -0.000632864 -0.001212562 -0.003300975 9 6 -0.000142140 0.012616351 0.005820640 10 1 -0.003259943 -0.000903356 -0.008274704 11 1 -0.004282588 0.001544023 -0.007623801 12 6 0.007377965 -0.008362820 0.006157534 13 1 -0.002831019 -0.001550431 -0.007713644 14 1 -0.002628855 -0.005408705 -0.008737027 15 1 0.004742127 0.006475016 0.011343614 16 1 0.007187113 -0.002500837 0.010477002 ------------------------------------------------------------------- Cartesian Forces: Max 0.044971415 RMS 0.013628689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017456358 RMS 0.005596576 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05619 0.00001 0.00010 0.01090 0.01153 Eigenvalues --- 0.01773 0.02038 0.02321 0.02776 0.02882 Eigenvalues --- 0.03613 0.03818 0.03876 0.03992 0.04304 Eigenvalues --- 0.04578 0.04853 0.05029 0.05152 0.05921 Eigenvalues --- 0.06763 0.07098 0.07998 0.08127 0.09803 Eigenvalues --- 0.12463 0.15956 0.17707 0.25101 0.28057 Eigenvalues --- 0.28522 0.28710 0.28837 0.28929 0.29508 Eigenvalues --- 0.33614 0.34762 0.38787 0.38942 0.39891 Eigenvalues --- 0.40056 0.82170 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D24 D6 1 -0.61824 -0.58554 -0.17818 0.17624 -0.17126 D25 R2 D40 D42 R7 1 0.16592 -0.14998 -0.12217 0.11585 0.08485 RFO step: Lambda0=2.800429352D-04 Lambda=-3.93326623D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05886756 RMS(Int)= 0.01350875 Iteration 2 RMS(Cart)= 0.01009251 RMS(Int)= 0.00315150 Iteration 3 RMS(Cart)= 0.00020675 RMS(Int)= 0.00314406 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00314406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 -0.00014 0.00000 -0.02100 -0.02024 2.61412 R2 2.69819 -0.00379 0.00000 -0.02258 -0.02110 2.67709 R3 2.06305 -0.00006 0.00000 -0.00585 -0.00585 2.05719 R4 2.05629 0.00086 0.00000 0.00004 0.00004 2.05632 R5 4.66755 -0.01132 0.00000 -0.10949 -0.10993 4.55762 R6 2.04969 0.00074 0.00000 -0.00163 -0.00163 2.04806 R7 2.64245 -0.00104 0.00000 -0.02513 -0.02436 2.61810 R8 2.05702 0.00087 0.00000 0.00028 0.00028 2.05730 R9 4.44688 -0.01047 0.00000 -0.07253 -0.07302 4.37386 R10 2.04988 0.00067 0.00000 -0.00167 -0.00167 2.04820 R11 2.06234 -0.00009 0.00000 -0.00567 -0.00567 2.05667 R12 2.06062 -0.00153 0.00000 -0.00655 -0.00655 2.05407 R13 2.05702 -0.00147 0.00000 -0.00545 -0.00545 2.05157 R14 2.60059 0.01176 0.00000 0.00831 0.00683 2.60742 R15 2.05884 -0.00126 0.00000 -0.00465 -0.00465 2.05418 R16 2.05672 -0.00136 0.00000 -0.00581 -0.00581 2.05091 A1 2.09645 0.00276 0.00000 0.02781 0.02412 2.12056 A2 2.00316 0.00709 0.00000 0.07386 0.06113 2.06428 A3 2.01420 -0.00064 0.00000 0.03986 0.02578 2.03998 A4 2.07999 0.00210 0.00000 0.01769 0.01605 2.09604 A5 1.69267 0.00319 0.00000 0.03537 0.03722 1.72989 A6 2.13046 -0.00154 0.00000 -0.01201 -0.01095 2.11951 A7 1.86953 -0.00171 0.00000 -0.00261 -0.00426 1.86528 A8 1.98958 0.00124 0.00000 0.01870 0.01737 2.00696 A9 1.53339 -0.00641 0.00000 -0.09712 -0.09781 1.43558 A10 2.06797 0.00209 0.00000 0.02046 0.01886 2.08684 A11 1.72653 0.00336 0.00000 0.03286 0.03479 1.76132 A12 2.13116 -0.00147 0.00000 -0.01195 -0.01098 2.12019 A13 1.84771 -0.00196 0.00000 -0.00349 -0.00507 1.84264 A14 1.98405 0.00117 0.00000 0.01642 0.01530 1.99935 A15 1.55823 -0.00588 0.00000 -0.08924 -0.09008 1.46814 A16 2.09427 0.00264 0.00000 0.02546 0.02202 2.11629 A17 2.01390 -0.00022 0.00000 0.04541 0.03177 2.04567 A18 2.00708 0.00666 0.00000 0.06869 0.05594 2.06302 A19 1.69150 -0.00376 0.00000 -0.05871 -0.05750 1.63400 A20 1.69537 -0.00477 0.00000 -0.06216 -0.06126 1.63412 A21 1.89621 0.00001 0.00000 0.00702 0.00566 1.90187 A22 1.97361 0.00030 0.00000 0.01704 0.01282 1.98643 A23 2.08349 0.00359 0.00000 0.03192 0.03014 2.11363 A24 2.03728 0.00124 0.00000 0.02056 0.02008 2.05737 A25 1.85557 0.00062 0.00000 0.02119 0.01992 1.87549 A26 1.69779 -0.00391 0.00000 -0.06039 -0.05946 1.63834 A27 1.70218 -0.00552 0.00000 -0.08084 -0.07994 1.62225 A28 2.09263 0.00325 0.00000 0.02634 0.02479 2.11742 A29 2.03764 0.00154 0.00000 0.02765 0.02740 2.06504 A30 1.98289 0.00027 0.00000 0.01526 0.00989 1.99278 D1 3.10437 -0.00306 0.00000 -0.02591 -0.02700 3.07737 D2 1.11334 -0.00392 0.00000 -0.05311 -0.05429 1.05905 D3 -0.48974 0.00191 0.00000 0.04174 0.03996 -0.44978 D4 -0.65712 0.01176 0.00000 0.21920 0.22128 -0.43584 D5 -2.64815 0.01090 0.00000 0.19200 0.19398 -2.45417 D6 2.03196 0.01673 0.00000 0.28685 0.28823 2.32019 D7 -0.02578 0.00026 0.00000 0.00608 0.00579 -0.01999 D8 2.49600 0.01746 0.00000 0.25976 0.25920 2.75520 D9 -2.54377 -0.01724 0.00000 -0.25185 -0.25110 -2.79487 D10 -0.02199 -0.00005 0.00000 0.00183 0.00231 -0.01968 D11 -0.93570 0.00474 0.00000 0.05122 0.04986 -0.88583 D12 -3.10207 0.00267 0.00000 0.04135 0.04206 -3.06000 D13 1.17229 0.00431 0.00000 0.05447 0.05267 1.22496 D14 -3.09076 0.00159 0.00000 0.01669 0.01621 -3.07455 D15 1.02605 -0.00049 0.00000 0.00682 0.00841 1.03446 D16 -0.98278 0.00116 0.00000 0.01994 0.01902 -0.96376 D17 1.19448 0.00252 0.00000 0.02850 0.02718 1.22166 D18 -0.97189 0.00044 0.00000 0.01863 0.01938 -0.95251 D19 -2.98072 0.00209 0.00000 0.03176 0.02998 -2.95074 D20 -3.11840 0.00311 0.00000 0.02702 0.02787 -3.09053 D21 0.64072 -0.01172 0.00000 -0.21800 -0.21974 0.42098 D22 -1.13603 0.00381 0.00000 0.05286 0.05395 -1.08209 D23 2.62309 -0.01102 0.00000 -0.19216 -0.19367 2.42942 D24 0.51835 -0.00139 0.00000 -0.03554 -0.03393 0.48442 D25 -2.00571 -0.01622 0.00000 -0.28055 -0.28154 -2.28725 D26 -3.13146 -0.00254 0.00000 -0.04310 -0.04325 3.10848 D27 -1.13475 -0.00385 0.00000 -0.04874 -0.04736 -1.18211 D28 0.98363 -0.00472 0.00000 -0.05270 -0.05132 0.93231 D29 -0.98244 0.00053 0.00000 -0.00728 -0.00831 -0.99075 D30 1.01427 -0.00079 0.00000 -0.01292 -0.01242 1.00184 D31 3.13264 -0.00165 0.00000 -0.01688 -0.01638 3.11626 D32 1.01515 -0.00028 0.00000 -0.01786 -0.01816 0.99699 D33 3.01186 -0.00159 0.00000 -0.02350 -0.02228 2.98958 D34 -1.15295 -0.00246 0.00000 -0.02747 -0.02624 -1.17919 D35 -0.02511 0.00017 0.00000 0.00220 0.00215 -0.02297 D36 1.87200 -0.00267 0.00000 -0.04558 -0.04644 1.82556 D37 -1.90103 0.00576 0.00000 0.07422 0.07446 -1.82657 D38 -1.93832 0.00296 0.00000 0.05426 0.05517 -1.88315 D39 -0.04122 0.00011 0.00000 0.00648 0.00659 -0.03463 D40 2.46895 0.00855 0.00000 0.12628 0.12749 2.59643 D41 1.86796 -0.00506 0.00000 -0.05935 -0.05967 1.80829 D42 -2.51812 -0.00791 0.00000 -0.10713 -0.10825 -2.62637 D43 -0.00795 0.00052 0.00000 0.01266 0.01265 0.00469 Item Value Threshold Converged? Maximum Force 0.017456 0.000450 NO RMS Force 0.005597 0.000300 NO Maximum Displacement 0.212678 0.001800 NO RMS Displacement 0.066637 0.001200 NO Predicted change in Energy=-3.149399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591216 1.113399 -0.271763 2 6 0 -1.244094 0.820207 -0.385375 3 6 0 -2.182616 3.519784 -0.344923 4 6 0 -3.059592 2.450360 -0.263182 5 1 0 -3.311205 0.341306 -0.537441 6 1 0 -4.099057 2.615263 -0.540320 7 1 0 -2.568208 4.536288 -0.287854 8 1 0 -0.903697 -0.211826 -0.329417 9 6 0 -0.940921 3.216863 1.584732 10 1 0 -0.294070 4.067110 1.384318 11 1 0 -1.775537 3.445920 2.240149 12 6 0 -0.442690 1.930264 1.600134 13 1 0 0.602403 1.726381 1.381405 14 1 0 -0.908085 1.205831 2.260792 15 1 0 -0.555514 1.503908 -0.868080 16 1 0 -1.224132 3.428932 -0.842731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383332 0.000000 3 C 2.441925 2.858352 0.000000 4 C 1.416656 2.443023 1.385437 0.000000 5 H 1.088621 2.127302 3.378387 2.141643 0.000000 6 H 2.145064 3.375951 2.128164 1.088341 2.406574 7 H 3.423004 3.946143 1.088677 2.143166 4.267576 8 H 2.146454 1.088160 3.944716 3.426295 2.478976 9 C 3.254936 3.117242 2.314548 2.913945 4.288437 10 H 4.091930 3.817949 2.618481 3.602255 5.165062 11 H 3.523591 3.751024 2.617970 2.984394 4.439810 12 C 2.964360 2.411788 3.055677 3.254323 3.914382 13 H 3.648001 2.711496 3.735349 4.079094 4.573480 14 H 3.042254 2.695145 3.710601 3.542354 3.788469 15 H 2.156890 1.083787 2.642898 2.744463 3.009119 16 H 2.748930 2.648588 1.083863 2.159257 3.739319 6 7 8 9 10 6 H 0.000000 7 H 2.469326 0.000000 8 H 4.271678 5.031591 0.000000 9 C 3.853776 2.809897 3.926991 0.000000 10 H 4.504444 2.861466 4.649497 1.086968 0.000000 11 H 3.717492 2.864966 4.554325 1.085644 1.820183 12 C 4.291828 3.856642 2.919630 1.379786 2.152852 13 H 5.156244 4.553545 2.991971 2.155163 2.506528 14 H 4.473816 4.510382 2.952788 2.121883 3.054855 15 H 3.728167 3.685502 1.831702 3.016462 3.422229 16 H 3.003115 1.827749 3.690702 2.453112 2.496404 11 12 13 14 15 11 H 0.000000 12 C 2.117384 0.000000 13 H 3.057590 1.087027 0.000000 14 H 2.402269 1.085295 1.823696 0.000000 15 H 3.862766 2.507307 2.539773 3.162752 0.000000 16 H 3.131851 2.970563 3.343903 3.830655 2.037991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342490 -0.635190 -0.375332 2 6 0 0.599304 -1.416939 0.490780 3 6 0 0.387457 1.433526 0.502920 4 6 0 1.247696 0.778238 -0.363119 5 1 0 2.240772 -1.064489 -0.815656 6 1 0 2.085389 1.336743 -0.776433 7 1 0 0.301229 2.517778 0.456248 8 1 0 0.644600 -2.501964 0.421769 9 6 0 -1.657653 0.616232 -0.208902 10 1 0 -2.216406 1.160901 0.547822 11 1 0 -1.605534 1.125216 -1.166421 12 6 0 -1.614395 -0.762875 -0.208116 13 1 0 -2.110154 -1.343310 0.565800 14 1 0 -1.526050 -1.275731 -1.160503 15 1 0 0.252945 -1.032794 1.443178 16 1 0 0.103813 0.999700 1.454813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3685419 3.2705302 2.1851976 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8828529160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000335 0.009276 -0.000596 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.520244253 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001445812 0.009893938 -0.032640578 2 6 -0.000353980 -0.004563414 0.012441135 3 6 -0.003738723 0.004024639 0.011215798 4 6 0.008049308 -0.006140420 -0.032477392 5 1 -0.002083318 -0.006023413 0.020079959 6 1 -0.005715437 0.002695113 0.020358640 7 1 -0.000335000 -0.000082430 -0.002781167 8 1 -0.000458168 -0.000226286 -0.002836376 9 6 0.000421477 0.002639770 0.006616226 10 1 -0.000119145 -0.001077074 -0.005051749 11 1 -0.002329024 0.000865796 -0.003586873 12 6 0.002708002 -0.001477633 0.005571703 13 1 -0.001089363 0.000489030 -0.004886162 14 1 -0.001663519 -0.002586174 -0.004269777 15 1 0.002230830 0.002389612 0.006496646 16 1 0.003030249 -0.000821053 0.005749966 ------------------------------------------------------------------- Cartesian Forces: Max 0.032640578 RMS 0.008961458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011162412 RMS 0.003248541 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05648 -0.00006 0.00006 0.01080 0.01146 Eigenvalues --- 0.01776 0.02021 0.02288 0.02680 0.02782 Eigenvalues --- 0.03576 0.03721 0.03822 0.03933 0.04306 Eigenvalues --- 0.04481 0.04811 0.05097 0.05126 0.05821 Eigenvalues --- 0.06114 0.06881 0.07433 0.08098 0.09756 Eigenvalues --- 0.12028 0.15761 0.17414 0.24837 0.28056 Eigenvalues --- 0.28507 0.28697 0.28835 0.28929 0.29508 Eigenvalues --- 0.33567 0.34747 0.38787 0.38941 0.39889 Eigenvalues --- 0.40053 0.82096 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D3 D25 1 0.61422 0.57976 0.18149 0.17766 -0.17559 D24 R2 D40 D42 D5 1 -0.17557 0.15040 0.12808 -0.12145 0.08425 RFO step: Lambda0=1.327822734D-04 Lambda=-2.09877949D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05531519 RMS(Int)= 0.00819889 Iteration 2 RMS(Cart)= 0.00558659 RMS(Int)= 0.00276119 Iteration 3 RMS(Cart)= 0.00008885 RMS(Int)= 0.00275958 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00275958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61412 0.00044 0.00000 0.00324 0.00382 2.61794 R2 2.67709 0.00049 0.00000 -0.03951 -0.03863 2.63846 R3 2.05719 0.00075 0.00000 -0.00196 -0.00196 2.05523 R4 2.05632 -0.00007 0.00000 -0.00165 -0.00165 2.05467 R5 4.55762 -0.00408 0.00000 -0.17401 -0.17460 4.38302 R6 2.04806 0.00003 0.00000 -0.00222 -0.00222 2.04584 R7 2.61810 0.00095 0.00000 0.00316 0.00351 2.62161 R8 2.05730 -0.00010 0.00000 -0.00190 -0.00190 2.05540 R9 4.37386 -0.00253 0.00000 -0.09293 -0.09290 4.28096 R10 2.04820 0.00011 0.00000 -0.00186 -0.00186 2.04634 R11 2.05667 0.00068 0.00000 -0.00270 -0.00270 2.05396 R12 2.05407 0.00002 0.00000 0.00028 0.00028 2.05435 R13 2.05157 -0.00019 0.00000 -0.00095 -0.00095 2.05062 R14 2.60742 0.00174 0.00000 0.00721 0.00633 2.61374 R15 2.05418 -0.00016 0.00000 -0.00093 -0.00093 2.05325 R16 2.05091 -0.00016 0.00000 -0.00081 -0.00081 2.05010 A1 2.12056 0.00091 0.00000 0.01518 0.01185 2.13242 A2 2.06428 0.00164 0.00000 0.01276 0.00050 2.06478 A3 2.03998 0.00094 0.00000 0.05175 0.04004 2.08001 A4 2.09604 0.00101 0.00000 0.00533 0.00383 2.09986 A5 1.72989 0.00142 0.00000 0.04221 0.04406 1.77395 A6 2.11951 -0.00052 0.00000 -0.01412 -0.01255 2.10696 A7 1.86528 -0.00109 0.00000 -0.01327 -0.01373 1.85155 A8 2.00696 0.00016 0.00000 0.00628 0.00606 2.01302 A9 1.43558 -0.00249 0.00000 -0.02865 -0.02956 1.40602 A10 2.08684 0.00118 0.00000 0.00833 0.00710 2.09394 A11 1.76132 0.00107 0.00000 0.02347 0.02483 1.78615 A12 2.12019 -0.00071 0.00000 -0.02008 -0.01895 2.10123 A13 1.84264 -0.00099 0.00000 -0.00452 -0.00524 1.83740 A14 1.99935 0.00017 0.00000 0.00891 0.00888 2.00823 A15 1.46814 -0.00200 0.00000 -0.01715 -0.01737 1.45077 A16 2.11629 0.00083 0.00000 0.01555 0.01182 2.12811 A17 2.04567 0.00075 0.00000 0.04492 0.03297 2.07864 A18 2.06302 0.00188 0.00000 0.01983 0.00771 2.07073 A19 1.63400 -0.00185 0.00000 -0.02750 -0.02697 1.60703 A20 1.63412 -0.00234 0.00000 -0.03719 -0.03667 1.59745 A21 1.90187 0.00040 0.00000 0.00756 0.00657 1.90845 A22 1.98643 0.00052 0.00000 0.01065 0.00949 1.99592 A23 2.11363 0.00067 0.00000 0.00232 0.00127 2.11489 A24 2.05737 0.00073 0.00000 0.01607 0.01673 2.07410 A25 1.87549 0.00088 0.00000 0.01831 0.01681 1.89230 A26 1.63834 -0.00207 0.00000 -0.03168 -0.03086 1.60748 A27 1.62225 -0.00288 0.00000 -0.04708 -0.04644 1.57580 A28 2.11742 0.00072 0.00000 0.00322 0.00216 2.11959 A29 2.06504 0.00067 0.00000 0.01382 0.01478 2.07982 A30 1.99278 0.00050 0.00000 0.01119 0.00961 2.00239 D1 3.07737 -0.00215 0.00000 -0.03243 -0.03179 3.04559 D2 1.05905 -0.00228 0.00000 -0.04876 -0.04894 1.01011 D3 -0.44978 -0.00013 0.00000 -0.03870 -0.03844 -0.48822 D4 -0.43584 0.00873 0.00000 0.22232 0.22153 -0.21431 D5 -2.45417 0.00860 0.00000 0.20600 0.20438 -2.24979 D6 2.32019 0.01075 0.00000 0.21606 0.21488 2.53507 D7 -0.01999 0.00027 0.00000 0.01168 0.01164 -0.00835 D8 2.75520 0.01116 0.00000 0.25905 0.26190 3.01710 D9 -2.79487 -0.01060 0.00000 -0.23194 -0.23577 -3.03064 D10 -0.01968 0.00029 0.00000 0.01543 0.01449 -0.00519 D11 -0.88583 0.00203 0.00000 0.04508 0.04320 -0.84263 D12 -3.06000 0.00187 0.00000 0.04969 0.04926 -3.01074 D13 1.22496 0.00182 0.00000 0.04580 0.04458 1.26954 D14 -3.07455 0.00065 0.00000 0.02405 0.02295 -3.05160 D15 1.03446 0.00049 0.00000 0.02865 0.02901 1.06348 D16 -0.96376 0.00045 0.00000 0.02477 0.02433 -0.93943 D17 1.22166 0.00115 0.00000 0.02507 0.02373 1.24539 D18 -0.95251 0.00099 0.00000 0.02967 0.02980 -0.92272 D19 -2.95074 0.00094 0.00000 0.02579 0.02512 -2.92562 D20 -3.09053 0.00217 0.00000 0.03793 0.03757 -3.05297 D21 0.42098 -0.00859 0.00000 -0.21687 -0.21671 0.20427 D22 -1.08209 0.00228 0.00000 0.05311 0.05271 -1.02938 D23 2.42942 -0.00849 0.00000 -0.20169 -0.20157 2.22785 D24 0.48442 0.00042 0.00000 0.04327 0.04319 0.52762 D25 -2.28725 -0.01034 0.00000 -0.21153 -0.21108 -2.49833 D26 3.10848 -0.00199 0.00000 -0.04759 -0.04697 3.06151 D27 -1.18211 -0.00188 0.00000 -0.04320 -0.04212 -1.22423 D28 0.93231 -0.00200 0.00000 -0.03984 -0.03805 0.89426 D29 -0.99075 -0.00058 0.00000 -0.02900 -0.02921 -1.01997 D30 1.00184 -0.00047 0.00000 -0.02460 -0.02437 0.97748 D31 3.11626 -0.00059 0.00000 -0.02124 -0.02029 3.09597 D32 0.99699 -0.00093 0.00000 -0.02424 -0.02439 0.97260 D33 2.98958 -0.00082 0.00000 -0.01985 -0.01954 2.97004 D34 -1.17919 -0.00094 0.00000 -0.01649 -0.01546 -1.19465 D35 -0.02297 -0.00008 0.00000 -0.00349 -0.00351 -0.02648 D36 1.82556 -0.00172 0.00000 -0.02899 -0.02964 1.79592 D37 -1.82657 0.00258 0.00000 0.03632 0.03617 -1.79039 D38 -1.88315 0.00165 0.00000 0.02509 0.02566 -1.85750 D39 -0.03463 0.00001 0.00000 -0.00041 -0.00047 -0.03510 D40 2.59643 0.00431 0.00000 0.06490 0.06534 2.66178 D41 1.80829 -0.00235 0.00000 -0.03661 -0.03647 1.77182 D42 -2.62637 -0.00399 0.00000 -0.06212 -0.06259 -2.68896 D43 0.00469 0.00031 0.00000 0.00319 0.00322 0.00791 Item Value Threshold Converged? Maximum Force 0.011162 0.000450 NO RMS Force 0.003249 0.000300 NO Maximum Displacement 0.199000 0.001800 NO RMS Displacement 0.057327 0.001200 NO Predicted change in Energy=-1.562029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570307 1.137023 -0.334078 2 6 0 -1.219140 0.831669 -0.351659 3 6 0 -2.169186 3.537453 -0.335753 4 6 0 -3.035108 2.453594 -0.331085 5 1 0 -3.284318 0.322919 -0.435358 6 1 0 -4.101211 2.637983 -0.435014 7 1 0 -2.562745 4.547782 -0.249848 8 1 0 -0.888564 -0.200391 -0.263560 9 6 0 -0.965169 3.203282 1.553865 10 1 0 -0.320285 4.052000 1.340269 11 1 0 -1.822473 3.438076 2.176306 12 6 0 -0.470408 1.911680 1.559508 13 1 0 0.568289 1.701551 1.319686 14 1 0 -0.953656 1.163124 2.178434 15 1 0 -0.504545 1.510412 -0.799665 16 1 0 -1.199406 3.461833 -0.811604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385353 0.000000 3 C 2.433714 2.867770 0.000000 4 C 1.396212 2.434913 1.387297 0.000000 5 H 1.087582 2.128566 3.403920 2.147732 0.000000 6 H 2.146331 3.402360 2.133452 1.086911 2.454961 7 H 3.411807 3.952864 1.087673 2.148336 4.290052 8 H 2.149863 1.087285 3.951794 3.414066 2.458253 9 C 3.226488 3.052879 2.265388 2.898227 4.199042 10 H 4.045136 3.747145 2.547988 3.566313 5.083738 11 H 3.486564 3.680757 2.537819 2.954099 4.319952 12 C 2.931781 2.319392 3.020099 3.231981 3.797597 13 H 3.592271 2.597112 3.688466 4.034239 4.452347 14 H 2.987802 2.565485 3.665527 3.506486 3.601367 15 H 2.150247 1.082613 2.663670 2.740968 3.044668 16 H 2.740829 2.670151 1.082879 2.148778 3.786978 6 7 8 9 10 6 H 0.000000 7 H 2.459369 0.000000 8 H 4.290322 5.034701 0.000000 9 C 3.756323 2.759222 3.859261 0.000000 10 H 4.409815 2.793367 4.580178 1.087115 0.000000 11 H 3.556935 2.768695 4.479238 1.085141 1.825494 12 C 4.205754 3.821083 2.821218 1.383133 2.156750 13 H 5.075442 4.513074 2.871667 2.159058 2.512886 14 H 4.348842 4.465606 2.797632 2.133651 3.073969 15 H 3.786871 3.710000 1.833501 2.935488 3.327602 16 H 3.039905 1.831269 3.716027 2.391058 2.398272 11 12 13 14 15 11 H 0.000000 12 C 2.130354 0.000000 13 H 3.076534 1.086536 0.000000 14 H 2.435212 1.084866 1.828570 0.000000 15 H 3.782754 2.393299 2.383098 3.031730 0.000000 16 H 3.052275 2.925164 3.281118 3.779522 2.071477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341349 -0.652473 -0.319627 2 6 0 0.514588 -1.428552 0.476218 3 6 0 0.389202 1.436450 0.488319 4 6 0 1.285261 0.742590 -0.311823 5 1 0 2.128340 -1.148305 -0.883215 6 1 0 2.032735 1.304730 -0.865589 7 1 0 0.315223 2.518711 0.409125 8 1 0 0.520907 -2.511712 0.381810 9 6 0 -1.610177 0.647606 -0.227357 10 1 0 -2.148062 1.207370 0.533670 11 1 0 -1.507948 1.165570 -1.175404 12 6 0 -1.587459 -0.735301 -0.216878 13 1 0 -2.077921 -1.304300 0.568136 14 1 0 -1.460889 -1.269082 -1.152823 15 1 0 0.134548 -1.047579 1.415621 16 1 0 0.066478 1.022684 1.435564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927523 3.3978027 2.2268835 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6086690012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.001419 0.007326 0.011065 Ang= 1.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535876703 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004526278 -0.006435337 -0.019406020 2 6 0.000365342 0.001583358 0.008425836 3 6 0.000014004 -0.000772882 0.007496638 4 6 -0.000106743 0.007284186 -0.019280670 5 1 -0.002033347 -0.001053487 0.011971430 6 1 -0.002551050 -0.000062210 0.012264240 7 1 -0.000017766 -0.000006578 -0.001855784 8 1 -0.000056254 -0.000077716 -0.001838161 9 6 -0.002853137 0.003876677 0.002506669 10 1 0.000546747 -0.001420083 -0.001692537 11 1 0.000151965 0.000327240 -0.000583117 12 6 -0.000399294 -0.004884776 0.002055929 13 1 -0.000309660 0.001305773 -0.001358380 14 1 0.000365232 -0.000238833 -0.000778223 15 1 0.001094912 -0.000137076 0.000786824 16 1 0.001262771 0.000711744 0.001285325 ------------------------------------------------------------------- Cartesian Forces: Max 0.019406020 RMS 0.005360813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008075554 RMS 0.001991305 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05618 0.00001 0.00011 0.01061 0.01156 Eigenvalues --- 0.01635 0.01769 0.02231 0.02569 0.02756 Eigenvalues --- 0.03546 0.03685 0.03795 0.03832 0.04328 Eigenvalues --- 0.04416 0.04590 0.05074 0.05302 0.05310 Eigenvalues --- 0.05698 0.06337 0.07098 0.08084 0.09726 Eigenvalues --- 0.11725 0.15792 0.17302 0.24663 0.28055 Eigenvalues --- 0.28500 0.28689 0.28835 0.28929 0.29508 Eigenvalues --- 0.33524 0.34723 0.38786 0.38941 0.39887 Eigenvalues --- 0.40051 0.82050 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 -0.61086 -0.56858 -0.19500 0.18848 -0.17394 D24 R2 D40 D42 D5 1 0.17137 -0.14778 -0.13298 0.12657 -0.10018 RFO step: Lambda0=1.783762647D-04 Lambda=-1.03132531D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05230111 RMS(Int)= 0.00557270 Iteration 2 RMS(Cart)= 0.00416201 RMS(Int)= 0.00226619 Iteration 3 RMS(Cart)= 0.00003630 RMS(Int)= 0.00226575 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00226575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61794 0.00024 0.00000 0.00035 0.00081 2.61874 R2 2.63846 0.00808 0.00000 0.03194 0.03308 2.67154 R3 2.05523 0.00101 0.00000 -0.00144 -0.00144 2.05380 R4 2.05467 -0.00009 0.00000 0.00030 0.00030 2.05497 R5 4.38302 -0.00108 0.00000 -0.11418 -0.11420 4.26882 R6 2.04584 0.00031 0.00000 0.00097 0.00097 2.04681 R7 2.62161 0.00015 0.00000 0.00174 0.00247 2.62408 R8 2.05540 -0.00015 0.00000 -0.00007 -0.00007 2.05534 R9 4.28096 -0.00064 0.00000 -0.13687 -0.13762 4.14334 R10 2.04634 0.00052 0.00000 0.00172 0.00172 2.04807 R11 2.05396 0.00132 0.00000 0.00003 0.00003 2.05399 R12 2.05435 -0.00045 0.00000 -0.00193 -0.00193 2.05242 R13 2.05062 -0.00038 0.00000 -0.00189 -0.00189 2.04873 R14 2.61374 0.00248 0.00000 0.01099 0.00985 2.62359 R15 2.05325 -0.00025 0.00000 -0.00066 -0.00066 2.05259 R16 2.05010 -0.00044 0.00000 -0.00260 -0.00260 2.04750 A1 2.13242 -0.00016 0.00000 -0.00636 -0.00842 2.12400 A2 2.06478 0.00164 0.00000 0.04027 0.03051 2.09529 A3 2.08001 -0.00084 0.00000 -0.01148 -0.02064 2.05937 A4 2.09986 0.00032 0.00000 -0.00334 -0.00433 2.09553 A5 1.77395 -0.00019 0.00000 0.00216 0.00414 1.77809 A6 2.10696 0.00006 0.00000 -0.00222 -0.00237 2.10458 A7 1.85155 -0.00052 0.00000 -0.01494 -0.01635 1.83520 A8 2.01302 -0.00054 0.00000 -0.00987 -0.00988 2.00314 A9 1.40602 0.00113 0.00000 0.05630 0.05628 1.46231 A10 2.09394 0.00038 0.00000 -0.00521 -0.00644 2.08750 A11 1.78615 -0.00025 0.00000 0.01367 0.01628 1.80243 A12 2.10123 0.00015 0.00000 0.00015 0.00014 2.10137 A13 1.83740 -0.00049 0.00000 -0.01228 -0.01313 1.82427 A14 2.00823 -0.00053 0.00000 -0.01071 -0.01058 1.99765 A15 1.45077 0.00072 0.00000 0.03719 0.03608 1.48686 A16 2.12811 -0.00017 0.00000 -0.00439 -0.00666 2.12146 A17 2.07864 -0.00040 0.00000 0.00601 -0.00408 2.07456 A18 2.07073 0.00121 0.00000 0.02105 0.01094 2.08167 A19 1.60703 -0.00060 0.00000 -0.00685 -0.00644 1.60059 A20 1.59745 -0.00038 0.00000 0.00446 0.00468 1.60212 A21 1.90845 0.00062 0.00000 0.00473 0.00380 1.91225 A22 1.99592 0.00050 0.00000 0.00969 0.00966 2.00558 A23 2.11489 -0.00054 0.00000 -0.01758 -0.01812 2.09678 A24 2.07410 0.00022 0.00000 0.00766 0.00833 2.08243 A25 1.89230 0.00076 0.00000 0.01466 0.01451 1.90681 A26 1.60748 -0.00058 0.00000 -0.01093 -0.01084 1.59664 A27 1.57580 -0.00050 0.00000 -0.00705 -0.00711 1.56870 A28 2.11959 -0.00059 0.00000 -0.01705 -0.01739 2.10219 A29 2.07982 0.00034 0.00000 0.01294 0.01338 2.09320 A30 2.00239 0.00040 0.00000 0.00563 0.00558 2.00796 D1 3.04559 -0.00122 0.00000 -0.03581 -0.03634 3.00925 D2 1.01011 -0.00058 0.00000 -0.01671 -0.01649 0.99361 D3 -0.48822 -0.00182 0.00000 -0.08374 -0.08473 -0.57295 D4 -0.21431 0.00510 0.00000 0.18465 0.18612 -0.02819 D5 -2.24979 0.00573 0.00000 0.20375 0.20596 -2.04383 D6 2.53507 0.00450 0.00000 0.13672 0.13772 2.67279 D7 -0.00835 0.00001 0.00000 -0.00537 -0.00591 -0.01425 D8 3.01710 0.00655 0.00000 0.22606 0.22360 -3.04249 D9 -3.03064 -0.00653 0.00000 -0.23107 -0.22730 3.02525 D10 -0.00519 0.00001 0.00000 0.00036 0.00221 -0.00299 D11 -0.84263 0.00003 0.00000 -0.00217 -0.00334 -0.84597 D12 -3.01074 0.00072 0.00000 0.01709 0.01643 -2.99431 D13 1.26954 0.00035 0.00000 0.01199 0.01128 1.28082 D14 -3.05160 0.00000 0.00000 0.00756 0.00709 -3.04451 D15 1.06348 0.00069 0.00000 0.02682 0.02686 1.09034 D16 -0.93943 0.00032 0.00000 0.02172 0.02171 -0.91772 D17 1.24539 0.00026 0.00000 0.00342 0.00314 1.24853 D18 -0.92272 0.00095 0.00000 0.02267 0.02291 -0.89980 D19 -2.92562 0.00059 0.00000 0.01758 0.01776 -2.90786 D20 -3.05297 0.00128 0.00000 0.02392 0.02376 -3.02921 D21 0.20427 -0.00513 0.00000 -0.20553 -0.20569 -0.00142 D22 -1.02938 0.00068 0.00000 0.01584 0.01585 -1.01353 D23 2.22785 -0.00573 0.00000 -0.21361 -0.21360 2.01425 D24 0.52762 0.00142 0.00000 0.06767 0.06816 0.59578 D25 -2.49833 -0.00499 0.00000 -0.16179 -0.16128 -2.65962 D26 3.06151 -0.00078 0.00000 -0.03121 -0.03045 3.03106 D27 -1.22423 -0.00033 0.00000 -0.02158 -0.02085 -1.24508 D28 0.89426 -0.00010 0.00000 -0.01018 -0.00878 0.88548 D29 -1.01997 -0.00070 0.00000 -0.03611 -0.03596 -1.05593 D30 0.97748 -0.00025 0.00000 -0.02648 -0.02636 0.95111 D31 3.09597 -0.00002 0.00000 -0.01508 -0.01429 3.08168 D32 0.97260 -0.00107 0.00000 -0.03797 -0.03814 0.93446 D33 2.97004 -0.00062 0.00000 -0.02835 -0.02853 2.94151 D34 -1.19465 -0.00039 0.00000 -0.01694 -0.01646 -1.21111 D35 -0.02648 0.00000 0.00000 0.00604 0.00614 -0.02035 D36 1.79592 -0.00049 0.00000 -0.00593 -0.00614 1.78977 D37 -1.79039 -0.00001 0.00000 -0.00038 -0.00060 -1.79099 D38 -1.85750 0.00062 0.00000 0.02064 0.02104 -1.83645 D39 -0.03510 0.00012 0.00000 0.00867 0.00877 -0.02633 D40 2.66178 0.00060 0.00000 0.01422 0.01431 2.67609 D41 1.77182 0.00004 0.00000 0.01836 0.01859 1.79041 D42 -2.68896 -0.00045 0.00000 0.00640 0.00631 -2.68265 D43 0.00791 0.00003 0.00000 0.01194 0.01186 0.01977 Item Value Threshold Converged? Maximum Force 0.008076 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.241916 0.001800 NO RMS Displacement 0.053633 0.001200 NO Predicted change in Energy=-7.062650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539453 1.133398 -0.382140 2 6 0 -1.185546 0.839379 -0.352607 3 6 0 -2.137524 3.545129 -0.325628 4 6 0 -3.010358 2.466372 -0.377208 5 1 0 -3.271778 0.333410 -0.312124 6 1 0 -4.080271 2.644604 -0.306998 7 1 0 -2.533784 4.552203 -0.217290 8 1 0 -0.853938 -0.189338 -0.232955 9 6 0 -1.013085 3.194814 1.523762 10 1 0 -0.348826 4.028646 1.316189 11 1 0 -1.875106 3.438713 2.134332 12 6 0 -0.521169 1.896554 1.529916 13 1 0 0.523386 1.702665 1.303843 14 1 0 -1.010151 1.135970 2.126880 15 1 0 -0.468778 1.494336 -0.832644 16 1 0 -1.171851 3.493135 -0.814884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385780 0.000000 3 C 2.445646 2.868462 0.000000 4 C 1.413716 2.444924 1.388602 0.000000 5 H 1.086822 2.147093 3.406149 2.149907 0.000000 6 H 2.159516 3.411796 2.141391 1.086927 2.448531 7 H 3.422781 3.952357 1.087638 2.145551 4.283905 8 H 2.147755 1.087446 3.949991 3.423996 2.474971 9 C 3.195574 3.016385 2.192561 2.851913 4.081641 10 H 4.008195 3.695458 2.475640 3.520234 4.984959 11 H 3.476847 3.662909 2.476205 2.922683 4.192702 12 C 2.883026 2.258962 2.962001 3.187142 3.660926 13 H 3.542258 2.531706 3.623575 3.987045 4.346202 14 H 2.938359 2.503315 3.617984 3.470050 3.421666 15 H 2.149634 1.083125 2.692124 2.758968 3.078229 16 H 2.761514 2.693754 1.083790 2.150793 3.827051 6 7 8 9 10 6 H 0.000000 7 H 2.457357 0.000000 8 H 4.294873 5.030342 0.000000 9 C 3.614144 2.680726 3.816263 0.000000 10 H 4.298138 2.720241 4.521767 1.086096 0.000000 11 H 3.384295 2.683998 4.450797 1.084142 1.829457 12 C 4.074437 3.762423 2.751254 1.388344 2.149698 13 H 4.967466 4.447472 2.799722 2.153048 2.484169 14 H 4.198258 4.414435 2.711027 2.145366 3.076060 15 H 3.826526 3.740783 1.828314 2.956441 3.324845 16 H 3.071947 1.825816 3.741700 2.362936 2.346405 11 12 13 14 15 11 H 0.000000 12 C 2.139327 0.000000 13 H 3.075117 1.086185 0.000000 14 H 2.459843 1.083493 1.830374 0.000000 15 H 3.815928 2.397126 2.364818 3.029899 0.000000 16 H 3.032393 2.910421 3.250941 3.773109 2.118921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366641 -0.612786 -0.292526 2 6 0 0.540292 -1.414721 0.478469 3 6 0 0.298830 1.443536 0.490097 4 6 0 1.254622 0.796444 -0.281881 5 1 0 2.058594 -1.064191 -0.998655 6 1 0 1.861380 1.376246 -0.972594 7 1 0 0.170231 2.519399 0.395550 8 1 0 0.564247 -2.495357 0.359348 9 6 0 -1.590002 0.598243 -0.234551 10 1 0 -2.154270 1.113577 0.537224 11 1 0 -1.508116 1.132739 -1.174217 12 6 0 -1.510426 -0.787816 -0.231782 13 1 0 -1.989814 -1.365089 0.553546 14 1 0 -1.349502 -1.321947 -1.160633 15 1 0 0.182262 -1.072134 1.441593 16 1 0 0.005243 1.039354 1.451889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3677677 3.5290445 2.2810176 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7991819814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.001389 0.002683 -0.018739 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542745808 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006219009 0.012356748 -0.008365806 2 6 0.001911494 0.001869803 0.006878701 3 6 0.002529128 -0.000205277 0.005532273 4 6 0.003808795 -0.010783046 -0.008403899 5 1 0.000369950 -0.001514617 0.004726474 6 1 -0.000717606 -0.000416059 0.004637921 7 1 0.000131065 0.000194219 -0.000989165 8 1 0.000060354 -0.000031217 -0.001080117 9 6 -0.005315122 0.004812833 -0.002668133 10 1 0.000896192 -0.000224351 0.000970193 11 1 0.000981303 0.000493639 0.001434708 12 6 0.000382902 -0.008075043 -0.003096236 13 1 0.000287074 0.000722344 0.000758928 14 1 0.000840445 0.000548903 0.001708805 15 1 0.000289581 -0.000021409 -0.000844973 16 1 -0.000236546 0.000272530 -0.001199675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012356748 RMS 0.003951400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010547643 RMS 0.001567599 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05808 0.00002 0.00029 0.00967 0.01077 Eigenvalues --- 0.01226 0.01758 0.02151 0.02448 0.02739 Eigenvalues --- 0.03534 0.03703 0.03784 0.03811 0.04029 Eigenvalues --- 0.04331 0.04415 0.05012 0.05092 0.05107 Eigenvalues --- 0.05440 0.06052 0.07085 0.08089 0.09727 Eigenvalues --- 0.11625 0.16061 0.17371 0.24817 0.28056 Eigenvalues --- 0.28508 0.28688 0.28835 0.28929 0.29508 Eigenvalues --- 0.33502 0.34720 0.38785 0.38941 0.39886 Eigenvalues --- 0.40051 0.82055 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D24 D6 1 -0.61732 -0.57629 -0.18364 0.18035 -0.17072 D25 R2 D40 D42 R7 1 0.16237 -0.15757 -0.13268 0.12919 0.08464 RFO step: Lambda0=4.064448606D-04 Lambda=-5.39226356D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05378505 RMS(Int)= 0.00556762 Iteration 2 RMS(Cart)= 0.00498796 RMS(Int)= 0.00248017 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00247994 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00247994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61874 0.00206 0.00000 0.01836 0.01856 2.63731 R2 2.67154 -0.01055 0.00000 -0.08632 -0.08614 2.58540 R3 2.05380 0.00117 0.00000 0.00706 0.00706 2.06086 R4 2.05497 -0.00007 0.00000 -0.00047 -0.00047 2.05450 R5 4.26882 -0.00229 0.00000 -0.04970 -0.05139 4.21743 R6 2.04681 0.00055 0.00000 0.00090 0.00090 2.04771 R7 2.62408 0.00186 0.00000 -0.00090 -0.00095 2.62313 R8 2.05534 0.00003 0.00000 -0.00052 -0.00052 2.05482 R9 4.14334 -0.00089 0.00000 0.17238 0.17396 4.31730 R10 2.04807 0.00032 0.00000 0.00023 0.00023 2.04830 R11 2.05399 0.00094 0.00000 0.00525 0.00525 2.05925 R12 2.05242 0.00019 0.00000 0.00201 0.00201 2.05444 R13 2.04873 0.00014 0.00000 0.00153 0.00153 2.05026 R14 2.62359 0.00435 0.00000 0.01227 0.01206 2.63565 R15 2.05259 -0.00001 0.00000 0.00086 0.00086 2.05345 R16 2.04750 0.00018 0.00000 0.00289 0.00289 2.05039 A1 2.12400 0.00047 0.00000 0.01290 0.01209 2.13609 A2 2.09529 -0.00185 0.00000 -0.10903 -0.11350 1.98179 A3 2.05937 0.00119 0.00000 0.07958 0.06975 2.12912 A4 2.09553 0.00005 0.00000 -0.01912 -0.02091 2.07462 A5 1.77809 0.00131 0.00000 0.03676 0.03885 1.81693 A6 2.10458 -0.00041 0.00000 -0.00165 -0.00241 2.10217 A7 1.83520 -0.00109 0.00000 -0.01664 -0.01507 1.82013 A8 2.00314 -0.00021 0.00000 -0.00513 -0.00507 1.99808 A9 1.46231 0.00105 0.00000 0.04328 0.04033 1.50264 A10 2.08750 0.00026 0.00000 0.00361 0.00260 2.09009 A11 1.80243 0.00072 0.00000 -0.03405 -0.03491 1.76752 A12 2.10137 -0.00063 0.00000 -0.01013 -0.00875 2.09262 A13 1.82427 -0.00078 0.00000 -0.00632 -0.00713 1.81714 A14 1.99765 -0.00028 0.00000 -0.00353 -0.00397 1.99369 A15 1.48686 0.00140 0.00000 0.06626 0.06766 1.55452 A16 2.12146 0.00025 0.00000 0.00773 0.00647 2.12792 A17 2.07456 -0.00056 0.00000 -0.01544 -0.02159 2.05297 A18 2.08167 0.00010 0.00000 -0.01039 -0.01794 2.06373 A19 1.60059 0.00084 0.00000 -0.00103 -0.00097 1.59962 A20 1.60212 0.00119 0.00000 0.01147 0.01084 1.61296 A21 1.91225 -0.00082 0.00000 0.00238 0.00289 1.91514 A22 2.00558 -0.00004 0.00000 -0.00367 -0.00365 2.00193 A23 2.09678 -0.00032 0.00000 -0.01321 -0.01404 2.08274 A24 2.08243 -0.00016 0.00000 0.01080 0.01146 2.09389 A25 1.90681 -0.00174 0.00000 -0.02270 -0.02521 1.88160 A26 1.59664 0.00107 0.00000 0.01822 0.01878 1.61542 A27 1.56870 0.00175 0.00000 0.04046 0.04170 1.61039 A28 2.10219 -0.00007 0.00000 -0.01851 -0.01941 2.08278 A29 2.09320 -0.00039 0.00000 -0.00190 -0.00047 2.09273 A30 2.00796 0.00007 0.00000 0.00719 0.00630 2.01426 D1 3.00925 0.00036 0.00000 0.01259 0.01573 3.02498 D2 0.99361 0.00074 0.00000 0.01606 0.01715 1.01077 D3 -0.57295 -0.00119 0.00000 -0.05637 -0.05333 -0.62629 D4 -0.02819 0.00253 0.00000 0.19786 0.19246 0.16427 D5 -2.04383 0.00290 0.00000 0.20133 0.19389 -1.84994 D6 2.67279 0.00098 0.00000 0.12890 0.12340 2.79619 D7 -0.01425 0.00029 0.00000 0.03222 0.03428 0.02003 D8 -3.04249 0.00243 0.00000 0.21870 0.22105 -2.82144 D9 3.02525 -0.00200 0.00000 -0.16015 -0.16792 2.85733 D10 -0.00299 0.00013 0.00000 0.02633 0.01884 0.01585 D11 -0.84597 0.00037 0.00000 0.02429 0.02201 -0.82397 D12 -2.99431 0.00043 0.00000 0.04244 0.04164 -2.95267 D13 1.28082 0.00030 0.00000 0.03395 0.03263 1.31344 D14 -3.04451 0.00018 0.00000 0.03562 0.03391 -3.01060 D15 1.09034 0.00024 0.00000 0.05377 0.05354 1.14388 D16 -0.91772 0.00010 0.00000 0.04528 0.04453 -0.87319 D17 1.24853 0.00013 0.00000 0.03023 0.02945 1.27799 D18 -0.89980 0.00019 0.00000 0.04838 0.04908 -0.85072 D19 -2.90786 0.00006 0.00000 0.03990 0.04007 -2.86779 D20 -3.02921 -0.00013 0.00000 0.03666 0.03675 -2.99246 D21 -0.00142 -0.00232 0.00000 -0.15088 -0.15134 -0.15276 D22 -1.01353 -0.00045 0.00000 0.00531 0.00376 -1.00977 D23 2.01425 -0.00264 0.00000 -0.18223 -0.18432 1.82993 D24 0.59578 0.00148 0.00000 0.06111 0.06084 0.65662 D25 -2.65962 -0.00071 0.00000 -0.12643 -0.12724 -2.78686 D26 3.03106 -0.00051 0.00000 -0.00574 -0.00489 3.02617 D27 -1.24508 -0.00045 0.00000 -0.00893 -0.00806 -1.25314 D28 0.88548 -0.00031 0.00000 0.00853 0.01014 0.89562 D29 -1.05593 -0.00023 0.00000 -0.02133 -0.02147 -1.07740 D30 0.95111 -0.00017 0.00000 -0.02451 -0.02464 0.92647 D31 3.08168 -0.00004 0.00000 -0.00706 -0.00644 3.07524 D32 0.93446 -0.00020 0.00000 -0.00882 -0.00857 0.92589 D33 2.94151 -0.00014 0.00000 -0.01200 -0.01175 2.92976 D34 -1.21111 -0.00001 0.00000 0.00546 0.00645 -1.20466 D35 -0.02035 0.00004 0.00000 -0.01820 -0.01761 -0.03795 D36 1.78977 0.00016 0.00000 -0.02015 -0.02048 1.76929 D37 -1.79099 -0.00082 0.00000 -0.05282 -0.05262 -1.84360 D38 -1.83645 -0.00029 0.00000 -0.01177 -0.01121 -1.84766 D39 -0.02633 -0.00018 0.00000 -0.01372 -0.01408 -0.04041 D40 2.67609 -0.00115 0.00000 -0.04639 -0.04621 2.62988 D41 1.79041 0.00091 0.00000 0.00318 0.00391 1.79432 D42 -2.68265 0.00103 0.00000 0.00124 0.00104 -2.68162 D43 0.01977 0.00005 0.00000 -0.03143 -0.03110 -0.01133 Item Value Threshold Converged? Maximum Force 0.010548 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.217281 0.001800 NO RMS Displacement 0.055864 0.001200 NO Predicted change in Energy=-3.461068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545088 1.185494 -0.433468 2 6 0 -1.186442 0.878502 -0.346628 3 6 0 -2.145172 3.561607 -0.400598 4 6 0 -3.005889 2.473608 -0.448059 5 1 0 -3.197771 0.340908 -0.209865 6 1 0 -4.057023 2.636950 -0.211634 7 1 0 -2.548313 4.563466 -0.273660 8 1 0 -0.889639 -0.160742 -0.228828 9 6 0 -1.025398 3.160382 1.549940 10 1 0 -0.346812 3.989984 1.367724 11 1 0 -1.892932 3.408182 2.152514 12 6 0 -0.527736 1.857469 1.547707 13 1 0 0.522760 1.689230 1.326475 14 1 0 -1.002934 1.095859 2.157137 15 1 0 -0.449915 1.502861 -0.838451 16 1 0 -1.199927 3.526228 -0.929865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395602 0.000000 3 C 2.409756 2.849759 0.000000 4 C 1.368133 2.421784 1.388102 0.000000 5 H 1.090560 2.086422 3.393707 2.154523 0.000000 6 H 2.107577 3.369065 2.132105 1.089707 2.451556 7 H 3.381751 3.929246 1.087363 2.146461 4.272688 8 H 2.143534 1.087196 3.932143 3.386203 2.362093 9 C 3.184894 2.971512 2.284617 2.895860 3.970587 10 H 3.992727 3.650383 2.558235 3.559094 4.892087 11 H 3.471736 3.625482 2.570126 2.979108 4.085537 12 C 2.906255 2.231766 3.052226 3.240981 3.538094 13 H 3.572512 2.525456 3.688691 4.026858 4.245076 14 H 3.016208 2.519873 3.731840 3.563295 3.315111 15 H 2.157425 1.083599 2.702600 2.761839 3.048929 16 H 2.744978 2.711236 1.083912 2.145145 3.828322 6 7 8 9 10 6 H 0.000000 7 H 2.447757 0.000000 8 H 4.226073 5.007129 0.000000 9 C 3.545121 2.759245 3.769922 0.000000 10 H 4.253321 2.805286 4.480196 1.087161 0.000000 11 H 3.296557 2.765959 4.406200 1.084949 1.828901 12 C 4.019794 3.836995 2.712974 1.394725 2.147731 13 H 4.923248 4.500350 2.799328 2.147328 2.459943 14 H 4.160950 4.507912 2.699021 2.152080 3.070770 15 H 3.832791 3.753607 1.825533 2.963607 3.326201 16 H 3.077283 1.823352 3.765830 2.512715 2.494351 11 12 13 14 15 11 H 0.000000 12 C 2.152734 0.000000 13 H 3.077775 1.086641 0.000000 14 H 2.477691 1.085020 1.835710 0.000000 15 H 3.828631 2.413618 2.380701 3.073277 0.000000 16 H 3.161527 3.061856 3.381313 3.933838 2.159835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251633 -0.796061 -0.288650 2 6 0 0.287341 -1.444379 0.484350 3 6 0 0.598467 1.388336 0.491546 4 6 0 1.393443 0.564693 -0.293599 5 1 0 1.675542 -1.423968 -1.073095 6 1 0 1.937794 1.012982 -1.124370 7 1 0 0.643158 2.466733 0.359558 8 1 0 0.151025 -2.516152 0.363034 9 6 0 -1.490362 0.823438 -0.241365 10 1 0 -1.959133 1.432563 0.527492 11 1 0 -1.343135 1.326528 -1.191281 12 6 0 -1.643945 -0.562281 -0.203264 13 1 0 -2.197768 -1.014208 0.615167 14 1 0 -1.626453 -1.134025 -1.125256 15 1 0 0.025250 -1.066608 1.465566 16 1 0 0.314263 1.073674 1.489083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963469 3.4568354 2.2721687 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5189775539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996443 0.007659 -0.009423 0.083386 Ang= 9.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541561493 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019188066 -0.034998217 0.004702135 2 6 0.001342493 0.003475101 0.000577538 3 6 0.002251815 0.002167062 0.003596942 4 6 -0.013297418 0.022180204 0.005461402 5 1 -0.006990213 0.005400032 -0.002246986 6 1 -0.000789517 0.001067561 -0.002241561 7 1 -0.000026690 -0.000090703 -0.000035535 8 1 0.000932375 0.000153938 -0.000026504 9 6 -0.000495155 0.002472405 -0.003881261 10 1 -0.000543166 -0.000170015 -0.000732042 11 1 -0.000105343 -0.000483860 -0.000509651 12 6 -0.004874518 -0.000854781 -0.006740679 13 1 -0.000207937 -0.000480970 0.000581869 14 1 0.000525629 0.000340045 0.000095973 15 1 0.000945737 -0.000154628 -0.000524619 16 1 0.002143840 -0.000023176 0.001922979 ------------------------------------------------------------------- Cartesian Forces: Max 0.034998217 RMS 0.007281076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027889922 RMS 0.003584980 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05794 -0.00294 0.00010 0.00644 0.01056 Eigenvalues --- 0.01191 0.01754 0.02219 0.02315 0.02825 Eigenvalues --- 0.03243 0.03564 0.03729 0.03826 0.04252 Eigenvalues --- 0.04355 0.04443 0.04970 0.05068 0.05110 Eigenvalues --- 0.05404 0.06459 0.07682 0.08111 0.09715 Eigenvalues --- 0.11649 0.16732 0.17425 0.26889 0.28056 Eigenvalues --- 0.28513 0.28727 0.28845 0.28929 0.29508 Eigenvalues --- 0.33501 0.34972 0.38788 0.38941 0.39886 Eigenvalues --- 0.40056 0.82083 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D3 R2 1 0.60813 0.57069 -0.18503 0.18323 0.17803 D6 D25 D40 D42 R1 1 0.17363 -0.16578 0.13198 -0.12942 -0.08634 RFO step: Lambda0=1.493841326D-05 Lambda=-8.84321625D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04341798 RMS(Int)= 0.00190626 Iteration 2 RMS(Cart)= 0.00179221 RMS(Int)= 0.00068175 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00068174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63731 -0.00083 0.00000 -0.00648 -0.00645 2.63086 R2 2.58540 0.02789 0.00000 0.07247 0.07279 2.65818 R3 2.06086 -0.00046 0.00000 -0.00300 -0.00300 2.05786 R4 2.05450 0.00010 0.00000 0.00139 0.00139 2.05589 R5 4.21743 -0.00382 0.00000 -0.20558 -0.20508 4.01235 R6 2.04771 0.00079 0.00000 0.00227 0.00227 2.04997 R7 2.62313 0.00233 0.00000 -0.00394 -0.00362 2.61951 R8 2.05482 -0.00008 0.00000 -0.00051 -0.00051 2.05431 R9 4.31730 -0.00749 0.00000 0.10758 0.10688 4.42419 R10 2.04830 0.00093 0.00000 0.00177 0.00177 2.05007 R11 2.05925 0.00044 0.00000 0.00142 0.00142 2.06067 R12 2.05444 -0.00035 0.00000 -0.00108 -0.00108 2.05336 R13 2.05026 -0.00031 0.00000 -0.00151 -0.00151 2.04875 R14 2.63565 0.00124 0.00000 -0.00190 -0.00215 2.63349 R15 2.05345 -0.00025 0.00000 0.00101 0.00101 2.05447 R16 2.05039 -0.00041 0.00000 -0.00035 -0.00035 2.05004 A1 2.13609 -0.00157 0.00000 -0.01268 -0.01288 2.12321 A2 1.98179 0.01018 0.00000 0.10107 0.09982 2.08161 A3 2.12912 -0.00844 0.00000 -0.10050 -0.09985 2.02927 A4 2.07462 0.00032 0.00000 -0.00574 -0.00528 2.06934 A5 1.81693 -0.00322 0.00000 0.02317 0.02259 1.83952 A6 2.10217 0.00094 0.00000 0.00809 0.00718 2.10935 A7 1.82013 0.00203 0.00000 -0.02217 -0.02272 1.79741 A8 1.99808 -0.00068 0.00000 -0.01633 -0.01627 1.98180 A9 1.50264 0.00019 0.00000 0.02766 0.02830 1.53094 A10 2.09009 -0.00026 0.00000 0.00366 0.00355 2.09364 A11 1.76752 -0.00110 0.00000 -0.03644 -0.03536 1.73216 A12 2.09262 0.00115 0.00000 0.00975 0.00870 2.10133 A13 1.81714 0.00159 0.00000 0.02237 0.02242 1.83956 A14 1.99369 0.00002 0.00000 0.00574 0.00584 1.99952 A15 1.55452 -0.00233 0.00000 -0.02395 -0.02462 1.52991 A16 2.12792 -0.00074 0.00000 -0.00936 -0.00974 2.11818 A17 2.05297 0.00132 0.00000 0.01651 0.01511 2.06807 A18 2.06373 -0.00041 0.00000 -0.02544 -0.02579 2.03794 A19 1.59962 -0.00102 0.00000 0.00156 0.00169 1.60131 A20 1.61296 -0.00042 0.00000 0.00638 0.00686 1.61982 A21 1.91514 0.00111 0.00000 -0.03300 -0.03377 1.88137 A22 2.00193 0.00020 0.00000 0.00490 0.00477 2.00670 A23 2.08274 0.00003 0.00000 -0.00091 -0.00101 2.08173 A24 2.09389 -0.00010 0.00000 0.00908 0.00897 2.10287 A25 1.88160 0.00534 0.00000 0.04348 0.04375 1.92534 A26 1.61542 -0.00199 0.00000 -0.02054 -0.02032 1.59510 A27 1.61039 -0.00213 0.00000 0.01306 0.01246 1.62285 A28 2.08278 -0.00088 0.00000 -0.01413 -0.01379 2.06899 A29 2.09273 0.00015 0.00000 0.00253 0.00133 2.09405 A30 2.01426 0.00005 0.00000 -0.00588 -0.00593 2.00833 D1 3.02498 -0.00159 0.00000 0.00977 0.00917 3.03415 D2 1.01077 -0.00197 0.00000 0.02397 0.02434 1.03511 D3 -0.62629 -0.00052 0.00000 -0.02549 -0.02605 -0.65234 D4 0.16427 -0.00097 0.00000 0.07083 0.07216 0.23643 D5 -1.84994 -0.00136 0.00000 0.08503 0.08733 -1.76261 D6 2.79619 0.00010 0.00000 0.03557 0.03694 2.83312 D7 0.02003 -0.00145 0.00000 0.01081 0.01022 0.03025 D8 -2.82144 -0.00204 0.00000 0.08432 0.08401 -2.73744 D9 2.85733 0.00093 0.00000 -0.02210 -0.01964 2.83769 D10 0.01585 0.00034 0.00000 0.05140 0.05415 0.07001 D11 -0.82397 -0.00124 0.00000 -0.00072 -0.00087 -0.82483 D12 -2.95267 -0.00083 0.00000 0.01189 0.01174 -2.94093 D13 1.31344 -0.00060 0.00000 0.01824 0.01831 1.33175 D14 -3.01060 -0.00101 0.00000 0.00530 0.00546 -3.00513 D15 1.14388 -0.00060 0.00000 0.01791 0.01807 1.16195 D16 -0.87319 -0.00038 0.00000 0.02426 0.02464 -0.84855 D17 1.27799 -0.00044 0.00000 0.01617 0.01650 1.29449 D18 -0.85072 -0.00003 0.00000 0.02879 0.02911 -0.82161 D19 -2.86779 0.00020 0.00000 0.03513 0.03568 -2.83211 D20 -2.99246 0.00031 0.00000 0.00940 0.00886 -2.98359 D21 -0.15276 0.00119 0.00000 -0.05763 -0.05702 -0.20978 D22 -1.00977 0.00138 0.00000 0.01301 0.01322 -0.99655 D23 1.82993 0.00227 0.00000 -0.05402 -0.05266 1.77727 D24 0.65662 -0.00173 0.00000 -0.03454 -0.03488 0.62174 D25 -2.78686 -0.00085 0.00000 -0.10157 -0.10077 -2.88763 D26 3.02617 0.00030 0.00000 0.01832 0.01847 3.04464 D27 -1.25314 0.00041 0.00000 0.02365 0.02373 -1.22941 D28 0.89562 0.00043 0.00000 0.02716 0.02716 0.92278 D29 -1.07740 0.00019 0.00000 0.01552 0.01567 -1.06173 D30 0.92647 0.00030 0.00000 0.02085 0.02092 0.94739 D31 3.07524 0.00032 0.00000 0.02436 0.02436 3.09959 D32 0.92589 -0.00026 0.00000 0.01720 0.01693 0.94282 D33 2.92976 -0.00014 0.00000 0.02253 0.02219 2.95195 D34 -1.20466 -0.00013 0.00000 0.02604 0.02562 -1.17904 D35 -0.03795 -0.00019 0.00000 -0.02150 -0.02153 -0.05948 D36 1.76929 0.00043 0.00000 -0.02502 -0.02501 1.74428 D37 -1.84360 -0.00117 0.00000 -0.06800 -0.06799 -1.91159 D38 -1.84766 0.00034 0.00000 -0.00104 -0.00101 -1.84867 D39 -0.04041 0.00096 0.00000 -0.00456 -0.00449 -0.04491 D40 2.62988 -0.00064 0.00000 -0.04753 -0.04747 2.58241 D41 1.79432 0.00000 0.00000 -0.03151 -0.03170 1.76262 D42 -2.68162 0.00062 0.00000 -0.03503 -0.03519 -2.71680 D43 -0.01133 -0.00099 0.00000 -0.07801 -0.07816 -0.08949 Item Value Threshold Converged? Maximum Force 0.027890 0.000450 NO RMS Force 0.003585 0.000300 NO Maximum Displacement 0.134576 0.001800 NO RMS Displacement 0.044111 0.001200 NO Predicted change in Energy=-3.686670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519121 1.167260 -0.418836 2 6 0 -1.157487 0.900019 -0.306040 3 6 0 -2.156381 3.575070 -0.445362 4 6 0 -3.011148 2.484067 -0.469765 5 1 0 -3.237453 0.394436 -0.149398 6 1 0 -4.046029 2.664373 -0.177169 7 1 0 -2.560058 4.578630 -0.337263 8 1 0 -0.839394 -0.131281 -0.168808 9 6 0 -1.040667 3.133892 1.565025 10 1 0 -0.361042 3.967291 1.409344 11 1 0 -1.915833 3.362404 2.162732 12 6 0 -0.547987 1.831835 1.501828 13 1 0 0.500566 1.684547 1.255261 14 1 0 -0.988987 1.054893 2.117254 15 1 0 -0.425476 1.514764 -0.818914 16 1 0 -1.191735 3.527790 -0.939447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392189 0.000000 3 C 2.435125 2.858863 0.000000 4 C 1.406650 2.443782 1.386185 0.000000 5 H 1.088970 2.146255 3.372350 2.126125 0.000000 6 H 2.152022 3.387215 2.114726 1.090459 2.409810 7 H 3.412591 3.937049 1.087094 2.146680 4.242834 8 H 2.137804 1.087932 3.943092 3.412789 2.455085 9 C 3.160565 2.916285 2.341178 2.906103 3.907651 10 H 3.979915 3.603473 2.610942 3.571283 4.844452 11 H 3.441963 3.568370 2.627784 2.983493 3.987664 12 C 2.831251 2.123243 3.068771 3.221762 3.467837 13 H 3.491232 2.408793 3.677712 3.993380 4.196456 14 H 2.964067 2.434078 3.779035 3.581109 3.260294 15 H 2.159670 1.084800 2.716696 2.783371 3.100098 16 H 2.757733 2.703249 1.084849 2.149470 3.824533 6 7 8 9 10 6 H 0.000000 7 H 2.428605 0.000000 8 H 4.254205 5.017203 0.000000 9 C 3.505408 2.830992 3.702437 0.000000 10 H 4.218264 2.874029 4.417881 1.086592 0.000000 11 H 3.240389 2.853806 4.335970 1.084152 1.830535 12 C 3.968432 3.869828 2.594179 1.393585 2.145617 13 H 4.866564 4.503251 2.668464 2.138213 2.444796 14 H 4.147326 4.572706 2.579819 2.151712 3.062273 15 H 3.852511 3.765064 1.817534 2.946727 3.314238 16 H 3.077913 1.827348 3.755906 2.539756 2.529828 11 12 13 14 15 11 H 0.000000 12 C 2.156488 0.000000 13 H 3.078586 1.087177 0.000000 14 H 2.487111 1.084836 1.832557 0.000000 15 H 3.811188 2.345504 2.277845 3.024915 0.000000 16 H 3.189857 3.041464 3.328388 3.936972 2.157303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095540 -0.981068 -0.286727 2 6 0 0.032737 -1.441281 0.485829 3 6 0 0.824058 1.305818 0.504654 4 6 0 1.473156 0.373944 -0.290200 5 1 0 1.439989 -1.579540 -1.128773 6 1 0 2.020912 0.759097 -1.150853 7 1 0 1.031606 2.365438 0.378547 8 1 0 -0.281164 -2.476973 0.374453 9 6 0 -1.363748 1.004094 -0.272252 10 1 0 -1.759030 1.685139 0.476488 11 1 0 -1.142320 1.457318 -1.231910 12 6 0 -1.663493 -0.354017 -0.184110 13 1 0 -2.253197 -0.702127 0.660296 14 1 0 -1.758271 -0.947950 -1.086955 15 1 0 -0.152437 -1.036259 1.474999 16 1 0 0.464416 1.030915 1.490546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771356 3.5017206 2.2964751 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7771410990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997454 0.003688 0.000348 0.071217 Ang= 8.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541961310 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006461941 0.005957701 0.002262414 2 6 0.000777686 -0.001883712 0.000708537 3 6 0.002944048 0.000018297 0.003422395 4 6 0.004809841 -0.001316353 0.009247315 5 1 0.001665999 -0.002625390 -0.002486510 6 1 -0.001464499 -0.002802364 -0.005455945 7 1 0.000402337 0.000133076 0.000707061 8 1 0.000694038 -0.000046831 -0.000099001 9 6 0.000003455 0.004862433 -0.004475779 10 1 -0.000987831 0.000364341 -0.001381483 11 1 -0.000432544 -0.000451422 -0.000248401 12 6 -0.001817440 -0.002777866 -0.005227663 13 1 0.000538724 -0.000123744 0.003485437 14 1 0.000304845 0.000604739 0.000887494 15 1 -0.001857804 -0.000226917 -0.002642429 16 1 0.000881084 0.000314013 0.001296557 ------------------------------------------------------------------- Cartesian Forces: Max 0.009247315 RMS 0.002838756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007780272 RMS 0.001480630 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05818 -0.00223 0.00020 0.01036 0.01066 Eigenvalues --- 0.01255 0.01802 0.02175 0.02424 0.02770 Eigenvalues --- 0.03245 0.03578 0.03821 0.03895 0.04225 Eigenvalues --- 0.04358 0.04579 0.04985 0.05022 0.05295 Eigenvalues --- 0.05508 0.06638 0.08104 0.08401 0.09718 Eigenvalues --- 0.11634 0.17264 0.17547 0.28056 0.28489 Eigenvalues --- 0.28620 0.28827 0.28927 0.29500 0.30044 Eigenvalues --- 0.33488 0.35550 0.38798 0.38941 0.39886 Eigenvalues --- 0.40059 0.82072 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D24 R2 1 -0.65376 -0.54358 -0.19435 0.16903 -0.16163 D6 D40 D25 D42 D38 1 -0.15706 -0.15268 0.12058 0.11169 -0.08612 RFO step: Lambda0=4.726995109D-04 Lambda=-5.50382469D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.04494631 RMS(Int)= 0.00079522 Iteration 2 RMS(Cart)= 0.00102252 RMS(Int)= 0.00037958 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00037958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00032 0.00000 -0.01019 -0.00993 2.62093 R2 2.65818 -0.00374 0.00000 0.00302 0.00359 2.66177 R3 2.05786 0.00015 0.00000 -0.00043 -0.00043 2.05742 R4 2.05589 0.00024 0.00000 -0.00089 -0.00089 2.05500 R5 4.01235 0.00072 0.00000 0.19670 0.19651 4.20886 R6 2.04997 -0.00013 0.00000 -0.00034 -0.00034 2.04964 R7 2.61951 0.00220 0.00000 0.01115 0.01149 2.63100 R8 2.05431 0.00004 0.00000 0.00114 0.00114 2.05545 R9 4.42419 -0.00778 0.00000 -0.19747 -0.19767 4.22652 R10 2.05007 0.00018 0.00000 0.00037 0.00037 2.05044 R11 2.06067 -0.00054 0.00000 -0.00028 -0.00028 2.06039 R12 2.05336 -0.00014 0.00000 0.00121 0.00121 2.05458 R13 2.04875 0.00012 0.00000 0.00111 0.00111 2.04986 R14 2.63349 0.00258 0.00000 0.00224 0.00167 2.63516 R15 2.05447 -0.00025 0.00000 -0.00126 -0.00126 2.05320 R16 2.05004 -0.00006 0.00000 -0.00104 -0.00104 2.04900 A1 2.12321 -0.00089 0.00000 0.00384 0.00419 2.12739 A2 2.08161 -0.00137 0.00000 0.02393 0.02375 2.10536 A3 2.02927 0.00267 0.00000 -0.02303 -0.02324 2.00603 A4 2.06934 0.00029 0.00000 0.01184 0.01193 2.08128 A5 1.83952 -0.00031 0.00000 -0.05001 -0.04965 1.78987 A6 2.10935 -0.00125 0.00000 0.00559 0.00409 2.11344 A7 1.79741 0.00098 0.00000 0.02151 0.02132 1.81874 A8 1.98180 0.00018 0.00000 0.00867 0.00855 1.99035 A9 1.53094 0.00083 0.00000 -0.01957 -0.01957 1.51137 A10 2.09364 0.00024 0.00000 -0.01572 -0.01577 2.07787 A11 1.73216 0.00068 0.00000 0.05310 0.05329 1.78545 A12 2.10133 0.00030 0.00000 -0.00114 -0.00257 2.09876 A13 1.83956 -0.00044 0.00000 -0.01802 -0.01809 1.82147 A14 1.99952 -0.00005 0.00000 -0.00667 -0.00686 1.99266 A15 1.52991 -0.00144 0.00000 0.01705 0.01709 1.54699 A16 2.11818 0.00147 0.00000 -0.00245 -0.00212 2.11606 A17 2.06807 -0.00301 0.00000 0.03341 0.03321 2.10128 A18 2.03794 0.00246 0.00000 -0.02043 -0.02092 2.01703 A19 1.60131 -0.00085 0.00000 0.00565 0.00617 1.60748 A20 1.61982 -0.00006 0.00000 0.01065 0.01100 1.63082 A21 1.88137 -0.00003 0.00000 0.02132 0.02033 1.90171 A22 2.00670 0.00001 0.00000 -0.00741 -0.00768 1.99901 A23 2.08173 0.00106 0.00000 -0.00646 -0.00650 2.07523 A24 2.10287 -0.00066 0.00000 -0.00369 -0.00411 2.09876 A25 1.92534 -0.00022 0.00000 -0.01399 -0.01496 1.91038 A26 1.59510 0.00167 0.00000 -0.00550 -0.00508 1.59001 A27 1.62285 0.00041 0.00000 -0.01737 -0.01691 1.60595 A28 2.06899 -0.00057 0.00000 0.00926 0.00935 2.07834 A29 2.09405 -0.00004 0.00000 0.00322 0.00272 2.09677 A30 2.00833 -0.00029 0.00000 0.00617 0.00587 2.01420 D1 3.03415 0.00036 0.00000 -0.02424 -0.02391 3.01023 D2 1.03511 -0.00082 0.00000 -0.02176 -0.02124 1.01387 D3 -0.65234 -0.00119 0.00000 0.03178 0.03216 -0.62018 D4 0.23643 -0.00151 0.00000 -0.03596 -0.03608 0.20035 D5 -1.76261 -0.00268 0.00000 -0.03349 -0.03340 -1.79601 D6 2.83312 -0.00306 0.00000 0.02006 0.02000 2.85312 D7 0.03025 -0.00062 0.00000 -0.03908 -0.03873 -0.00848 D8 -2.73744 -0.00392 0.00000 -0.06706 -0.06746 -2.80490 D9 2.83769 0.00047 0.00000 -0.01912 -0.01876 2.81893 D10 0.07001 -0.00283 0.00000 -0.04709 -0.04749 0.02251 D11 -0.82483 0.00007 0.00000 -0.02673 -0.02676 -0.85159 D12 -2.94093 0.00000 0.00000 -0.03087 -0.03106 -2.97200 D13 1.33175 0.00016 0.00000 -0.03578 -0.03589 1.29586 D14 -3.00513 -0.00059 0.00000 -0.02724 -0.02706 -3.03220 D15 1.16195 -0.00067 0.00000 -0.03138 -0.03137 1.13058 D16 -0.84855 -0.00051 0.00000 -0.03630 -0.03620 -0.88475 D17 1.29449 -0.00102 0.00000 -0.03280 -0.03225 1.26224 D18 -0.82161 -0.00110 0.00000 -0.03695 -0.03655 -0.85817 D19 -2.83211 -0.00094 0.00000 -0.04186 -0.04138 -2.87350 D20 -2.98359 -0.00054 0.00000 -0.01980 -0.01975 -3.00335 D21 -0.20978 0.00160 0.00000 0.01863 0.01856 -0.19122 D22 -0.99655 -0.00050 0.00000 -0.01153 -0.01186 -1.00841 D23 1.77727 0.00164 0.00000 0.02689 0.02645 1.80372 D24 0.62174 -0.00173 0.00000 0.03988 0.03975 0.66149 D25 -2.88763 0.00040 0.00000 0.07831 0.07806 -2.80957 D26 3.04464 0.00000 0.00000 -0.03335 -0.03308 3.01157 D27 -1.22941 -0.00005 0.00000 -0.03979 -0.03963 -1.26905 D28 0.92278 -0.00079 0.00000 -0.03360 -0.03354 0.88925 D29 -1.06173 0.00041 0.00000 -0.03399 -0.03393 -1.09567 D30 0.94739 0.00036 0.00000 -0.04043 -0.04049 0.90690 D31 3.09959 -0.00039 0.00000 -0.03425 -0.03440 3.06520 D32 0.94282 -0.00010 0.00000 -0.03756 -0.03789 0.90493 D33 2.95195 -0.00015 0.00000 -0.04400 -0.04444 2.90750 D34 -1.17904 -0.00089 0.00000 -0.03782 -0.03835 -1.21739 D35 -0.05948 -0.00030 0.00000 0.03814 0.03828 -0.02120 D36 1.74428 0.00135 0.00000 0.02695 0.02691 1.77119 D37 -1.91159 -0.00065 0.00000 0.06849 0.06879 -1.84280 D38 -1.84867 0.00029 0.00000 0.02034 0.02053 -1.82814 D39 -0.04491 0.00194 0.00000 0.00915 0.00916 -0.03575 D40 2.58241 -0.00006 0.00000 0.05069 0.05104 2.63344 D41 1.76262 -0.00072 0.00000 0.06446 0.06429 1.82691 D42 -2.71680 0.00094 0.00000 0.05327 0.05292 -2.66388 D43 -0.08949 -0.00106 0.00000 0.09480 0.09480 0.00531 Item Value Threshold Converged? Maximum Force 0.007780 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.150830 0.001800 NO RMS Displacement 0.044898 0.001200 NO Predicted change in Energy=-2.087020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515302 1.140007 -0.434757 2 6 0 -1.158984 0.858951 -0.364095 3 6 0 -2.136399 3.550345 -0.376965 4 6 0 -3.001717 2.461854 -0.446389 5 1 0 -3.253033 0.381645 -0.177858 6 1 0 -4.040752 2.669603 -0.189429 7 1 0 -2.551708 4.548504 -0.257447 8 1 0 -0.835922 -0.171183 -0.233608 9 6 0 -1.045518 3.170349 1.538201 10 1 0 -0.357573 3.992306 1.356000 11 1 0 -1.901612 3.427294 2.152805 12 6 0 -0.554069 1.865389 1.528449 13 1 0 0.496251 1.698300 1.306162 14 1 0 -1.029247 1.100210 2.132092 15 1 0 -0.429411 1.491614 -0.857923 16 1 0 -1.183235 3.524801 -0.894795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386934 0.000000 3 C 2.440623 2.863409 0.000000 4 C 1.408551 2.443714 1.392268 0.000000 5 H 1.088741 2.155817 3.365587 2.112472 0.000000 6 H 2.174131 3.407867 2.106523 1.090313 2.419790 7 H 3.413300 3.945105 1.087698 2.142968 4.226216 8 H 2.140093 1.087461 3.944814 3.415966 2.480152 9 C 3.189846 2.995690 2.236577 2.875287 3.949031 10 H 3.999777 3.663181 2.522443 3.547166 4.875785 11 H 3.507674 3.671875 2.543620 2.982971 4.066240 12 C 2.868239 2.227232 2.995572 3.201053 3.520992 13 H 3.523058 2.496811 3.632331 3.986255 4.241818 14 H 2.966253 2.511172 3.677542 3.520409 3.285944 15 H 2.157229 1.084622 2.717260 2.779835 3.109238 16 H 2.770069 2.718269 1.085045 2.153556 3.831121 6 7 8 9 10 6 H 0.000000 7 H 2.398363 0.000000 8 H 4.282867 5.021945 0.000000 9 C 3.493834 2.718873 3.788016 0.000000 10 H 4.207577 2.779711 4.482221 1.087235 0.000000 11 H 3.261299 2.736612 4.447437 1.084738 1.827072 12 C 3.969235 3.791977 2.707750 1.394467 2.142925 13 H 4.874896 4.456297 2.764153 2.144253 2.448257 14 H 4.113589 4.463016 2.692647 2.153705 3.068824 15 H 3.856984 3.769521 1.822063 2.989841 3.340670 16 H 3.065014 1.823979 3.770688 2.462533 2.442613 11 12 13 14 15 11 H 0.000000 12 C 2.155283 0.000000 13 H 3.075056 1.086509 0.000000 14 H 2.485311 1.084286 1.834943 0.000000 15 H 3.870235 2.418681 2.362802 3.074604 0.000000 16 H 3.132641 3.003600 3.316773 3.881288 2.168745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302230 -0.731096 -0.289647 2 6 0 0.399961 -1.443282 0.486424 3 6 0 0.460330 1.419460 0.499626 4 6 0 1.339909 0.676938 -0.283579 5 1 0 1.791930 -1.199738 -1.141659 6 1 0 1.814519 1.219614 -1.101521 7 1 0 0.431180 2.500295 0.381171 8 1 0 0.323229 -2.520437 0.358282 9 6 0 -1.534572 0.726607 -0.236989 10 1 0 -2.057445 1.272727 0.544316 11 1 0 -1.445649 1.260165 -1.177237 12 6 0 -1.564467 -0.667441 -0.220438 13 1 0 -2.080231 -1.174997 0.590040 14 1 0 -1.493915 -1.224506 -1.148004 15 1 0 0.110474 -1.093800 1.471546 16 1 0 0.185564 1.073561 1.490677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3363291 3.5226384 2.2892114 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5343603754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993920 -0.009474 0.002173 -0.109676 Ang= -12.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542982434 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011086916 0.010476659 0.003213451 2 6 0.001208961 -0.001015421 0.003576510 3 6 0.001421913 -0.001256732 0.001276598 4 6 0.007542741 0.002966865 0.005535226 5 1 0.003314373 -0.004883110 -0.002733975 6 1 -0.001156553 -0.006139547 -0.003220801 7 1 0.000801624 0.000323083 0.000345387 8 1 0.000504434 0.000013502 0.000311351 9 6 -0.000662700 0.002401910 -0.005028690 10 1 -0.000545540 0.000044740 -0.000376146 11 1 -0.000343393 -0.000891724 -0.000219693 12 6 -0.001101402 -0.002149915 -0.004709448 13 1 0.000128256 -0.000468993 0.001582029 14 1 0.000448653 0.000237739 0.000539851 15 1 -0.001422940 0.000253471 -0.001159760 16 1 0.000948491 0.000087473 0.001068111 ------------------------------------------------------------------- Cartesian Forces: Max 0.011086916 RMS 0.003299199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006621531 RMS 0.001696727 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05862 -0.00166 0.00506 0.00928 0.01071 Eigenvalues --- 0.01257 0.01799 0.02342 0.02751 0.02787 Eigenvalues --- 0.03579 0.03810 0.03886 0.04132 0.04292 Eigenvalues --- 0.04576 0.04748 0.05004 0.05118 0.05291 Eigenvalues --- 0.05937 0.06965 0.08114 0.08842 0.09727 Eigenvalues --- 0.11678 0.17364 0.17564 0.28056 0.28492 Eigenvalues --- 0.28634 0.28828 0.28929 0.29501 0.30642 Eigenvalues --- 0.33504 0.35963 0.38804 0.38944 0.39886 Eigenvalues --- 0.40065 0.82134 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D24 R2 1 -0.60986 -0.59496 -0.18904 0.17822 -0.15913 D40 D6 D42 D25 R7 1 -0.14226 -0.13209 0.12713 0.12343 0.08578 RFO step: Lambda0=5.245366228D-04 Lambda=-3.64930213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08992475 RMS(Int)= 0.00529758 Iteration 2 RMS(Cart)= 0.00569765 RMS(Int)= 0.00163687 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00163684 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00163684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00077 0.00000 -0.00949 -0.00948 2.61145 R2 2.66177 -0.00585 0.00000 0.05409 0.05482 2.71660 R3 2.05742 0.00051 0.00000 0.00347 0.00347 2.06089 R4 2.05500 0.00018 0.00000 -0.00015 -0.00015 2.05486 R5 4.20886 -0.00348 0.00000 0.03777 0.03874 4.24760 R6 2.04964 -0.00028 0.00000 -0.00047 -0.00047 2.04916 R7 2.63100 0.00025 0.00000 -0.02301 -0.02225 2.60875 R8 2.05545 0.00003 0.00000 0.00079 0.00079 2.05624 R9 4.22652 -0.00525 0.00000 -0.03019 -0.03159 4.19493 R10 2.05044 0.00032 0.00000 0.00129 0.00129 2.05173 R11 2.06039 -0.00083 0.00000 -0.00416 -0.00416 2.05623 R12 2.05458 -0.00025 0.00000 0.00004 0.00004 2.05462 R13 2.04986 -0.00006 0.00000 0.00083 0.00083 2.05069 R14 2.63516 0.00075 0.00000 -0.00743 -0.00830 2.62686 R15 2.05320 -0.00013 0.00000 -0.00056 -0.00056 2.05264 R16 2.04900 -0.00006 0.00000 -0.00225 -0.00225 2.04676 A1 2.12739 -0.00098 0.00000 -0.01846 -0.01978 2.10761 A2 2.10536 -0.00449 0.00000 -0.05322 -0.05404 2.05133 A3 2.00603 0.00581 0.00000 0.08732 0.08806 2.09409 A4 2.08128 0.00012 0.00000 0.01681 0.01721 2.09849 A5 1.78987 0.00108 0.00000 -0.03276 -0.03535 1.75452 A6 2.11344 -0.00089 0.00000 0.00808 0.00551 2.11895 A7 1.81874 0.00012 0.00000 0.01167 0.01237 1.83111 A8 1.99035 0.00038 0.00000 0.00985 0.00910 1.99945 A9 1.51137 -0.00051 0.00000 -0.05440 -0.05277 1.45860 A10 2.07787 0.00055 0.00000 0.00825 0.00803 2.08590 A11 1.78545 -0.00007 0.00000 0.01462 0.01386 1.79931 A12 2.09876 0.00028 0.00000 0.01627 0.01647 2.11523 A13 1.82147 -0.00022 0.00000 -0.00380 -0.00198 1.81949 A14 1.99266 -0.00023 0.00000 -0.01270 -0.01297 1.97969 A15 1.54699 -0.00102 0.00000 -0.03734 -0.03874 1.50825 A16 2.11606 0.00140 0.00000 0.00579 0.00467 2.12073 A17 2.10128 -0.00662 0.00000 -0.14699 -0.14931 1.95198 A18 2.01703 0.00580 0.00000 0.16225 0.16319 2.18022 A19 1.60748 -0.00077 0.00000 -0.00789 -0.00560 1.60188 A20 1.63082 -0.00021 0.00000 0.00576 0.00827 1.63909 A21 1.90171 0.00082 0.00000 0.01427 0.00844 1.91015 A22 1.99901 0.00026 0.00000 0.00391 0.00350 2.00251 A23 2.07523 0.00054 0.00000 0.00262 0.00290 2.07813 A24 2.09876 -0.00074 0.00000 -0.01245 -0.01169 2.08707 A25 1.91038 -0.00140 0.00000 -0.00852 -0.01188 1.89850 A26 1.59001 0.00125 0.00000 -0.02386 -0.02223 1.56778 A27 1.60595 0.00066 0.00000 -0.02047 -0.01891 1.58704 A28 2.07834 0.00000 0.00000 0.01658 0.01666 2.09501 A29 2.09677 0.00021 0.00000 0.01035 0.00986 2.10663 A30 2.01420 -0.00043 0.00000 -0.00381 -0.00465 2.00955 D1 3.01023 0.00066 0.00000 0.01073 0.00927 3.01950 D2 1.01387 -0.00032 0.00000 0.01121 0.01096 1.02483 D3 -0.62018 -0.00015 0.00000 0.09445 0.09418 -0.52600 D4 0.20035 -0.00163 0.00000 -0.06198 -0.06102 0.13933 D5 -1.79601 -0.00261 0.00000 -0.06150 -0.05934 -1.85535 D6 2.85312 -0.00244 0.00000 0.02173 0.02389 2.87701 D7 -0.00848 0.00055 0.00000 0.02822 0.02578 0.01730 D8 -2.80490 -0.00252 0.00000 -0.07480 -0.06967 -2.87457 D9 2.81893 0.00097 0.00000 0.07339 0.07219 2.89112 D10 0.02251 -0.00210 0.00000 -0.02963 -0.02327 -0.00075 D11 -0.85159 0.00026 0.00000 -0.14768 -0.14775 -0.99934 D12 -2.97200 0.00006 0.00000 -0.15350 -0.15396 -3.12595 D13 1.29586 0.00040 0.00000 -0.14776 -0.14819 1.14767 D14 -3.03220 -0.00043 0.00000 -0.15661 -0.15607 3.09492 D15 1.13058 -0.00063 0.00000 -0.16243 -0.16227 0.96831 D16 -0.88475 -0.00029 0.00000 -0.15669 -0.15650 -1.04126 D17 1.26224 -0.00070 0.00000 -0.15370 -0.15275 1.10949 D18 -0.85817 -0.00090 0.00000 -0.15953 -0.15896 -1.01712 D19 -2.87350 -0.00056 0.00000 -0.15378 -0.15319 -3.02668 D20 -3.00335 0.00012 0.00000 -0.01931 -0.02038 -3.02373 D21 -0.19122 0.00077 0.00000 0.02264 0.02554 -0.16568 D22 -1.00841 0.00007 0.00000 -0.00965 -0.00883 -1.01723 D23 1.80372 0.00072 0.00000 0.03230 0.03710 1.84082 D24 0.66149 -0.00110 0.00000 -0.04070 -0.04208 0.61941 D25 -2.80957 -0.00046 0.00000 0.00125 0.00384 -2.80572 D26 3.01157 -0.00007 0.00000 -0.11757 -0.11769 2.89388 D27 -1.26905 0.00012 0.00000 -0.11391 -0.11411 -1.38315 D28 0.88925 -0.00054 0.00000 -0.12069 -0.12059 0.76865 D29 -1.09567 0.00042 0.00000 -0.10323 -0.10302 -1.19869 D30 0.90690 0.00061 0.00000 -0.09957 -0.09943 0.80747 D31 3.06520 -0.00005 0.00000 -0.10635 -0.10592 2.95927 D32 0.90493 -0.00011 0.00000 -0.12685 -0.12663 0.77830 D33 2.90750 0.00008 0.00000 -0.12318 -0.12305 2.78446 D34 -1.21739 -0.00058 0.00000 -0.12997 -0.12954 -1.34692 D35 -0.02120 -0.00031 0.00000 0.15144 0.15126 0.13006 D36 1.77119 0.00033 0.00000 0.12430 0.12375 1.89495 D37 -1.84280 -0.00029 0.00000 0.17790 0.17839 -1.66441 D38 -1.82814 -0.00015 0.00000 0.15068 0.15129 -1.67685 D39 -0.03575 0.00049 0.00000 0.12355 0.12378 0.08803 D40 2.63344 -0.00013 0.00000 0.17714 0.17842 2.81186 D41 1.82691 -0.00038 0.00000 0.16229 0.16148 1.98839 D42 -2.66388 0.00026 0.00000 0.13516 0.13397 -2.52991 D43 0.00531 -0.00036 0.00000 0.18875 0.18861 0.19392 Item Value Threshold Converged? Maximum Force 0.006622 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.330578 0.001800 NO RMS Displacement 0.089546 0.001200 NO Predicted change in Energy=-2.572216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513288 1.131513 -0.430160 2 6 0 -1.155435 0.877941 -0.389707 3 6 0 -2.156088 3.563149 -0.351006 4 6 0 -3.010558 2.479999 -0.400293 5 1 0 -3.187950 0.297380 -0.234165 6 1 0 -4.073671 2.514421 -0.170958 7 1 0 -2.564880 4.562783 -0.218257 8 1 0 -0.791501 -0.142639 -0.298203 9 6 0 -0.989429 3.199384 1.502199 10 1 0 -0.250141 3.946471 1.223911 11 1 0 -1.775853 3.560653 2.156896 12 6 0 -0.611589 1.862736 1.556238 13 1 0 0.427182 1.584758 1.402818 14 1 0 -1.204181 1.142389 2.106724 15 1 0 -0.437444 1.577056 -0.803939 16 1 0 -1.203405 3.551993 -0.871655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381919 0.000000 3 C 2.459006 2.865859 0.000000 4 C 1.437562 2.451160 1.380493 0.000000 5 H 1.090578 2.119519 3.426900 2.196109 0.000000 6 H 2.101051 3.352912 2.193028 1.088112 2.388257 7 H 3.438194 3.948922 1.088117 2.137698 4.310700 8 H 2.146025 1.087384 3.949399 3.436985 2.437351 9 C 3.214382 2.999328 2.219862 2.867395 4.033620 10 H 3.972628 3.583182 2.501986 3.522567 4.906381 11 H 3.624554 3.750607 2.536564 3.038343 4.284874 12 C 2.845510 2.247731 2.985710 3.156593 3.506212 13 H 3.494511 2.493474 3.696379 3.983808 4.172078 14 H 2.854761 2.510872 3.578637 3.367096 3.182631 15 H 2.155771 1.084371 2.665230 2.756656 3.086664 16 H 2.787370 2.717559 1.085728 2.153406 3.864883 6 7 8 9 10 6 H 0.000000 7 H 2.544498 0.000000 8 H 4.224784 5.029140 0.000000 9 C 3.575077 2.702012 3.801282 0.000000 10 H 4.314603 2.796015 4.396671 1.087257 0.000000 11 H 3.434162 2.695956 4.550916 1.085176 1.829512 12 C 3.923507 3.775503 2.737307 1.390076 2.140803 13 H 4.857851 4.522051 2.713404 2.150275 2.463425 14 H 3.912068 4.353864 2.757766 2.154716 3.090700 15 H 3.808079 3.712623 1.827150 2.873136 3.124322 16 H 3.131446 1.817206 3.761491 2.409419 2.335748 11 12 13 14 15 11 H 0.000000 12 C 2.144580 0.000000 13 H 3.053876 1.086211 0.000000 14 H 2.485424 1.083098 1.830989 0.000000 15 H 3.806908 2.383774 2.370109 3.041181 0.000000 16 H 3.082190 3.016372 3.420827 3.831049 2.119353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374070 -0.615020 -0.271957 2 6 0 0.550132 -1.383309 0.528391 3 6 0 0.305042 1.471453 0.470014 4 6 0 1.240380 0.815923 -0.305347 5 1 0 1.943304 -1.127476 -1.048309 6 1 0 1.757806 1.251040 -1.157950 7 1 0 0.155391 2.541285 0.339384 8 1 0 0.580411 -2.468328 0.463419 9 6 0 -1.613681 0.567358 -0.184894 10 1 0 -2.139720 0.979540 0.672729 11 1 0 -1.674612 1.168034 -1.086606 12 6 0 -1.464648 -0.810908 -0.287276 13 1 0 -1.940383 -1.464576 0.438154 14 1 0 -1.230316 -1.272628 -1.238593 15 1 0 0.147344 -0.998559 1.458762 16 1 0 0.052996 1.118682 1.465419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3213081 3.5396768 2.2966442 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6243105227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998670 0.003647 0.003037 -0.051330 Ang= 5.91 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540577211 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506649 0.021237797 -0.000915885 2 6 0.002949306 0.001143311 0.003048118 3 6 -0.003152734 0.005170725 0.003398216 4 6 0.002521041 -0.039837794 -0.001970702 5 1 -0.002410728 0.003801945 -0.001624388 6 1 -0.000027883 0.012668407 -0.000002826 7 1 -0.000003398 -0.000044305 0.000556324 8 1 0.000305661 -0.000033641 0.000208923 9 6 0.000870028 0.000866112 0.000564628 10 1 0.000779274 -0.000082286 0.002453602 11 1 -0.002126900 -0.000056278 -0.002929327 12 6 0.001719514 -0.002120646 -0.002753041 13 1 -0.000249593 -0.000321022 -0.000700397 14 1 0.000899277 0.001335189 0.003789730 15 1 -0.001200461 -0.001431015 -0.002953314 16 1 -0.001379054 -0.002296500 -0.000169659 ------------------------------------------------------------------- Cartesian Forces: Max 0.039837794 RMS 0.007033283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021535541 RMS 0.003266111 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05746 -0.00810 0.00680 0.00888 0.01076 Eigenvalues --- 0.01229 0.01861 0.02356 0.02758 0.02783 Eigenvalues --- 0.03564 0.03804 0.03859 0.04260 0.04303 Eigenvalues --- 0.04557 0.05004 0.05011 0.05172 0.05466 Eigenvalues --- 0.06559 0.07647 0.08175 0.09609 0.09740 Eigenvalues --- 0.11604 0.17208 0.17562 0.28058 0.28530 Eigenvalues --- 0.28638 0.28829 0.28930 0.29502 0.30891 Eigenvalues --- 0.33498 0.36019 0.38808 0.38943 0.39886 Eigenvalues --- 0.40064 0.82100 Eigenvectors required to have negative eigenvalues: R5 R9 D24 D3 R2 1 0.61144 0.60218 -0.18165 0.17923 0.14592 D42 D6 D40 D25 D36 1 -0.14565 0.12887 0.12273 -0.12131 -0.08876 RFO step: Lambda0=4.213673497D-04 Lambda=-1.18089604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.05232216 RMS(Int)= 0.00280249 Iteration 2 RMS(Cart)= 0.00261128 RMS(Int)= 0.00111080 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00111077 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 0.00304 0.00000 0.00385 0.00473 2.61618 R2 2.71660 -0.02154 0.00000 -0.08315 -0.08289 2.63370 R3 2.06089 -0.00171 0.00000 -0.00230 -0.00230 2.05859 R4 2.05486 0.00015 0.00000 -0.00053 -0.00053 2.05433 R5 4.24760 0.00095 0.00000 0.01505 0.01397 4.26156 R6 2.04916 -0.00059 0.00000 -0.00233 -0.00233 2.04683 R7 2.60875 0.00112 0.00000 0.00813 0.00749 2.61624 R8 2.05624 0.00003 0.00000 -0.00131 -0.00131 2.05493 R9 4.19493 -0.00055 0.00000 0.13930 0.14007 4.33500 R10 2.05173 -0.00111 0.00000 -0.00330 -0.00330 2.04842 R11 2.05623 0.00043 0.00000 0.00381 0.00381 2.06004 R12 2.05462 -0.00015 0.00000 -0.00038 -0.00038 2.05424 R13 2.05069 -0.00025 0.00000 -0.00059 -0.00059 2.05009 R14 2.62686 0.00008 0.00000 -0.00202 -0.00202 2.62484 R15 2.05264 -0.00006 0.00000 -0.00069 -0.00069 2.05195 R16 2.04676 0.00055 0.00000 0.00223 0.00223 2.04899 A1 2.10761 0.00331 0.00000 0.01835 0.01888 2.12649 A2 2.05133 0.00269 0.00000 0.02839 0.02721 2.07854 A3 2.09409 -0.00583 0.00000 -0.02866 -0.03083 2.06327 A4 2.09849 0.00073 0.00000 0.00958 0.00877 2.10726 A5 1.75452 0.00071 0.00000 -0.00438 -0.00400 1.75052 A6 2.11895 -0.00131 0.00000 -0.01116 -0.01055 2.10840 A7 1.83111 -0.00119 0.00000 -0.01451 -0.01334 1.81777 A8 1.99945 -0.00021 0.00000 0.00232 0.00251 2.00197 A9 1.45860 0.00233 0.00000 0.01577 0.01441 1.47302 A10 2.08590 0.00012 0.00000 0.00557 0.00584 2.09174 A11 1.79931 0.00284 0.00000 0.01253 0.01104 1.81035 A12 2.11523 -0.00169 0.00000 -0.01279 -0.01318 2.10205 A13 1.81949 -0.00094 0.00000 0.01988 0.01950 1.83899 A14 1.97969 0.00107 0.00000 0.01623 0.01631 1.99600 A15 1.50825 -0.00118 0.00000 -0.05553 -0.05448 1.45377 A16 2.12073 -0.00139 0.00000 0.00529 0.00491 2.12564 A17 1.95198 0.01317 0.00000 0.16187 0.16267 2.11465 A18 2.18022 -0.01186 0.00000 -0.15674 -0.15784 2.02238 A19 1.60188 0.00172 0.00000 0.03236 0.03212 1.63400 A20 1.63909 -0.00129 0.00000 -0.03103 -0.03047 1.60862 A21 1.91015 -0.00118 0.00000 -0.03334 -0.03367 1.87648 A22 2.00251 -0.00018 0.00000 -0.00044 -0.00028 2.00223 A23 2.07813 -0.00041 0.00000 0.00964 0.01017 2.08830 A24 2.08707 0.00098 0.00000 0.00766 0.00627 2.09335 A25 1.89850 -0.00273 0.00000 0.00628 0.00404 1.90253 A26 1.56778 0.00087 0.00000 -0.01334 -0.01180 1.55598 A27 1.58704 0.00289 0.00000 0.00429 0.00465 1.59168 A28 2.09501 0.00115 0.00000 0.01415 0.01368 2.10868 A29 2.10663 -0.00153 0.00000 -0.01566 -0.01488 2.09176 A30 2.00955 0.00007 0.00000 0.00265 0.00256 2.01211 D1 3.01950 0.00033 0.00000 -0.00059 -0.00074 3.01877 D2 1.02483 0.00096 0.00000 0.01622 0.01477 1.03960 D3 -0.52600 -0.00200 0.00000 0.00213 0.00200 -0.52399 D4 0.13933 0.00049 0.00000 -0.07305 -0.07425 0.06508 D5 -1.85535 0.00111 0.00000 -0.05624 -0.05874 -1.91409 D6 2.87701 -0.00185 0.00000 -0.07033 -0.07150 2.80551 D7 0.01730 -0.00086 0.00000 0.00736 0.00875 0.02605 D8 -2.87457 0.00108 0.00000 -0.01267 -0.01578 -2.89035 D9 2.89112 0.00029 0.00000 0.09027 0.09019 2.98132 D10 -0.00075 0.00223 0.00000 0.07024 0.06567 0.06492 D11 -0.99934 0.00163 0.00000 -0.06899 -0.06989 -1.06923 D12 -3.12595 0.00061 0.00000 -0.08021 -0.08074 3.07649 D13 1.14767 0.00052 0.00000 -0.08266 -0.08310 1.06456 D14 3.09492 0.00099 0.00000 -0.07161 -0.07237 3.02255 D15 0.96831 -0.00003 0.00000 -0.08283 -0.08322 0.88509 D16 -1.04126 -0.00012 0.00000 -0.08528 -0.08558 -1.12684 D17 1.10949 0.00064 0.00000 -0.07790 -0.07839 1.03110 D18 -1.01712 -0.00038 0.00000 -0.08912 -0.08923 -1.10636 D19 -3.02668 -0.00048 0.00000 -0.09157 -0.09160 -3.11828 D20 -3.02373 -0.00087 0.00000 -0.01719 -0.01536 -3.03910 D21 -0.16568 0.00086 0.00000 0.05648 0.05418 -0.11150 D22 -1.01723 0.00008 0.00000 0.01997 0.02091 -0.99632 D23 1.84082 0.00181 0.00000 0.09364 0.09045 1.93127 D24 0.61941 -0.00002 0.00000 -0.04239 -0.04082 0.57859 D25 -2.80572 0.00171 0.00000 0.03128 0.02872 -2.77700 D26 2.89388 -0.00089 0.00000 -0.07706 -0.07730 2.81657 D27 -1.38315 -0.00100 0.00000 -0.07665 -0.07734 -1.46049 D28 0.76865 -0.00089 0.00000 -0.09313 -0.09304 0.67561 D29 -1.19869 0.00017 0.00000 -0.05548 -0.05557 -1.25425 D30 0.80747 0.00006 0.00000 -0.05506 -0.05560 0.75187 D31 2.95927 0.00017 0.00000 -0.07155 -0.07131 2.88796 D32 0.77830 0.00094 0.00000 -0.05176 -0.05195 0.72635 D33 2.78446 0.00083 0.00000 -0.05134 -0.05198 2.73247 D34 -1.34692 0.00094 0.00000 -0.06783 -0.06769 -1.41461 D35 0.13006 0.00056 0.00000 0.08964 0.08851 0.21857 D36 1.89495 0.00038 0.00000 0.08368 0.08278 1.97773 D37 -1.66441 -0.00047 0.00000 0.08750 0.08715 -1.57726 D38 -1.67685 -0.00061 0.00000 0.06637 0.06589 -1.61096 D39 0.08803 -0.00079 0.00000 0.06042 0.06017 0.14820 D40 2.81186 -0.00164 0.00000 0.06424 0.06453 2.87640 D41 1.98839 -0.00138 0.00000 0.03117 0.03050 2.01889 D42 -2.52991 -0.00156 0.00000 0.02521 0.02478 -2.50513 D43 0.19392 -0.00241 0.00000 0.02903 0.02914 0.22306 Item Value Threshold Converged? Maximum Force 0.021536 0.000450 NO RMS Force 0.003266 0.000300 NO Maximum Displacement 0.166933 0.001800 NO RMS Displacement 0.052528 0.001200 NO Predicted change in Energy=-6.064140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500285 1.127431 -0.426839 2 6 0 -1.136168 0.893834 -0.391563 3 6 0 -2.212037 3.536517 -0.353998 4 6 0 -3.026379 2.417588 -0.393544 5 1 0 -3.184611 0.288818 -0.303838 6 1 0 -4.083039 2.590772 -0.188962 7 1 0 -2.653217 4.522948 -0.232319 8 1 0 -0.747767 -0.117719 -0.303824 9 6 0 -0.928342 3.209517 1.518848 10 1 0 -0.171176 3.925302 1.208943 11 1 0 -1.697717 3.615145 2.167270 12 6 0 -0.612878 1.858134 1.578683 13 1 0 0.411360 1.519909 1.453774 14 1 0 -1.264419 1.174969 2.112014 15 1 0 -0.439578 1.611764 -0.806922 16 1 0 -1.251977 3.535058 -0.857280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384423 0.000000 3 C 2.427362 2.853538 0.000000 4 C 1.393696 2.427906 1.384456 0.000000 5 H 1.089360 2.137723 3.390570 2.136527 0.000000 6 H 2.168655 3.406567 2.102931 1.090127 2.473734 7 H 3.404521 3.936657 1.087425 2.144245 4.267945 8 H 2.153334 1.087103 3.937009 3.409971 2.470523 9 C 3.254503 3.009194 2.293982 2.947229 4.116239 10 H 3.991066 3.561267 2.599817 3.604629 4.959164 11 H 3.682695 3.777367 2.574393 3.123661 4.402463 12 C 2.849272 2.255122 3.018200 3.166648 3.552527 13 H 3.488326 2.488389 3.770538 4.004555 4.187576 14 H 2.824075 2.522575 3.543459 3.305515 3.210723 15 H 2.150710 1.083137 2.655452 2.740762 3.088444 16 H 2.745945 2.684468 1.083979 2.147625 3.818304 6 7 8 9 10 6 H 0.000000 7 H 2.404075 0.000000 8 H 4.298041 5.017135 0.000000 9 C 3.640271 2.786913 3.798058 0.000000 10 H 4.363230 2.931713 4.355105 1.087055 0.000000 11 H 3.505842 2.737721 4.576351 1.084861 1.828911 12 C 3.962744 3.813652 2.732402 1.389005 2.145924 13 H 4.903565 4.610074 2.667312 2.157269 2.487007 14 H 3.904306 4.316668 2.788234 2.145736 3.094357 15 H 3.822976 3.702075 1.827347 2.863724 3.080294 16 H 3.058306 1.824822 3.728715 2.420063 2.364255 11 12 13 14 15 11 H 0.000000 12 C 2.147184 0.000000 13 H 3.057335 1.085846 0.000000 14 H 2.478963 1.084280 1.833167 0.000000 15 H 3.800299 2.404546 2.417288 3.064530 0.000000 16 H 3.058268 3.025630 3.488336 3.793005 2.088442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334200 -0.681788 -0.268107 2 6 0 0.463929 -1.400206 0.533847 3 6 0 0.428325 1.451939 0.452093 4 6 0 1.307038 0.710700 -0.319366 5 1 0 1.936497 -1.212643 -1.004406 6 1 0 1.822783 1.256228 -1.109798 7 1 0 0.366938 2.529345 0.318231 8 1 0 0.422500 -2.484992 0.476277 9 6 0 -1.634431 0.646478 -0.146757 10 1 0 -2.122154 1.039380 0.741748 11 1 0 -1.681547 1.295609 -1.014705 12 6 0 -1.514339 -0.727167 -0.314122 13 1 0 -2.018168 -1.415588 0.357663 14 1 0 -1.260711 -1.132099 -1.287449 15 1 0 0.089021 -0.981376 1.459704 16 1 0 0.136505 1.106404 1.437211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784948 3.4536223 2.2699933 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3711720300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.002729 -0.001242 0.028254 Ang= -3.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541769236 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484224 -0.009710911 -0.003473365 2 6 0.000700705 0.001348174 0.003900276 3 6 0.002787547 0.001392174 0.000381494 4 6 -0.002417885 0.016027413 0.000856487 5 1 0.000932446 -0.000354985 0.001830012 6 1 -0.000420739 -0.006270592 -0.000558003 7 1 0.000317923 -0.000149119 0.000672628 8 1 -0.000926853 -0.000318443 -0.000997885 9 6 0.000024468 -0.002187667 0.000482586 10 1 0.000755855 -0.000197231 0.001237163 11 1 -0.002767686 -0.000460155 -0.003286372 12 6 -0.000800056 0.000058758 -0.001732922 13 1 -0.000112505 0.000113910 -0.001595695 14 1 0.002018342 0.001040592 0.003764335 15 1 0.000120183 -0.000870255 -0.001569959 16 1 0.000272480 0.000538337 0.000089221 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027413 RMS 0.003224593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009424660 RMS 0.001645789 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05823 -0.00239 0.00684 0.00955 0.01133 Eigenvalues --- 0.01305 0.01882 0.02393 0.02818 0.02873 Eigenvalues --- 0.03572 0.03806 0.03848 0.04253 0.04325 Eigenvalues --- 0.04597 0.05010 0.05097 0.05190 0.05573 Eigenvalues --- 0.06736 0.08097 0.08273 0.09696 0.11519 Eigenvalues --- 0.12041 0.17068 0.17560 0.28061 0.28571 Eigenvalues --- 0.28644 0.28830 0.28930 0.29503 0.31606 Eigenvalues --- 0.33530 0.36610 0.38831 0.38943 0.39888 Eigenvalues --- 0.40071 0.82048 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D3 R2 1 0.61537 0.60372 -0.18374 0.17679 0.14577 D42 D40 D25 D6 R7 1 -0.14160 0.12978 -0.12068 0.11695 -0.08737 RFO step: Lambda0=1.918478982D-08 Lambda=-3.45147150D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08400100 RMS(Int)= 0.00383860 Iteration 2 RMS(Cart)= 0.00465078 RMS(Int)= 0.00120579 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00120578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61618 0.00016 0.00000 -0.00106 -0.00064 2.61554 R2 2.63370 0.00942 0.00000 0.01992 0.02014 2.65385 R3 2.05859 -0.00011 0.00000 0.00034 0.00034 2.05893 R4 2.05433 -0.00012 0.00000 0.00026 0.00026 2.05459 R5 4.26156 0.00040 0.00000 0.06405 0.06384 4.32540 R6 2.04683 0.00010 0.00000 0.00091 0.00091 2.04774 R7 2.61624 0.00146 0.00000 0.00108 0.00089 2.61713 R8 2.05493 -0.00019 0.00000 0.00025 0.00025 2.05518 R9 4.33500 -0.00167 0.00000 -0.08129 -0.08123 4.25377 R10 2.04842 0.00020 0.00000 0.00056 0.00056 2.04898 R11 2.06004 -0.00069 0.00000 -0.00047 -0.00047 2.05958 R12 2.05424 0.00004 0.00000 -0.00065 -0.00065 2.05359 R13 2.05009 -0.00017 0.00000 -0.00104 -0.00104 2.04905 R14 2.62484 -0.00102 0.00000 0.00170 0.00150 2.62634 R15 2.05195 0.00004 0.00000 0.00022 0.00022 2.05217 R16 2.04899 -0.00002 0.00000 -0.00009 -0.00009 2.04890 A1 2.12649 -0.00058 0.00000 0.00154 0.00221 2.12870 A2 2.07854 -0.00073 0.00000 -0.00343 -0.00395 2.07459 A3 2.06327 0.00112 0.00000 -0.00379 -0.00469 2.05857 A4 2.10726 -0.00048 0.00000 -0.00749 -0.00800 2.09926 A5 1.75052 -0.00011 0.00000 0.01788 0.01547 1.76599 A6 2.10840 -0.00012 0.00000 0.00186 0.00249 2.11089 A7 1.81777 0.00086 0.00000 0.00624 0.00857 1.82634 A8 2.00197 -0.00003 0.00000 -0.00303 -0.00312 1.99885 A9 1.47302 0.00099 0.00000 -0.00192 -0.00239 1.47062 A10 2.09174 0.00050 0.00000 0.00020 -0.00008 2.09166 A11 1.81035 -0.00171 0.00000 -0.01089 -0.01324 1.79711 A12 2.10205 0.00024 0.00000 0.00195 0.00232 2.10437 A13 1.83899 0.00049 0.00000 -0.02256 -0.02075 1.81824 A14 1.99600 -0.00027 0.00000 -0.00372 -0.00351 1.99249 A15 1.45377 0.00024 0.00000 0.04040 0.04019 1.49397 A16 2.12564 0.00014 0.00000 -0.00377 -0.00368 2.12196 A17 2.11465 -0.00648 0.00000 -0.03548 -0.03584 2.07881 A18 2.02238 0.00625 0.00000 0.03421 0.03393 2.05631 A19 1.63400 -0.00121 0.00000 -0.03101 -0.02936 1.60464 A20 1.60862 -0.00273 0.00000 -0.00204 0.00010 1.60872 A21 1.87648 0.00339 0.00000 0.03797 0.03324 1.90972 A22 2.00223 0.00047 0.00000 0.00122 0.00079 2.00302 A23 2.08830 -0.00056 0.00000 -0.00335 -0.00299 2.08532 A24 2.09335 0.00026 0.00000 -0.00126 -0.00069 2.09266 A25 1.90253 -0.00069 0.00000 -0.00597 -0.01108 1.89145 A26 1.55598 0.00019 0.00000 0.01902 0.02156 1.57754 A27 1.59168 0.00168 0.00000 0.00307 0.00477 1.59646 A28 2.10868 0.00023 0.00000 -0.00931 -0.00973 2.09895 A29 2.09176 -0.00071 0.00000 0.00114 0.00227 2.09402 A30 2.01211 0.00005 0.00000 0.00226 0.00191 2.01403 D1 3.01877 0.00022 0.00000 0.00320 0.00140 3.02016 D2 1.03960 -0.00055 0.00000 -0.01417 -0.01686 1.02274 D3 -0.52399 -0.00163 0.00000 -0.02287 -0.02374 -0.54773 D4 0.06508 0.00127 0.00000 0.03907 0.03851 0.10359 D5 -1.91409 0.00050 0.00000 0.02170 0.02025 -1.89383 D6 2.80551 -0.00058 0.00000 0.01300 0.01337 2.81888 D7 0.02605 0.00029 0.00000 -0.02744 -0.02730 -0.00125 D8 -2.89035 -0.00003 0.00000 -0.00437 -0.00365 -2.89400 D9 2.98132 -0.00094 0.00000 -0.06298 -0.06402 2.91729 D10 0.06492 -0.00126 0.00000 -0.03991 -0.04037 0.02455 D11 -1.06923 0.00032 0.00000 0.15222 0.15091 -0.91832 D12 3.07649 0.00014 0.00000 0.15585 0.15513 -3.05156 D13 1.06456 0.00009 0.00000 0.15331 0.15267 1.21724 D14 3.02255 0.00056 0.00000 0.15014 0.14926 -3.11138 D15 0.88509 0.00038 0.00000 0.15378 0.15348 1.03856 D16 -1.12684 0.00033 0.00000 0.15123 0.15102 -0.97582 D17 1.03110 0.00035 0.00000 0.15368 0.15300 1.18410 D18 -1.10636 0.00017 0.00000 0.15732 0.15722 -0.94914 D19 -3.11828 0.00013 0.00000 0.15477 0.15476 -2.96353 D20 -3.03910 0.00145 0.00000 0.01288 0.01461 -3.02449 D21 -0.11150 0.00025 0.00000 -0.01728 -0.01717 -0.12867 D22 -0.99632 0.00104 0.00000 -0.02437 -0.02187 -1.01819 D23 1.93127 -0.00016 0.00000 -0.05453 -0.05365 1.87763 D24 0.57859 0.00038 0.00000 0.01761 0.01857 0.59716 D25 -2.77700 -0.00083 0.00000 -0.01255 -0.01321 -2.79021 D26 2.81657 -0.00006 0.00000 0.14417 0.14415 2.96073 D27 -1.46049 0.00008 0.00000 0.14301 0.14306 -1.31743 D28 0.67561 0.00011 0.00000 0.15015 0.15096 0.82657 D29 -1.25425 -0.00014 0.00000 0.12717 0.12731 -1.12695 D30 0.75187 0.00001 0.00000 0.12601 0.12621 0.87808 D31 2.88796 0.00003 0.00000 0.13315 0.13411 3.02207 D32 0.72635 -0.00036 0.00000 0.13356 0.13334 0.85969 D33 2.73247 -0.00021 0.00000 0.13240 0.13225 2.86472 D34 -1.41461 -0.00019 0.00000 0.13954 0.14014 -1.27447 D35 0.21857 -0.00028 0.00000 -0.16436 -0.16512 0.05345 D36 1.97773 -0.00039 0.00000 -0.14885 -0.15009 1.82764 D37 -1.57726 -0.00158 0.00000 -0.16477 -0.16478 -1.74204 D38 -1.61096 -0.00079 0.00000 -0.14966 -0.14927 -1.76023 D39 0.14820 -0.00091 0.00000 -0.13415 -0.13424 0.01396 D40 2.87640 -0.00209 0.00000 -0.15007 -0.14892 2.72748 D41 2.01889 -0.00129 0.00000 -0.14221 -0.14291 1.87598 D42 -2.50513 -0.00140 0.00000 -0.12670 -0.12788 -2.63301 D43 0.22306 -0.00259 0.00000 -0.14262 -0.14256 0.08050 Item Value Threshold Converged? Maximum Force 0.009425 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.321461 0.001800 NO RMS Displacement 0.083796 0.001200 NO Predicted change in Energy=-2.737876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523404 1.137930 -0.426133 2 6 0 -1.168168 0.859050 -0.390764 3 6 0 -2.159032 3.544301 -0.363981 4 6 0 -3.012117 2.454448 -0.413815 5 1 0 -3.231665 0.328683 -0.251264 6 1 0 -4.068733 2.625838 -0.208814 7 1 0 -2.566576 4.545619 -0.245447 8 1 0 -0.822018 -0.166440 -0.287594 9 6 0 -1.000387 3.192437 1.533578 10 1 0 -0.298648 3.987502 1.296142 11 1 0 -1.838821 3.495894 2.150561 12 6 0 -0.556629 1.875800 1.566612 13 1 0 0.485971 1.644583 1.369539 14 1 0 -1.094309 1.137364 2.150709 15 1 0 -0.448555 1.533720 -0.839321 16 1 0 -1.195141 3.513259 -0.859563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384084 0.000000 3 C 2.434594 2.862360 0.000000 4 C 1.404354 2.438437 1.384924 0.000000 5 H 1.089538 2.135127 3.391673 2.143246 0.000000 6 H 2.156186 3.401165 2.124761 1.089880 2.445282 7 H 3.412748 3.945561 1.087557 2.144726 4.269066 8 H 2.148323 1.087242 3.945002 3.417824 2.460258 9 C 3.221963 3.029181 2.250999 2.895518 4.045411 10 H 4.004476 3.659089 2.532482 3.554873 4.938017 11 H 3.559213 3.723044 2.535310 3.006203 4.211888 12 C 2.895459 2.288903 3.013101 3.207233 3.585255 13 H 3.540829 2.540060 3.689182 4.009096 4.263732 14 H 2.946595 2.557733 3.640143 3.462583 3.315377 15 H 2.152294 1.083617 2.682185 2.756926 3.089276 16 H 2.755781 2.695427 1.084274 2.149691 3.828705 6 7 8 9 10 6 H 0.000000 7 H 2.437904 0.000000 8 H 4.283012 5.024815 0.000000 9 C 3.573753 2.729282 3.824989 0.000000 10 H 4.281655 2.798480 4.476313 1.086712 0.000000 11 H 3.360975 2.715217 4.515660 1.084309 1.828619 12 C 4.006191 3.801497 2.771147 1.389801 2.144527 13 H 4.919288 4.510237 2.781498 2.152214 2.471899 14 H 4.078002 4.418748 2.778375 2.147789 3.080041 15 H 3.833530 3.729642 1.826040 2.947288 3.256335 16 H 3.077096 1.823112 3.742534 2.422392 2.382367 11 12 13 14 15 11 H 0.000000 12 C 2.147026 0.000000 13 H 3.072786 1.085963 0.000000 14 H 2.473250 1.084231 1.834335 0.000000 15 H 3.836973 2.432531 2.400977 3.084538 0.000000 16 H 3.078226 2.995880 3.359611 3.836246 2.115745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346160 -0.659848 -0.290180 2 6 0 0.503625 -1.418655 0.503569 3 6 0 0.391919 1.441465 0.485162 4 6 0 1.293886 0.743495 -0.300528 5 1 0 1.917669 -1.155335 -1.074377 6 1 0 1.801493 1.287079 -1.097202 7 1 0 0.299757 2.519557 0.375606 8 1 0 0.488566 -2.501603 0.408221 9 6 0 -1.598290 0.645328 -0.202027 10 1 0 -2.117931 1.131438 0.619322 11 1 0 -1.558781 1.222117 -1.119349 12 6 0 -1.547885 -0.742600 -0.253619 13 1 0 -2.035096 -1.336816 0.513746 14 1 0 -1.394042 -1.244241 -1.202431 15 1 0 0.152848 -1.046291 1.458831 16 1 0 0.109030 1.068995 1.463370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3483508 3.4592556 2.2637783 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0691138131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001279 -0.002015 -0.004215 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543685991 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577985 -0.001622373 -0.000976675 2 6 -0.000331007 0.000264366 0.002439428 3 6 0.000489415 0.001049359 0.000387312 4 6 0.000445538 0.003421215 0.000730818 5 1 0.000596497 -0.000096118 0.000154936 6 1 0.000205858 -0.002204945 -0.000511566 7 1 -0.000011327 -0.000082171 0.000189372 8 1 -0.000370953 -0.000069466 -0.000129841 9 6 0.001487178 -0.001501420 0.000345809 10 1 0.000074227 0.000014412 0.000061984 11 1 -0.000947875 -0.000384413 -0.000929268 12 6 -0.001562291 0.001384889 -0.001565134 13 1 -0.000096760 -0.000041947 -0.000442908 14 1 0.000643485 0.000134024 0.000580983 15 1 -0.000191665 -0.000130414 -0.000527252 16 1 0.000147664 -0.000134997 0.000192000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421215 RMS 0.000962137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427453 RMS 0.000517263 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05085 0.00156 0.00592 0.01093 0.01166 Eigenvalues --- 0.01568 0.01839 0.02357 0.02783 0.02821 Eigenvalues --- 0.03573 0.03819 0.03824 0.04259 0.04324 Eigenvalues --- 0.04622 0.04993 0.05057 0.05283 0.05591 Eigenvalues --- 0.06704 0.08131 0.08259 0.09708 0.11600 Eigenvalues --- 0.12064 0.17258 0.17580 0.28063 0.28587 Eigenvalues --- 0.28651 0.28830 0.28930 0.29504 0.31822 Eigenvalues --- 0.33560 0.36986 0.38847 0.38943 0.39889 Eigenvalues --- 0.40082 0.82364 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D24 D40 1 0.63203 0.58469 0.17797 -0.17640 0.14745 D42 R2 D6 D25 R7 1 -0.14068 0.13268 0.13141 -0.11953 -0.08401 RFO step: Lambda0=1.442089191D-05 Lambda=-4.37858059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02825609 RMS(Int)= 0.00050622 Iteration 2 RMS(Cart)= 0.00061991 RMS(Int)= 0.00016383 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61554 -0.00093 0.00000 -0.00112 -0.00103 2.61451 R2 2.65385 0.00123 0.00000 0.00381 0.00397 2.65782 R3 2.05893 -0.00029 0.00000 -0.00190 -0.00190 2.05702 R4 2.05459 -0.00007 0.00000 0.00056 0.00056 2.05515 R5 4.32540 -0.00100 0.00000 -0.04892 -0.04899 4.27641 R6 2.04774 0.00001 0.00000 0.00070 0.00070 2.04844 R7 2.61713 0.00052 0.00000 -0.00115 -0.00106 2.61607 R8 2.05518 -0.00005 0.00000 -0.00077 -0.00077 2.05442 R9 4.25377 -0.00079 0.00000 0.06670 0.06666 4.32043 R10 2.04898 0.00004 0.00000 -0.00027 -0.00027 2.04871 R11 2.05958 -0.00064 0.00000 -0.00161 -0.00161 2.05797 R12 2.05359 0.00004 0.00000 -0.00153 -0.00153 2.05206 R13 2.04905 0.00010 0.00000 -0.00017 -0.00017 2.04887 R14 2.62634 -0.00171 0.00000 -0.00430 -0.00447 2.62187 R15 2.05217 0.00000 0.00000 0.00092 0.00092 2.05309 R16 2.04890 -0.00010 0.00000 -0.00025 -0.00025 2.04865 A1 2.12870 -0.00028 0.00000 0.00056 0.00028 2.12898 A2 2.07459 -0.00035 0.00000 -0.00063 -0.00051 2.07408 A3 2.05857 0.00056 0.00000 -0.00106 -0.00091 2.05766 A4 2.09926 -0.00016 0.00000 -0.00585 -0.00581 2.09345 A5 1.76599 0.00013 0.00000 0.01873 0.01853 1.78451 A6 2.11089 -0.00020 0.00000 -0.00674 -0.00723 2.10366 A7 1.82634 0.00036 0.00000 -0.00363 -0.00356 1.82278 A8 1.99885 0.00014 0.00000 -0.00054 -0.00068 1.99817 A9 1.47062 0.00004 0.00000 0.01675 0.01698 1.48760 A10 2.09166 0.00025 0.00000 0.00385 0.00394 2.09560 A11 1.79711 -0.00053 0.00000 -0.01932 -0.01935 1.77775 A12 2.10437 -0.00013 0.00000 0.00110 0.00066 2.10503 A13 1.81824 0.00029 0.00000 0.00686 0.00685 1.82509 A14 1.99249 0.00006 0.00000 0.00722 0.00717 1.99966 A15 1.49397 -0.00015 0.00000 -0.01338 -0.01336 1.48060 A16 2.12196 0.00050 0.00000 0.00975 0.00944 2.13139 A17 2.07881 -0.00243 0.00000 -0.02686 -0.02679 2.05202 A18 2.05631 0.00193 0.00000 0.02047 0.02061 2.07692 A19 1.60464 -0.00038 0.00000 -0.00891 -0.00867 1.59597 A20 1.60872 -0.00051 0.00000 -0.00862 -0.00846 1.60026 A21 1.90972 0.00050 0.00000 -0.01397 -0.01450 1.89522 A22 2.00302 0.00017 0.00000 0.01080 0.01062 2.01363 A23 2.08532 0.00018 0.00000 0.00827 0.00825 2.09357 A24 2.09266 -0.00018 0.00000 -0.00334 -0.00367 2.08899 A25 1.89145 0.00045 0.00000 0.02189 0.02131 1.91276 A26 1.57754 -0.00013 0.00000 0.00121 0.00146 1.57899 A27 1.59646 -0.00013 0.00000 -0.00761 -0.00750 1.58896 A28 2.09895 0.00001 0.00000 -0.00366 -0.00361 2.09534 A29 2.09402 -0.00005 0.00000 0.00553 0.00542 2.09944 A30 2.01403 -0.00006 0.00000 -0.00931 -0.00936 2.00467 D1 3.02016 -0.00007 0.00000 -0.00419 -0.00421 3.01596 D2 1.02274 -0.00054 0.00000 -0.01051 -0.01044 1.01230 D3 -0.54773 -0.00062 0.00000 -0.04021 -0.04004 -0.58778 D4 0.10359 0.00020 0.00000 0.00182 0.00177 0.10536 D5 -1.89383 -0.00027 0.00000 -0.00450 -0.00446 -1.89829 D6 2.81888 -0.00035 0.00000 -0.03421 -0.03406 2.78482 D7 -0.00125 0.00013 0.00000 0.00994 0.00986 0.00861 D8 -2.89400 -0.00016 0.00000 -0.00858 -0.00845 -2.90245 D9 2.91729 -0.00025 0.00000 0.00403 0.00399 2.92128 D10 0.02455 -0.00054 0.00000 -0.01449 -0.01433 0.01022 D11 -0.91832 0.00018 0.00000 0.04797 0.04815 -0.87017 D12 -3.05156 0.00012 0.00000 0.04667 0.04664 -3.00492 D13 1.21724 0.00018 0.00000 0.05610 0.05611 1.27334 D14 -3.11138 0.00014 0.00000 0.04741 0.04758 -3.06380 D15 1.03856 0.00008 0.00000 0.04611 0.04607 1.08464 D16 -0.97582 0.00014 0.00000 0.05553 0.05554 -0.92028 D17 1.18410 -0.00002 0.00000 0.04394 0.04421 1.22831 D18 -0.94914 -0.00008 0.00000 0.04264 0.04270 -0.90644 D19 -2.96353 -0.00001 0.00000 0.05207 0.05216 -2.91136 D20 -3.02449 0.00041 0.00000 0.00575 0.00560 -3.01889 D21 -0.12867 0.00010 0.00000 0.01757 0.01767 -0.11099 D22 -1.01819 0.00052 0.00000 0.00214 0.00199 -1.01621 D23 1.87763 0.00021 0.00000 0.01397 0.01406 1.89168 D24 0.59716 -0.00002 0.00000 -0.02511 -0.02529 0.57187 D25 -2.79021 -0.00033 0.00000 -0.01329 -0.01322 -2.80342 D26 2.96073 -0.00021 0.00000 0.03636 0.03633 2.99706 D27 -1.31743 -0.00009 0.00000 0.04620 0.04611 -1.27132 D28 0.82657 -0.00037 0.00000 0.03491 0.03471 0.86128 D29 -1.12695 -0.00005 0.00000 0.03469 0.03472 -1.09223 D30 0.87808 0.00008 0.00000 0.04453 0.04450 0.92258 D31 3.02207 -0.00021 0.00000 0.03324 0.03310 3.05518 D32 0.85969 -0.00002 0.00000 0.03909 0.03902 0.89872 D33 2.86472 0.00011 0.00000 0.04893 0.04881 2.91353 D34 -1.27447 -0.00018 0.00000 0.03763 0.03741 -1.23706 D35 0.05345 -0.00027 0.00000 -0.04879 -0.04887 0.00458 D36 1.82764 -0.00012 0.00000 -0.03444 -0.03454 1.79310 D37 -1.74204 -0.00039 0.00000 -0.05652 -0.05651 -1.79854 D38 -1.76023 -0.00021 0.00000 -0.03243 -0.03237 -1.79259 D39 0.01396 -0.00007 0.00000 -0.01807 -0.01804 -0.00408 D40 2.72748 -0.00033 0.00000 -0.04016 -0.04001 2.68747 D41 1.87598 -0.00065 0.00000 -0.07095 -0.07107 1.80492 D42 -2.63301 -0.00051 0.00000 -0.05659 -0.05674 -2.68975 D43 0.08050 -0.00077 0.00000 -0.07868 -0.07870 0.00180 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.103210 0.001800 NO RMS Displacement 0.028179 0.001200 NO Predicted change in Energy=-2.278595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528330 1.145545 -0.419354 2 6 0 -1.176362 0.856386 -0.366953 3 6 0 -2.157078 3.559230 -0.382710 4 6 0 -3.007741 2.467771 -0.422105 5 1 0 -3.243772 0.344790 -0.240942 6 1 0 -4.069899 2.619229 -0.235378 7 1 0 -2.562233 4.561855 -0.270957 8 1 0 -0.845524 -0.172799 -0.248375 9 6 0 -1.003227 3.185850 1.555397 10 1 0 -0.321253 4.002714 1.338999 11 1 0 -1.866073 3.448055 2.157288 12 6 0 -0.541054 1.877666 1.549931 13 1 0 0.501481 1.669852 1.325638 14 1 0 -1.039693 1.119117 2.142582 15 1 0 -0.454918 1.507787 -0.846769 16 1 0 -1.182557 3.516939 -0.855848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383537 0.000000 3 C 2.442344 2.875312 0.000000 4 C 1.406457 2.439990 1.384364 0.000000 5 H 1.088530 2.133493 3.396119 2.143730 0.000000 6 H 2.140567 3.390794 2.136398 1.089031 2.419832 7 H 3.419700 3.957317 1.087151 2.146279 4.271889 8 H 2.144551 1.087537 3.958063 3.417305 2.453476 9 C 3.223108 3.025195 2.286273 2.905895 4.039616 10 H 4.015770 3.679791 2.555624 3.560162 4.941431 11 H 3.518412 3.682967 2.559030 2.986240 4.156900 12 C 2.891946 2.262979 3.028909 3.212739 3.586310 13 H 3.535484 2.518283 3.681866 4.000740 4.270466 14 H 2.963150 2.526949 3.685078 3.502813 3.337474 15 H 2.147775 1.083987 2.705757 2.760219 3.081768 16 H 2.761366 2.705106 1.084131 2.149462 3.832656 6 7 8 9 10 6 H 0.000000 7 H 2.459293 0.000000 8 H 4.265230 5.036323 0.000000 9 C 3.596167 2.767574 3.815624 0.000000 10 H 4.294770 2.815421 4.497725 1.085902 0.000000 11 H 3.356882 2.760719 4.465347 1.084218 1.834043 12 C 4.023679 3.821737 2.744270 1.387435 2.146772 13 H 4.922968 4.505458 2.772599 2.148298 2.473725 14 H 4.133664 4.471661 2.724597 2.148837 3.078479 15 H 3.831082 3.754953 1.826203 2.981097 3.319655 16 H 3.086684 1.826870 3.754568 2.440467 2.407317 11 12 13 14 15 11 H 0.000000 12 C 2.142587 0.000000 13 H 3.075543 1.086450 0.000000 14 H 2.471249 1.084100 1.829187 0.000000 15 H 3.844523 2.426602 2.379142 3.070707 0.000000 16 H 3.090458 2.981025 3.317619 3.841945 2.136875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317420 -0.709201 -0.291012 2 6 0 0.437942 -1.436013 0.491571 3 6 0 0.459011 1.439221 0.491588 4 6 0 1.324032 0.697237 -0.294327 5 1 0 1.869178 -1.222930 -1.076214 6 1 0 1.874363 1.196856 -1.090257 7 1 0 0.412759 2.519654 0.380130 8 1 0 0.380189 -2.516563 0.382885 9 6 0 -1.581094 0.698992 -0.227492 10 1 0 -2.087661 1.239158 0.566734 11 1 0 -1.481478 1.235762 -1.164232 12 6 0 -1.573728 -0.688424 -0.226320 13 1 0 -2.071026 -1.234508 0.570460 14 1 0 -1.467313 -1.235434 -1.156228 15 1 0 0.128294 -1.064854 1.461822 16 1 0 0.141192 1.071982 1.460849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3348964 3.4549070 2.2549011 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8924772936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.002648 0.000091 0.019463 Ang= 2.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543837766 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327019 0.000221746 -0.000681862 2 6 -0.000252439 -0.000226109 -0.000089261 3 6 -0.000905578 -0.001052359 0.001042332 4 6 0.000395931 0.000680459 -0.000578737 5 1 -0.000026093 -0.000291909 0.000664952 6 1 0.000065019 0.000797282 -0.000005065 7 1 -0.000033354 0.000024859 0.000027640 8 1 0.000054253 0.000107052 -0.000101124 9 6 -0.000026115 -0.002193987 0.000046388 10 1 -0.000156135 0.000260055 -0.000522856 11 1 -0.000203375 0.000527785 -0.000476672 12 6 0.000676625 0.000159178 -0.000474223 13 1 0.000091958 0.000395216 0.000148723 14 1 -0.000324827 0.000425422 0.000338085 15 1 0.000224919 0.000139350 0.000320501 16 1 0.000092190 0.000025961 0.000341180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193987 RMS 0.000525010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504736 RMS 0.000346988 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04261 0.00036 0.00632 0.01106 0.01189 Eigenvalues --- 0.01648 0.01843 0.02428 0.02708 0.02843 Eigenvalues --- 0.03577 0.03789 0.03825 0.04200 0.04420 Eigenvalues --- 0.04621 0.04855 0.05027 0.05351 0.05654 Eigenvalues --- 0.06828 0.08136 0.08319 0.09712 0.11568 Eigenvalues --- 0.12076 0.17290 0.17606 0.28065 0.28591 Eigenvalues --- 0.28659 0.28831 0.28931 0.29508 0.31900 Eigenvalues --- 0.33611 0.37341 0.38878 0.38944 0.39891 Eigenvalues --- 0.40109 0.82680 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D24 D6 1 -0.59677 -0.59621 -0.19446 0.16114 -0.16080 D40 D42 R2 D25 A9 1 -0.15918 0.15844 -0.12042 0.11772 0.10745 RFO step: Lambda0=1.063589874D-08 Lambda=-2.32558976D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04680037 RMS(Int)= 0.00114247 Iteration 2 RMS(Cart)= 0.00143370 RMS(Int)= 0.00039476 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00039476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61451 0.00024 0.00000 -0.00124 -0.00126 2.61324 R2 2.65782 0.00045 0.00000 0.00944 0.00940 2.66722 R3 2.05702 0.00034 0.00000 0.00401 0.00401 2.06104 R4 2.05515 -0.00010 0.00000 -0.00053 -0.00053 2.05462 R5 4.27641 0.00003 0.00000 0.03677 0.03678 4.31319 R6 2.04844 0.00009 0.00000 0.00050 0.00050 2.04894 R7 2.61607 -0.00150 0.00000 -0.00603 -0.00605 2.61002 R8 2.05442 0.00004 0.00000 0.00081 0.00081 2.05523 R9 4.32043 -0.00092 0.00000 -0.08850 -0.08848 4.23195 R10 2.04871 -0.00007 0.00000 0.00059 0.00059 2.04930 R11 2.05797 0.00005 0.00000 0.00188 0.00188 2.05985 R12 2.05206 0.00020 0.00000 0.00123 0.00123 2.05329 R13 2.04887 0.00003 0.00000 0.00016 0.00016 2.04903 R14 2.62187 -0.00106 0.00000 0.00349 0.00353 2.62540 R15 2.05309 -0.00002 0.00000 -0.00007 -0.00007 2.05302 R16 2.04865 0.00004 0.00000 -0.00006 -0.00006 2.04859 A1 2.12898 0.00000 0.00000 -0.00204 -0.00180 2.12718 A2 2.07408 -0.00024 0.00000 -0.01322 -0.01332 2.06076 A3 2.05766 0.00019 0.00000 0.01448 0.01424 2.07190 A4 2.09345 0.00006 0.00000 -0.00292 -0.00311 2.09035 A5 1.78451 0.00017 0.00000 0.00851 0.00782 1.79233 A6 2.10366 0.00004 0.00000 0.01267 0.01291 2.11657 A7 1.82278 -0.00009 0.00000 0.00289 0.00363 1.82640 A8 1.99817 -0.00004 0.00000 -0.00412 -0.00417 1.99400 A9 1.48760 -0.00025 0.00000 -0.02474 -0.02492 1.46268 A10 2.09560 -0.00014 0.00000 -0.00038 -0.00049 2.09511 A11 1.77775 0.00036 0.00000 0.00451 0.00370 1.78145 A12 2.10503 0.00014 0.00000 0.00429 0.00451 2.10953 A13 1.82509 0.00005 0.00000 -0.00449 -0.00374 1.82135 A14 1.99966 0.00004 0.00000 -0.00701 -0.00702 1.99264 A15 1.48060 -0.00052 0.00000 0.00726 0.00709 1.48769 A16 2.13139 -0.00030 0.00000 -0.01163 -0.01143 2.11997 A17 2.05202 0.00093 0.00000 0.02288 0.02263 2.07465 A18 2.07692 -0.00068 0.00000 -0.01324 -0.01334 2.06358 A19 1.59597 -0.00052 0.00000 -0.03206 -0.03136 1.56461 A20 1.60026 -0.00071 0.00000 0.01901 0.01929 1.61955 A21 1.89522 0.00078 0.00000 0.01817 0.01660 1.91182 A22 2.01363 -0.00018 0.00000 -0.00851 -0.00841 2.00522 A23 2.09357 -0.00006 0.00000 -0.00126 -0.00127 2.09230 A24 2.08899 0.00039 0.00000 0.00645 0.00646 2.09545 A25 1.91276 -0.00067 0.00000 -0.02073 -0.02215 1.89061 A26 1.57899 0.00037 0.00000 0.03293 0.03349 1.61248 A27 1.58896 0.00059 0.00000 -0.00269 -0.00227 1.58669 A28 2.09534 0.00001 0.00000 -0.00680 -0.00676 2.08858 A29 2.09944 -0.00036 0.00000 -0.00495 -0.00473 2.09471 A30 2.00467 0.00028 0.00000 0.00925 0.00909 2.01376 D1 3.01596 0.00000 0.00000 0.00142 0.00082 3.01678 D2 1.01230 -0.00005 0.00000 -0.00698 -0.00792 1.00438 D3 -0.58778 0.00014 0.00000 0.01428 0.01397 -0.57380 D4 0.10536 0.00020 0.00000 0.00353 0.00336 0.10872 D5 -1.89829 0.00016 0.00000 -0.00488 -0.00539 -1.90368 D6 2.78482 0.00034 0.00000 0.01638 0.01651 2.80132 D7 0.00861 -0.00010 0.00000 -0.02617 -0.02627 -0.01765 D8 -2.90245 0.00020 0.00000 -0.01476 -0.01425 -2.91670 D9 2.92128 -0.00036 0.00000 -0.03174 -0.03231 2.88897 D10 0.01022 -0.00006 0.00000 -0.02033 -0.02030 -0.01008 D11 -0.87017 0.00020 0.00000 0.08175 0.08118 -0.78899 D12 -3.00492 0.00019 0.00000 0.07997 0.07985 -2.92507 D13 1.27334 -0.00011 0.00000 0.06998 0.06981 1.34315 D14 -3.06380 0.00009 0.00000 0.07972 0.07928 -2.98452 D15 1.08464 0.00008 0.00000 0.07794 0.07795 1.16259 D16 -0.92028 -0.00022 0.00000 0.06795 0.06791 -0.85237 D17 1.22831 0.00019 0.00000 0.08996 0.08957 1.31788 D18 -0.90644 0.00018 0.00000 0.08818 0.08824 -0.81820 D19 -2.91136 -0.00012 0.00000 0.07819 0.07820 -2.83317 D20 -3.01889 0.00011 0.00000 -0.00599 -0.00543 -3.02431 D21 -0.11099 0.00001 0.00000 -0.01297 -0.01278 -0.12378 D22 -1.01621 0.00037 0.00000 -0.00852 -0.00766 -1.02387 D23 1.89168 0.00027 0.00000 -0.01550 -0.01502 1.87667 D24 0.57187 -0.00001 0.00000 0.00369 0.00397 0.57584 D25 -2.80342 -0.00011 0.00000 -0.00329 -0.00338 -2.80681 D26 2.99706 0.00006 0.00000 0.08046 0.08073 3.07779 D27 -1.27132 -0.00017 0.00000 0.07131 0.07137 -1.19995 D28 0.86128 0.00016 0.00000 0.09068 0.09130 0.95258 D29 -1.09223 0.00010 0.00000 0.08016 0.08025 -1.01198 D30 0.92258 -0.00013 0.00000 0.07100 0.07089 0.99347 D31 3.05518 0.00019 0.00000 0.09038 0.09082 -3.13719 D32 0.89872 0.00002 0.00000 0.07461 0.07465 0.97337 D33 2.91353 -0.00022 0.00000 0.06546 0.06529 2.97882 D34 -1.23706 0.00011 0.00000 0.08484 0.08522 -1.15184 D35 0.00458 0.00009 0.00000 -0.09369 -0.09362 -0.08905 D36 1.79310 0.00011 0.00000 -0.06959 -0.06984 1.72326 D37 -1.79854 -0.00001 0.00000 -0.07361 -0.07358 -1.87212 D38 -1.79259 0.00024 0.00000 -0.06520 -0.06487 -1.85746 D39 -0.00408 0.00026 0.00000 -0.04110 -0.04108 -0.04516 D40 2.68747 0.00014 0.00000 -0.04512 -0.04482 2.64265 D41 1.80492 -0.00009 0.00000 -0.05484 -0.05481 1.75011 D42 -2.68975 -0.00007 0.00000 -0.03074 -0.03103 -2.72078 D43 0.00180 -0.00019 0.00000 -0.03476 -0.03476 -0.03297 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.173282 0.001800 NO RMS Displacement 0.046833 0.001200 NO Predicted change in Energy=-1.370443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544956 1.149072 -0.414905 2 6 0 -1.197535 0.841338 -0.369312 3 6 0 -2.127520 3.548836 -0.373311 4 6 0 -3.004804 2.483435 -0.427184 5 1 0 -3.260854 0.349956 -0.218868 6 1 0 -4.062767 2.677139 -0.250118 7 1 0 -2.507906 4.562867 -0.273911 8 1 0 -0.883787 -0.192062 -0.243700 9 6 0 -1.047939 3.169588 1.551737 10 1 0 -0.411204 4.027978 1.355937 11 1 0 -1.928202 3.381001 2.148518 12 6 0 -0.507923 1.889611 1.537280 13 1 0 0.540492 1.751093 1.288424 14 1 0 -0.947996 1.108412 2.146599 15 1 0 -0.458798 1.476232 -0.845529 16 1 0 -1.146533 3.485492 -0.831213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382868 0.000000 3 C 2.436155 2.862766 0.000000 4 C 1.411430 2.442550 1.381162 0.000000 5 H 1.090653 2.126353 3.397224 2.158863 0.000000 6 H 2.160068 3.404986 2.126080 1.090028 2.461670 7 H 3.416907 3.946638 1.087582 2.143464 4.280021 8 H 2.141830 1.087259 3.944361 3.419161 2.438206 9 C 3.192371 3.022177 2.239450 2.866402 3.997795 10 H 3.997109 3.708027 2.483065 3.505979 4.912062 11 H 3.454422 3.650100 2.535256 2.932395 4.070345 12 C 2.917007 2.282440 3.004410 3.232052 3.610155 13 H 3.575438 2.568361 3.620985 4.006090 4.322655 14 H 3.018814 2.542323 3.700931 3.570085 3.394113 15 H 2.155117 1.084253 2.702464 2.769768 3.084269 16 H 2.754589 2.684679 1.084445 2.149541 3.831044 6 7 8 9 10 6 H 0.000000 7 H 2.444203 0.000000 8 H 4.282321 5.024741 0.000000 9 C 3.546602 2.721347 3.814608 0.000000 10 H 4.211661 2.708998 4.537720 1.086554 0.000000 11 H 3.287134 2.756997 4.424962 1.084300 1.829767 12 C 4.056095 3.798242 2.765235 1.389304 2.148220 13 H 4.941120 4.431670 2.855141 2.145827 2.468701 14 H 4.231661 4.497271 2.721927 2.147625 3.071995 15 H 3.845164 3.748721 1.823737 2.993565 3.370478 16 H 3.081481 1.823365 3.733444 2.405820 2.370363 11 12 13 14 15 11 H 0.000000 12 C 2.148266 0.000000 13 H 3.080716 1.086412 0.000000 14 H 2.474968 1.084069 1.834421 0.000000 15 H 3.840783 2.418900 2.372317 3.054085 0.000000 16 H 3.082324 2.926502 3.216684 3.815401 2.123750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327509 -0.691021 -0.301572 2 6 0 0.462511 -1.441149 0.473934 3 6 0 0.422696 1.421141 0.507708 4 6 0 1.316073 0.720175 -0.278505 5 1 0 1.872325 -1.197602 -1.099115 6 1 0 1.859163 1.263577 -1.051764 7 1 0 0.359310 2.503859 0.426842 8 1 0 0.419279 -2.519856 0.344889 9 6 0 -1.550116 0.690565 -0.260020 10 1 0 -2.056337 1.279920 0.499586 11 1 0 -1.423078 1.188748 -1.214683 12 6 0 -1.587674 -0.696874 -0.198619 13 1 0 -2.088085 -1.184967 0.633032 14 1 0 -1.520724 -1.282023 -1.108743 15 1 0 0.137675 -1.095973 1.449095 16 1 0 0.094484 1.027290 1.463312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3495243 3.4751897 2.2668325 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2161130298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002325 0.001376 -0.003957 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543658828 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001822608 0.002614345 -0.000130637 2 6 0.001647301 -0.000341042 0.001151145 3 6 0.002633542 0.002644117 0.000914009 4 6 -0.000651792 -0.005531352 -0.000076103 5 1 -0.000368825 0.001775500 -0.000449714 6 1 0.000490990 -0.001682484 -0.000110593 7 1 -0.000213589 -0.000108511 0.000067719 8 1 0.000099101 -0.000056166 0.000086512 9 6 0.001417288 0.000222647 -0.000407620 10 1 0.000190390 -0.000250885 0.000340966 11 1 0.000091799 -0.000272835 0.000330384 12 6 -0.001969062 0.001587884 -0.000274506 13 1 -0.000108420 -0.000426555 0.000001594 14 1 -0.000063133 -0.000244234 -0.000386202 15 1 -0.000794577 0.000184427 -0.000446195 16 1 -0.000578405 -0.000114858 -0.000610760 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531352 RMS 0.001273711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004683087 RMS 0.000791557 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 -0.00052 0.00684 0.01108 0.01171 Eigenvalues --- 0.01627 0.01841 0.02423 0.02696 0.02935 Eigenvalues --- 0.03567 0.03750 0.03869 0.04180 0.04496 Eigenvalues --- 0.04580 0.04857 0.05031 0.05574 0.05718 Eigenvalues --- 0.06830 0.08135 0.08212 0.09708 0.11565 Eigenvalues --- 0.12018 0.17316 0.17619 0.28065 0.28591 Eigenvalues --- 0.28732 0.28834 0.28931 0.29508 0.32324 Eigenvalues --- 0.33638 0.37439 0.38888 0.38944 0.39891 Eigenvalues --- 0.40107 0.82802 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D42 1 -0.61719 -0.58826 -0.18949 -0.16938 0.16164 D6 D24 D25 A9 R2 1 -0.15587 0.15256 0.10727 0.10275 -0.09882 RFO step: Lambda0=4.302133244D-05 Lambda=-5.51782910D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08759252 RMS(Int)= 0.00391835 Iteration 2 RMS(Cart)= 0.00469382 RMS(Int)= 0.00109348 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00109347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61324 0.00058 0.00000 0.00013 0.00076 2.61401 R2 2.66722 -0.00468 0.00000 -0.04053 -0.03944 2.62778 R3 2.06104 -0.00114 0.00000 -0.00685 -0.00685 2.05418 R4 2.05462 0.00009 0.00000 -0.00131 -0.00131 2.05332 R5 4.31319 -0.00052 0.00000 0.14740 0.14719 4.46038 R6 2.04894 -0.00024 0.00000 -0.00238 -0.00238 2.04656 R7 2.61002 0.00332 0.00000 0.02440 0.02493 2.63495 R8 2.05523 -0.00002 0.00000 -0.00073 -0.00073 2.05450 R9 4.23195 0.00008 0.00000 -0.08049 -0.08103 4.15092 R10 2.04930 -0.00026 0.00000 -0.00201 -0.00201 2.04729 R11 2.05985 -0.00079 0.00000 -0.00771 -0.00771 2.05215 R12 2.05329 -0.00015 0.00000 -0.00200 -0.00200 2.05129 R13 2.04903 0.00005 0.00000 0.00214 0.00214 2.05117 R14 2.62540 -0.00133 0.00000 -0.01085 -0.01192 2.61349 R15 2.05302 -0.00005 0.00000 -0.00022 -0.00022 2.05281 R16 2.04859 -0.00001 0.00000 -0.00224 -0.00224 2.04636 A1 2.12718 0.00031 0.00000 0.01697 0.01672 2.14390 A2 2.06076 0.00138 0.00000 0.06249 0.06252 2.12328 A3 2.07190 -0.00170 0.00000 -0.08083 -0.08067 1.99123 A4 2.09035 0.00015 0.00000 0.02183 0.02225 2.11260 A5 1.79233 -0.00022 0.00000 -0.02729 -0.02948 1.76285 A6 2.11657 -0.00044 0.00000 -0.02008 -0.02083 2.09574 A7 1.82640 0.00014 0.00000 -0.00045 0.00071 1.82711 A8 1.99400 0.00020 0.00000 0.01435 0.01416 2.00816 A9 1.46268 0.00027 0.00000 -0.01232 -0.01220 1.45049 A10 2.09511 0.00032 0.00000 0.01081 0.01119 2.10630 A11 1.78145 -0.00020 0.00000 -0.00448 -0.00571 1.77574 A12 2.10953 -0.00061 0.00000 -0.03667 -0.03719 2.07234 A13 1.82135 -0.00007 0.00000 0.00049 0.00161 1.82296 A14 1.99264 0.00009 0.00000 0.01016 0.00975 2.00238 A15 1.48769 0.00067 0.00000 0.03814 0.03823 1.52593 A16 2.11997 0.00046 0.00000 0.01740 0.01694 2.13690 A17 2.07465 -0.00181 0.00000 -0.06111 -0.06104 2.01362 A18 2.06358 0.00136 0.00000 0.04238 0.04272 2.10630 A19 1.56461 0.00059 0.00000 -0.00511 -0.00278 1.56183 A20 1.61955 0.00061 0.00000 0.05592 0.05807 1.67762 A21 1.91182 -0.00095 0.00000 -0.02710 -0.03254 1.87928 A22 2.00522 0.00011 0.00000 0.01093 0.01029 2.01551 A23 2.09230 0.00029 0.00000 0.00829 0.00869 2.10099 A24 2.09545 -0.00047 0.00000 -0.02755 -0.02690 2.06855 A25 1.89061 0.00107 0.00000 0.02514 0.01974 1.91035 A26 1.61248 -0.00051 0.00000 0.00392 0.00575 1.61823 A27 1.58669 -0.00073 0.00000 -0.07608 -0.07360 1.51309 A28 2.08858 0.00000 0.00000 0.01250 0.01270 2.10128 A29 2.09471 0.00016 0.00000 0.01690 0.01693 2.11164 A30 2.01376 -0.00013 0.00000 -0.01115 -0.01207 2.00169 D1 3.01678 -0.00027 0.00000 -0.05435 -0.05510 2.96168 D2 1.00438 -0.00037 0.00000 -0.04495 -0.04526 0.95912 D3 -0.57380 -0.00045 0.00000 -0.00903 -0.00920 -0.58300 D4 0.10872 -0.00001 0.00000 -0.03702 -0.03719 0.07152 D5 -1.90368 -0.00011 0.00000 -0.02762 -0.02736 -1.93104 D6 2.80132 -0.00019 0.00000 0.00829 0.00870 2.81002 D7 -0.01765 0.00004 0.00000 -0.04172 -0.04126 -0.05891 D8 -2.91670 -0.00018 0.00000 -0.04094 -0.04030 -2.95700 D9 2.88897 0.00017 0.00000 -0.04058 -0.04041 2.84856 D10 -0.01008 -0.00005 0.00000 -0.03979 -0.03945 -0.04952 D11 -0.78899 0.00003 0.00000 0.15931 0.15949 -0.62950 D12 -2.92507 -0.00004 0.00000 0.13759 0.13767 -2.78740 D13 1.34315 0.00016 0.00000 0.15270 0.15267 1.49582 D14 -2.98452 -0.00010 0.00000 0.14798 0.14814 -2.83637 D15 1.16259 -0.00017 0.00000 0.12627 0.12632 1.28891 D16 -0.85237 0.00002 0.00000 0.14138 0.14132 -0.71105 D17 1.31788 -0.00037 0.00000 0.13608 0.13638 1.45426 D18 -0.81820 -0.00043 0.00000 0.11436 0.11456 -0.70364 D19 -2.83317 -0.00024 0.00000 0.12947 0.12956 -2.70360 D20 -3.02431 -0.00002 0.00000 -0.03351 -0.03285 -3.05716 D21 -0.12378 -0.00022 0.00000 -0.04817 -0.04790 -0.17167 D22 -1.02387 -0.00008 0.00000 -0.03077 -0.02944 -1.05331 D23 1.87667 -0.00029 0.00000 -0.04543 -0.04448 1.83218 D24 0.57584 0.00045 0.00000 0.00335 0.00341 0.57925 D25 -2.80681 0.00025 0.00000 -0.01131 -0.01164 -2.81844 D26 3.07779 -0.00043 0.00000 0.13116 0.13086 -3.07453 D27 -1.19995 -0.00028 0.00000 0.14273 0.14261 -1.05733 D28 0.95258 -0.00079 0.00000 0.13006 0.12912 1.08171 D29 -1.01198 -0.00019 0.00000 0.14144 0.14148 -0.87049 D30 0.99347 -0.00004 0.00000 0.15301 0.15323 1.14670 D31 -3.13719 -0.00055 0.00000 0.14034 0.13975 -2.99744 D32 0.97337 0.00007 0.00000 0.16121 0.16130 1.13467 D33 2.97882 0.00022 0.00000 0.17278 0.17305 -3.13132 D34 -1.15184 -0.00029 0.00000 0.16010 0.15956 -0.99228 D35 -0.08905 0.00005 0.00000 -0.16001 -0.16002 -0.24907 D36 1.72326 0.00014 0.00000 -0.13231 -0.13281 1.59044 D37 -1.87212 0.00017 0.00000 -0.08981 -0.08901 -1.96113 D38 -1.85746 -0.00020 0.00000 -0.13979 -0.13920 -1.99666 D39 -0.04516 -0.00011 0.00000 -0.11209 -0.11199 -0.15715 D40 2.64265 -0.00008 0.00000 -0.06959 -0.06819 2.57446 D41 1.75011 -0.00008 0.00000 -0.12242 -0.12314 1.62696 D42 -2.72078 0.00000 0.00000 -0.09472 -0.09594 -2.81671 D43 -0.03297 0.00004 0.00000 -0.05223 -0.05214 -0.08510 Item Value Threshold Converged? Maximum Force 0.004683 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.274941 0.001800 NO RMS Displacement 0.087546 0.001200 NO Predicted change in Energy=-4.013976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558630 1.156892 -0.413937 2 6 0 -1.227586 0.781338 -0.387052 3 6 0 -2.064753 3.546586 -0.357173 4 6 0 -2.966831 2.486053 -0.432991 5 1 0 -3.355060 0.451313 -0.191487 6 1 0 -4.028494 2.649111 -0.273089 7 1 0 -2.418754 4.572694 -0.295696 8 1 0 -0.940144 -0.250789 -0.206160 9 6 0 -1.106279 3.180222 1.584998 10 1 0 -0.543762 4.101465 1.470159 11 1 0 -2.012412 3.257174 2.177590 12 6 0 -0.466219 1.956357 1.513162 13 1 0 0.571705 1.896586 1.198227 14 1 0 -0.811335 1.111619 2.096219 15 1 0 -0.483693 1.382331 -0.895290 16 1 0 -1.085986 3.431037 -0.807035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383272 0.000000 3 C 2.440855 2.889349 0.000000 4 C 1.390561 2.435803 1.394354 0.000000 5 H 1.087026 2.161784 3.357537 2.085477 0.000000 6 H 2.099299 3.368479 2.160743 1.085950 2.300106 7 H 3.420710 3.975124 1.087196 2.161784 4.227684 8 H 2.155048 1.086568 3.963281 3.413094 2.514951 9 C 3.193577 3.107788 2.196571 2.831219 3.957254 10 H 4.034851 3.865241 2.441403 3.478907 4.897762 11 H 3.380171 3.650083 2.551769 2.884558 3.909998 12 C 2.954833 2.360331 2.929554 3.212654 3.676463 13 H 3.597947 2.644681 3.477453 3.940758 4.409036 14 H 3.058754 2.539486 3.676854 3.596128 3.484271 15 H 2.141935 1.082993 2.733737 2.756428 3.099497 16 H 2.737689 2.686511 1.083380 2.137868 3.795570 6 7 8 9 10 6 H 0.000000 7 H 2.508376 0.000000 8 H 4.236957 5.045819 0.000000 9 C 3.503415 2.683017 3.873975 0.000000 10 H 4.158318 2.618377 4.680734 1.085496 0.000000 11 H 3.231124 2.830699 4.374679 1.085432 1.835816 12 C 4.044800 3.732235 2.837633 1.382998 2.146940 13 H 4.888037 4.282080 2.978122 2.147776 2.485901 14 H 4.281077 4.503787 2.678376 2.151152 3.066386 15 H 3.815427 3.779205 1.830390 3.125997 3.604531 16 H 3.091094 1.827873 3.733384 2.405233 2.434973 11 12 13 14 15 11 H 0.000000 12 C 2.127041 0.000000 13 H 3.080261 1.086298 0.000000 14 H 2.460206 1.082886 1.826297 0.000000 15 H 3.910832 2.475975 2.400237 3.021550 0.000000 16 H 3.129933 2.818174 3.020523 3.726127 2.137228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426641 -0.461351 -0.319947 2 6 0 0.739919 -1.394051 0.436311 3 6 0 0.153325 1.433047 0.544746 4 6 0 1.171225 0.903636 -0.247609 5 1 0 2.036253 -0.754171 -1.170980 6 1 0 1.647441 1.507420 -1.014388 7 1 0 -0.072476 2.496261 0.520548 8 1 0 0.842068 -2.458140 0.241605 9 6 0 -1.626558 0.475070 -0.315034 10 1 0 -2.251138 1.052925 0.358974 11 1 0 -1.509624 0.887439 -1.312251 12 6 0 -1.491593 -0.890821 -0.145303 13 1 0 -1.886907 -1.376044 0.742576 14 1 0 -1.352025 -1.547160 -0.995234 15 1 0 0.399858 -1.140642 1.432813 16 1 0 -0.091203 0.938929 1.477357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3631865 3.4502827 2.2660204 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2704161586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996962 -0.006516 -0.000309 -0.077612 Ang= -8.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541451748 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003045328 -0.007460030 0.000880272 2 6 -0.001967574 0.001162105 0.002845749 3 6 -0.005479795 -0.006530285 -0.000025671 4 6 0.000210037 0.015012308 -0.002055364 5 1 0.003691565 -0.007119746 -0.000120241 6 1 -0.001244204 0.005867471 0.000646440 7 1 -0.000736510 -0.000324536 0.000211399 8 1 -0.000458891 -0.000323513 -0.000801030 9 6 -0.002148463 -0.000030016 -0.002092062 10 1 0.000254819 0.000283925 -0.000503390 11 1 0.000438391 0.002097957 0.000170571 12 6 0.003468612 -0.005762395 0.000272294 13 1 0.000555744 0.000726713 0.000224458 14 1 -0.001436429 0.000035525 0.000129596 15 1 0.000999902 0.000259559 0.000480278 16 1 0.000807467 0.002104958 -0.000263299 ------------------------------------------------------------------- Cartesian Forces: Max 0.015012308 RMS 0.003392554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015960498 RMS 0.002555055 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03921 -0.00434 0.00692 0.01104 0.01186 Eigenvalues --- 0.01640 0.01841 0.02438 0.02685 0.02967 Eigenvalues --- 0.03564 0.03791 0.03891 0.04223 0.04491 Eigenvalues --- 0.04614 0.04980 0.05038 0.05580 0.05974 Eigenvalues --- 0.07143 0.08129 0.08618 0.09691 0.11532 Eigenvalues --- 0.12008 0.17073 0.17722 0.28066 0.28580 Eigenvalues --- 0.28771 0.28840 0.28931 0.29508 0.32619 Eigenvalues --- 0.33626 0.37416 0.38886 0.38944 0.39890 Eigenvalues --- 0.40100 0.82747 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D42 D40 1 -0.60988 -0.59290 -0.19154 0.16649 -0.16581 D6 D24 A9 D25 R2 1 -0.15567 0.15030 0.10407 0.10338 -0.10284 RFO step: Lambda0=3.284024151D-05 Lambda=-5.96866140D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.07737781 RMS(Int)= 0.00352250 Iteration 2 RMS(Cart)= 0.00403407 RMS(Int)= 0.00089854 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00089853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00155 0.00000 -0.00108 -0.00127 2.61274 R2 2.62778 0.01596 0.00000 0.07885 0.07890 2.70668 R3 2.05418 0.00189 0.00000 0.00818 0.00818 2.06236 R4 2.05332 0.00005 0.00000 0.00159 0.00159 2.05491 R5 4.46038 -0.00204 0.00000 -0.02743 -0.02721 4.43317 R6 2.04656 0.00061 0.00000 0.00277 0.00277 2.04933 R7 2.63495 -0.00691 0.00000 -0.01789 -0.01767 2.61727 R8 2.05450 -0.00005 0.00000 0.00232 0.00232 2.05683 R9 4.15092 0.00043 0.00000 -0.04983 -0.05016 4.10076 R10 2.04729 0.00061 0.00000 0.00348 0.00348 2.05077 R11 2.05215 0.00219 0.00000 0.00967 0.00967 2.06182 R12 2.05129 0.00043 0.00000 0.00236 0.00236 2.05365 R13 2.05117 -0.00013 0.00000 0.00044 0.00044 2.05161 R14 2.61349 0.00421 0.00000 0.01466 0.01473 2.62822 R15 2.05281 0.00043 0.00000 0.00079 0.00079 2.05359 R16 2.04636 0.00050 0.00000 0.00012 0.00012 2.04648 A1 2.14390 -0.00028 0.00000 -0.01467 -0.01441 2.12949 A2 2.12328 -0.00786 0.00000 -0.13278 -0.13302 1.99026 A3 1.99123 0.00810 0.00000 0.15017 0.15008 2.14131 A4 2.11260 -0.00123 0.00000 -0.04376 -0.04439 2.06821 A5 1.76285 0.00126 0.00000 0.03936 0.03789 1.80074 A6 2.09574 0.00105 0.00000 0.04087 0.04143 2.13717 A7 1.82711 0.00036 0.00000 0.02583 0.02782 1.85493 A8 2.00816 0.00003 0.00000 -0.00350 -0.00311 2.00504 A9 1.45049 -0.00111 0.00000 -0.04414 -0.04443 1.40606 A10 2.10630 -0.00115 0.00000 -0.02208 -0.02235 2.08395 A11 1.77574 0.00058 0.00000 -0.01323 -0.01541 1.76034 A12 2.07234 0.00145 0.00000 0.02936 0.03005 2.10239 A13 1.82296 0.00056 0.00000 0.00378 0.00540 1.82836 A14 2.00238 -0.00038 0.00000 -0.01927 -0.01960 1.98278 A15 1.52593 -0.00081 0.00000 0.04178 0.04111 1.56703 A16 2.13690 -0.00232 0.00000 -0.03991 -0.03941 2.09749 A17 2.01362 0.00653 0.00000 0.10755 0.10701 2.12063 A18 2.10630 -0.00437 0.00000 -0.06684 -0.06689 2.03941 A19 1.56183 -0.00074 0.00000 -0.01176 -0.00973 1.55209 A20 1.67762 -0.00174 0.00000 0.02854 0.02921 1.70684 A21 1.87928 0.00263 0.00000 0.01056 0.00677 1.88605 A22 2.01551 -0.00046 0.00000 -0.01849 -0.01872 1.99679 A23 2.10099 -0.00066 0.00000 -0.00543 -0.00581 2.09518 A24 2.06855 0.00092 0.00000 0.00972 0.01029 2.07884 A25 1.91035 -0.00187 0.00000 -0.04497 -0.04740 1.86296 A26 1.61823 0.00077 0.00000 0.05029 0.05057 1.66880 A27 1.51309 0.00113 0.00000 -0.00683 -0.00548 1.50761 A28 2.10128 -0.00037 0.00000 -0.01997 -0.01948 2.08179 A29 2.11164 -0.00009 0.00000 0.00543 0.00535 2.11699 A30 2.00169 0.00055 0.00000 0.01798 0.01774 2.01943 D1 2.96168 0.00099 0.00000 0.02693 0.02501 2.98669 D2 0.95912 0.00018 0.00000 -0.01389 -0.01526 0.94386 D3 -0.58300 0.00058 0.00000 0.00786 0.00683 -0.57617 D4 0.07152 0.00009 0.00000 -0.00720 -0.00749 0.06404 D5 -1.93104 -0.00071 0.00000 -0.04802 -0.04775 -1.97879 D6 2.81002 -0.00032 0.00000 -0.02627 -0.02566 2.78437 D7 -0.05891 0.00081 0.00000 0.00353 0.00321 -0.05571 D8 -2.95700 0.00206 0.00000 0.00794 0.00878 -2.94822 D9 2.84856 -0.00038 0.00000 -0.00032 -0.00062 2.84795 D10 -0.04952 0.00087 0.00000 0.00409 0.00496 -0.04457 D11 -0.62950 -0.00101 0.00000 0.10021 0.09940 -0.53009 D12 -2.78740 -0.00041 0.00000 0.11238 0.11284 -2.67456 D13 1.49582 -0.00096 0.00000 0.09664 0.09698 1.59280 D14 -2.83637 -0.00038 0.00000 0.11958 0.11813 -2.71825 D15 1.28891 0.00023 0.00000 0.13175 0.13156 1.42047 D16 -0.71105 -0.00032 0.00000 0.11601 0.11570 -0.59535 D17 1.45426 -0.00015 0.00000 0.13386 0.13297 1.58724 D18 -0.70364 0.00046 0.00000 0.14603 0.14641 -0.55723 D19 -2.70360 -0.00009 0.00000 0.13030 0.13055 -2.57305 D20 -3.05716 0.00031 0.00000 -0.00391 -0.00269 -3.05985 D21 -0.17167 0.00049 0.00000 0.01518 0.01561 -0.15606 D22 -1.05331 0.00088 0.00000 -0.02015 -0.01787 -1.07118 D23 1.83218 0.00105 0.00000 -0.00107 0.00042 1.83261 D24 0.57925 0.00061 0.00000 0.02823 0.02895 0.60820 D25 -2.81844 0.00078 0.00000 0.04731 0.04724 -2.77120 D26 -3.07453 0.00061 0.00000 0.14301 0.14354 -2.93099 D27 -1.05733 -0.00001 0.00000 0.12424 0.12463 -0.93270 D28 1.08171 0.00110 0.00000 0.15117 0.15210 1.23381 D29 -0.87049 -0.00016 0.00000 0.11361 0.11372 -0.75677 D30 1.14670 -0.00078 0.00000 0.09484 0.09482 1.24152 D31 -2.99744 0.00032 0.00000 0.12177 0.12229 -2.87515 D32 1.13467 -0.00073 0.00000 0.10492 0.10521 1.23988 D33 -3.13132 -0.00135 0.00000 0.08615 0.08630 -3.04501 D34 -0.99228 -0.00025 0.00000 0.11308 0.11377 -0.87850 D35 -0.24907 0.00084 0.00000 -0.13002 -0.12917 -0.37824 D36 1.59044 0.00031 0.00000 -0.10823 -0.10808 1.48236 D37 -1.96113 0.00070 0.00000 -0.09435 -0.09376 -2.05490 D38 -1.99666 0.00032 0.00000 -0.12005 -0.11905 -2.11572 D39 -0.15715 -0.00021 0.00000 -0.09826 -0.09796 -0.25511 D40 2.57446 0.00018 0.00000 -0.08438 -0.08364 2.49081 D41 1.62696 0.00090 0.00000 -0.08249 -0.08232 1.54465 D42 -2.81671 0.00037 0.00000 -0.06070 -0.06122 -2.87794 D43 -0.08510 0.00076 0.00000 -0.04683 -0.04691 -0.13201 Item Value Threshold Converged? Maximum Force 0.015960 0.000450 NO RMS Force 0.002555 0.000300 NO Maximum Displacement 0.344618 0.001800 NO RMS Displacement 0.077546 0.001200 NO Predicted change in Energy=-4.139540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589472 1.158705 -0.393670 2 6 0 -1.259990 0.781215 -0.354148 3 6 0 -2.034223 3.536756 -0.367170 4 6 0 -2.987333 2.534068 -0.433728 5 1 0 -3.288056 0.349170 -0.175294 6 1 0 -4.026613 2.831475 -0.285818 7 1 0 -2.354302 4.576041 -0.321281 8 1 0 -1.022770 -0.265230 -0.177680 9 6 0 -1.159891 3.141206 1.579135 10 1 0 -0.657871 4.103610 1.526546 11 1 0 -2.078944 3.145605 2.157058 12 6 0 -0.422517 1.965370 1.489711 13 1 0 0.602959 2.007008 1.132484 14 1 0 -0.679590 1.093976 2.079091 15 1 0 -0.478901 1.349221 -0.847424 16 1 0 -1.060718 3.401792 -0.827368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382600 0.000000 3 C 2.442156 2.862274 0.000000 4 C 1.432313 2.462223 1.385002 0.000000 5 H 1.091355 2.081274 3.430687 2.220586 0.000000 6 H 2.207978 3.444189 2.115102 1.091069 2.592204 7 H 3.426183 3.949596 1.088426 2.140800 4.331241 8 H 2.128097 1.087410 3.938786 3.429451 2.347129 9 C 3.141014 3.052403 2.170028 2.785638 3.924611 10 H 4.011331 3.864954 2.408699 3.425278 4.889781 11 H 3.273320 3.545023 2.554746 2.812707 3.836908 12 C 2.982202 2.345933 2.918023 3.255966 3.687229 13 H 3.638734 2.680154 3.397620 3.952342 4.427043 14 H 3.125123 2.520980 3.713004 3.703216 3.527193 15 H 2.167187 1.084460 2.726716 2.804860 3.056668 16 H 2.748931 2.670407 1.085223 2.149358 3.834675 6 7 8 9 10 6 H 0.000000 7 H 2.416897 0.000000 8 H 4.315594 5.023097 0.000000 9 C 3.433960 2.664010 3.835232 0.000000 10 H 4.031305 2.552554 4.703648 1.086743 0.000000 11 H 3.140021 2.874740 4.266181 1.085668 1.826135 12 C 4.110006 3.718479 2.848872 1.390794 2.151469 13 H 4.911646 4.178368 3.085870 2.143255 2.478047 14 H 4.451322 4.548761 2.656733 2.161434 3.060013 15 H 3.885710 3.769128 1.830520 3.092434 3.640663 16 H 3.068399 1.818886 3.724323 2.422601 2.489126 11 12 13 14 15 11 H 0.000000 12 C 2.140574 0.000000 13 H 3.088489 1.086714 0.000000 14 H 2.484644 1.082951 1.837015 0.000000 15 H 3.848902 2.417647 2.350136 2.944473 0.000000 16 H 3.163734 2.799904 2.924767 3.730788 2.133532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399241 -0.546666 -0.329601 2 6 0 0.638389 -1.428313 0.415641 3 6 0 0.227762 1.400402 0.565211 4 6 0 1.224684 0.872018 -0.238024 5 1 0 1.971663 -1.019676 -1.129383 6 1 0 1.696076 1.551564 -0.949669 7 1 0 0.056208 2.475221 0.566603 8 1 0 0.713450 -2.491008 0.197681 9 6 0 -1.540190 0.559677 -0.371029 10 1 0 -2.150223 1.240388 0.216767 11 1 0 -1.343559 0.894995 -1.384722 12 6 0 -1.563059 -0.804689 -0.102165 13 1 0 -1.995225 -1.155252 0.831261 14 1 0 -1.509919 -1.536041 -0.899086 15 1 0 0.281772 -1.190963 1.411906 16 1 0 -0.041204 0.916205 1.498443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403578 3.4871075 2.2817320 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1876883806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.001651 0.003602 0.030784 Ang= 3.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539504932 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100017 0.012288964 0.000620152 2 6 0.002202171 0.002644716 -0.000035760 3 6 0.001261232 0.002290603 0.000291879 4 6 0.002503562 -0.019095115 -0.000458925 5 1 -0.006844983 0.007873317 -0.000923171 6 1 0.000360600 -0.006390119 0.000474865 7 1 -0.000438775 -0.000353386 0.000444393 8 1 0.001730751 0.000448999 -0.000402097 9 6 0.003700632 -0.000709674 -0.000995360 10 1 0.000607154 -0.000340449 -0.001195247 11 1 0.000244933 0.000538792 0.000302375 12 6 -0.003189299 0.001517253 0.000188229 13 1 0.000576021 -0.000797412 0.001045747 14 1 -0.001017906 -0.000085122 -0.000354673 15 1 -0.001021590 0.000077530 -0.000330662 16 1 0.000425512 0.000091103 0.001328256 ------------------------------------------------------------------- Cartesian Forces: Max 0.019095115 RMS 0.003909490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022655393 RMS 0.003172176 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03987 -0.00518 0.00693 0.01131 0.01177 Eigenvalues --- 0.01611 0.01847 0.02445 0.02774 0.02950 Eigenvalues --- 0.03582 0.03804 0.03909 0.04252 0.04526 Eigenvalues --- 0.04662 0.05003 0.05140 0.05593 0.06120 Eigenvalues --- 0.07490 0.08114 0.09682 0.10376 0.11526 Eigenvalues --- 0.12120 0.16903 0.17794 0.28066 0.28579 Eigenvalues --- 0.28801 0.28851 0.28931 0.29509 0.33386 Eigenvalues --- 0.33747 0.38063 0.38941 0.38951 0.39890 Eigenvalues --- 0.40099 0.82698 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D6 1 -0.61345 -0.58590 -0.19009 -0.18047 -0.16130 D24 D42 D37 D25 D38 1 0.14981 0.14862 -0.11032 0.10851 -0.10355 RFO step: Lambda0=2.154689964D-04 Lambda=-5.59460207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08641877 RMS(Int)= 0.00389229 Iteration 2 RMS(Cart)= 0.00481716 RMS(Int)= 0.00135962 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00135961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61274 0.00223 0.00000 0.00200 0.00197 2.61470 R2 2.70668 -0.02266 0.00000 -0.03177 -0.03108 2.67560 R3 2.06236 -0.00164 0.00000 -0.00254 -0.00254 2.05982 R4 2.05491 -0.00012 0.00000 -0.00041 -0.00041 2.05450 R5 4.43317 -0.00038 0.00000 -0.05751 -0.05751 4.37567 R6 2.04933 -0.00055 0.00000 -0.00061 -0.00061 2.04872 R7 2.61727 0.00399 0.00000 0.00040 0.00114 2.61841 R8 2.05683 -0.00019 0.00000 -0.00127 -0.00127 2.05556 R9 4.10076 -0.00105 0.00000 0.06751 0.06698 4.16774 R10 2.05077 -0.00019 0.00000 -0.00115 -0.00115 2.04962 R11 2.06182 -0.00202 0.00000 -0.00252 -0.00252 2.05930 R12 2.05365 0.00004 0.00000 -0.00061 -0.00061 2.05304 R13 2.05161 -0.00004 0.00000 -0.00128 -0.00128 2.05033 R14 2.62822 -0.00352 0.00000 -0.00239 -0.00297 2.62525 R15 2.05359 0.00017 0.00000 -0.00039 -0.00039 2.05320 R16 2.04648 0.00012 0.00000 0.00108 0.00108 2.04756 A1 2.12949 0.00097 0.00000 0.00282 0.00232 2.13180 A2 1.99026 0.01006 0.00000 0.05199 0.05217 2.04243 A3 2.14131 -0.01088 0.00000 -0.05690 -0.05680 2.08451 A4 2.06821 0.00108 0.00000 0.01791 0.01822 2.08643 A5 1.80074 0.00080 0.00000 -0.00812 -0.01040 1.79034 A6 2.13717 -0.00084 0.00000 -0.01988 -0.02008 2.11709 A7 1.85493 -0.00117 0.00000 -0.02190 -0.02006 1.83487 A8 2.00504 -0.00038 0.00000 -0.00241 -0.00224 2.00281 A9 1.40606 0.00037 0.00000 0.03759 0.03778 1.44384 A10 2.08395 0.00070 0.00000 0.00813 0.00817 2.09212 A11 1.76034 0.00112 0.00000 0.02057 0.01743 1.77777 A12 2.10239 -0.00078 0.00000 -0.00570 -0.00501 2.09738 A13 1.82836 -0.00076 0.00000 -0.00777 -0.00545 1.82290 A14 1.98278 0.00029 0.00000 0.00973 0.00919 1.99197 A15 1.56703 -0.00102 0.00000 -0.04087 -0.04106 1.52597 A16 2.09749 0.00166 0.00000 0.01713 0.01731 2.11480 A17 2.12063 -0.00686 0.00000 -0.04049 -0.04091 2.07972 A18 2.03941 0.00527 0.00000 0.02265 0.02266 2.06207 A19 1.55209 0.00069 0.00000 0.00937 0.01258 1.56468 A20 1.70684 0.00001 0.00000 -0.05246 -0.05055 1.65629 A21 1.88605 -0.00101 0.00000 0.02156 0.01522 1.90127 A22 1.99679 0.00008 0.00000 0.00881 0.00834 2.00513 A23 2.09518 0.00073 0.00000 -0.00056 -0.00091 2.09428 A24 2.07884 -0.00058 0.00000 0.00222 0.00350 2.08235 A25 1.86296 -0.00116 0.00000 0.03346 0.02791 1.89087 A26 1.66880 0.00013 0.00000 -0.04372 -0.04207 1.62672 A27 1.50761 0.00076 0.00000 0.03133 0.03435 1.54196 A28 2.08179 0.00072 0.00000 0.00639 0.00725 2.08904 A29 2.11699 -0.00043 0.00000 -0.00905 -0.00979 2.10719 A30 2.01943 -0.00019 0.00000 -0.00645 -0.00638 2.01306 D1 2.98669 -0.00001 0.00000 0.00836 0.00692 2.99361 D2 0.94386 0.00029 0.00000 0.03220 0.03016 0.97402 D3 -0.57617 -0.00048 0.00000 -0.00391 -0.00445 -0.58062 D4 0.06404 0.00058 0.00000 0.02547 0.02526 0.08930 D5 -1.97879 0.00088 0.00000 0.04930 0.04851 -1.93029 D6 2.78437 0.00011 0.00000 0.01320 0.01390 2.79826 D7 -0.05571 -0.00043 0.00000 0.02132 0.02133 -0.03438 D8 -2.94822 -0.00149 0.00000 0.02144 0.02255 -2.92567 D9 2.84795 0.00170 0.00000 0.01716 0.01644 2.86439 D10 -0.04457 0.00064 0.00000 0.01727 0.01767 -0.02690 D11 -0.53009 0.00072 0.00000 -0.14987 -0.15042 -0.68052 D12 -2.67456 0.00024 0.00000 -0.14882 -0.14865 -2.82322 D13 1.59280 0.00038 0.00000 -0.14582 -0.14504 1.44776 D14 -2.71825 -0.00036 0.00000 -0.15544 -0.15633 -2.87458 D15 1.42047 -0.00084 0.00000 -0.15439 -0.15457 1.26590 D16 -0.59535 -0.00070 0.00000 -0.15139 -0.15095 -0.74631 D17 1.58724 -0.00012 0.00000 -0.16339 -0.16394 1.42330 D18 -0.55723 -0.00060 0.00000 -0.16234 -0.16217 -0.71940 D19 -2.57305 -0.00046 0.00000 -0.15934 -0.15856 -2.73161 D20 -3.05985 0.00007 0.00000 0.01362 0.01529 -3.04456 D21 -0.15606 -0.00059 0.00000 0.00472 0.00525 -0.15081 D22 -1.07118 0.00024 0.00000 0.02218 0.02484 -1.04634 D23 1.83261 -0.00042 0.00000 0.01328 0.01480 1.84740 D24 0.60820 -0.00048 0.00000 -0.01524 -0.01458 0.59362 D25 -2.77120 -0.00114 0.00000 -0.02414 -0.02462 -2.79582 D26 -2.93099 -0.00137 0.00000 -0.16674 -0.16620 -3.09720 D27 -0.93270 -0.00119 0.00000 -0.15870 -0.15823 -1.09093 D28 1.23381 -0.00222 0.00000 -0.17343 -0.17298 1.06082 D29 -0.75677 -0.00039 0.00000 -0.15160 -0.15141 -0.90818 D30 1.24152 -0.00021 0.00000 -0.14356 -0.14344 1.09808 D31 -2.87515 -0.00125 0.00000 -0.15829 -0.15819 -3.03334 D32 1.23988 -0.00047 0.00000 -0.15413 -0.15366 1.08622 D33 -3.04501 -0.00029 0.00000 -0.14609 -0.14569 3.09249 D34 -0.87850 -0.00133 0.00000 -0.16081 -0.16044 -1.03894 D35 -0.37824 0.00123 0.00000 0.17124 0.17265 -0.20559 D36 1.48236 0.00096 0.00000 0.14253 0.14256 1.62492 D37 -2.05490 0.00120 0.00000 0.11462 0.11606 -1.93884 D38 -2.11572 0.00072 0.00000 0.14611 0.14762 -1.96810 D39 -0.25511 0.00044 0.00000 0.11740 0.11752 -0.13759 D40 2.49081 0.00068 0.00000 0.08949 0.09102 2.58184 D41 1.54465 0.00020 0.00000 0.12117 0.12118 1.66582 D42 -2.87794 -0.00007 0.00000 0.09246 0.09109 -2.78685 D43 -0.13201 0.00017 0.00000 0.06455 0.06459 -0.06742 Item Value Threshold Converged? Maximum Force 0.022655 0.000450 NO RMS Force 0.003172 0.000300 NO Maximum Displacement 0.314183 0.001800 NO RMS Displacement 0.086021 0.001200 NO Predicted change in Energy=-4.268434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560867 1.152343 -0.410888 2 6 0 -1.220926 0.809966 -0.368520 3 6 0 -2.086559 3.545755 -0.367116 4 6 0 -2.993687 2.500289 -0.430478 5 1 0 -3.280969 0.361535 -0.200644 6 1 0 -4.046780 2.722342 -0.259572 7 1 0 -2.444846 4.570080 -0.292290 8 1 0 -0.937524 -0.228414 -0.215423 9 6 0 -1.093569 3.167695 1.565538 10 1 0 -0.506090 4.071912 1.432991 11 1 0 -1.994070 3.291047 2.158062 12 6 0 -0.475067 1.924621 1.519015 13 1 0 0.568040 1.853201 1.223510 14 1 0 -0.845848 1.099013 2.114759 15 1 0 -0.468358 1.418616 -0.856928 16 1 0 -1.111111 3.449989 -0.831571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383640 0.000000 3 C 2.440350 2.869471 0.000000 4 C 1.415866 2.450248 1.385603 0.000000 5 H 1.090012 2.114959 3.404936 2.170167 0.000000 6 H 2.166963 3.413870 2.128859 1.089734 2.482610 7 H 3.421761 3.955028 1.087754 2.145776 4.291777 8 H 2.140079 1.087193 3.948119 3.423430 2.416607 9 C 3.181332 3.052161 2.205473 2.835482 3.972235 10 H 4.018194 3.794301 2.452572 3.482909 4.912801 11 H 3.390401 3.624518 2.539676 2.885319 3.975128 12 C 2.944742 2.315502 2.963524 3.236566 3.643288 13 H 3.598961 2.612144 3.527283 3.979987 4.366709 14 H 3.053364 2.528025 3.699408 3.613173 3.440171 15 H 2.156026 1.084138 2.717206 2.780137 3.075534 16 H 2.749172 2.682573 1.084614 2.146369 3.826866 6 7 8 9 10 6 H 0.000000 7 H 2.445689 0.000000 8 H 4.286768 5.030255 0.000000 9 C 3.500118 2.691498 3.837933 0.000000 10 H 4.150011 2.642639 4.625603 1.086419 0.000000 11 H 3.222110 2.800598 4.374509 1.084990 1.830181 12 C 4.069013 3.762885 2.803159 1.389223 2.149237 13 H 4.924581 4.330884 2.944550 2.146117 2.473926 14 H 4.303326 4.516524 2.683322 2.154636 3.068937 15 H 3.855079 3.762584 1.828757 3.052622 3.505014 16 H 3.078117 1.823259 3.733687 2.413737 2.425093 11 12 13 14 15 11 H 0.000000 12 C 2.140764 0.000000 13 H 3.083049 1.086506 0.000000 14 H 2.474935 1.083522 1.833631 0.000000 15 H 3.863154 2.429236 2.364573 3.012568 0.000000 16 H 3.121343 2.873422 3.097198 3.778666 2.130786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378160 -0.594125 -0.313406 2 6 0 0.581283 -1.430087 0.448574 3 6 0 0.297976 1.424138 0.532243 4 6 0 1.256730 0.815576 -0.261696 5 1 0 1.946770 -1.053479 -1.121987 6 1 0 1.756202 1.419652 -1.018756 7 1 0 0.162746 2.502538 0.487781 8 1 0 0.611892 -2.503179 0.276749 9 6 0 -1.570306 0.600562 -0.301637 10 1 0 -2.141345 1.212025 0.391426 11 1 0 -1.431644 1.034818 -1.286217 12 6 0 -1.556606 -0.781332 -0.159782 13 1 0 -2.009926 -1.236964 0.716230 14 1 0 -1.471824 -1.426117 -1.026432 15 1 0 0.240449 -1.137931 1.435404 16 1 0 0.013259 0.980239 1.480018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408238 3.4774128 2.2683107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1277217461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.001799 -0.002593 0.013575 Ang= 1.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542970656 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632488 0.005000454 0.000996264 2 6 0.000615039 0.001822471 0.000765023 3 6 0.000624762 0.000231033 0.000182870 4 6 0.001363405 -0.007607101 -0.000131888 5 1 -0.002285273 0.002725120 -0.000690427 6 1 0.000320793 -0.002161301 -0.000010881 7 1 -0.000251444 -0.000186813 0.000342681 8 1 0.000611021 0.000172228 -0.000316808 9 6 0.000822818 -0.000708959 -0.000909587 10 1 0.000243421 -0.000251157 -0.000453068 11 1 0.000328541 0.000576152 0.000316959 12 6 -0.001121639 0.000037602 -0.000653620 13 1 0.000196000 -0.000284372 0.000566550 14 1 -0.000564407 0.000202006 -0.000067689 15 1 -0.000377027 -0.000041446 -0.000195700 16 1 0.000106477 0.000474085 0.000259320 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607101 RMS 0.001550359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009038267 RMS 0.001201571 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04048 0.00202 0.00658 0.01115 0.01139 Eigenvalues --- 0.01611 0.01835 0.02395 0.02709 0.02927 Eigenvalues --- 0.03566 0.03792 0.03889 0.04258 0.04487 Eigenvalues --- 0.04680 0.04990 0.05168 0.05597 0.06102 Eigenvalues --- 0.07495 0.08132 0.09703 0.11110 0.11736 Eigenvalues --- 0.12437 0.17257 0.17763 0.28067 0.28589 Eigenvalues --- 0.28812 0.28865 0.28931 0.29508 0.33538 Eigenvalues --- 0.34111 0.38711 0.38944 0.39793 0.39896 Eigenvalues --- 0.40199 0.83005 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D40 D6 1 -0.60455 -0.60073 -0.18652 -0.17500 -0.16069 D42 D24 D25 R2 D37 1 0.15845 0.15267 0.11374 -0.10121 -0.10016 RFO step: Lambda0=8.015620711D-05 Lambda=-1.25799166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05138610 RMS(Int)= 0.00133235 Iteration 2 RMS(Cart)= 0.00163272 RMS(Int)= 0.00042945 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00042945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61470 0.00035 0.00000 -0.00345 -0.00331 2.61139 R2 2.67560 -0.00904 0.00000 -0.01859 -0.01836 2.65723 R3 2.05982 -0.00060 0.00000 -0.00165 -0.00165 2.05818 R4 2.05450 -0.00005 0.00000 0.00008 0.00008 2.05457 R5 4.37567 -0.00090 0.00000 -0.03964 -0.03967 4.33599 R6 2.04872 -0.00020 0.00000 -0.00042 -0.00042 2.04831 R7 2.61841 0.00115 0.00000 -0.00343 -0.00333 2.61508 R8 2.05556 -0.00007 0.00000 -0.00052 -0.00052 2.05504 R9 4.16774 -0.00066 0.00000 0.08337 0.08326 4.25100 R10 2.04962 -0.00005 0.00000 -0.00084 -0.00084 2.04878 R11 2.05930 -0.00075 0.00000 -0.00150 -0.00150 2.05780 R12 2.05304 -0.00002 0.00000 -0.00030 -0.00030 2.05273 R13 2.05033 -0.00003 0.00000 -0.00104 -0.00104 2.04930 R14 2.62525 -0.00136 0.00000 -0.00442 -0.00464 2.62061 R15 2.05320 0.00005 0.00000 -0.00061 -0.00061 2.05258 R16 2.04756 0.00000 0.00000 0.00053 0.00053 2.04809 A1 2.13180 0.00038 0.00000 0.00235 0.00238 2.13418 A2 2.04243 0.00342 0.00000 0.02939 0.02939 2.07182 A3 2.08451 -0.00370 0.00000 -0.03024 -0.03037 2.05415 A4 2.08643 0.00023 0.00000 0.00604 0.00607 2.09250 A5 1.79034 0.00046 0.00000 -0.00131 -0.00197 1.78837 A6 2.11709 -0.00021 0.00000 -0.00582 -0.00579 2.11130 A7 1.83487 -0.00039 0.00000 -0.00723 -0.00663 1.82824 A8 2.00281 -0.00015 0.00000 -0.00356 -0.00355 1.99925 A9 1.44384 0.00014 0.00000 0.01574 0.01567 1.45951 A10 2.09212 0.00023 0.00000 0.00496 0.00497 2.09709 A11 1.77777 0.00037 0.00000 -0.00082 -0.00175 1.77601 A12 2.09738 -0.00018 0.00000 0.00557 0.00549 2.10287 A13 1.82290 -0.00033 0.00000 -0.00469 -0.00397 1.81893 A14 1.99197 -0.00001 0.00000 0.00295 0.00270 1.99467 A15 1.52597 -0.00021 0.00000 -0.02403 -0.02400 1.50198 A16 2.11480 0.00050 0.00000 0.01017 0.01013 2.12493 A17 2.07972 -0.00232 0.00000 -0.02121 -0.02130 2.05842 A18 2.06207 0.00186 0.00000 0.01326 0.01327 2.07534 A19 1.56468 0.00027 0.00000 0.00168 0.00257 1.56725 A20 1.65629 0.00014 0.00000 -0.03237 -0.03155 1.62474 A21 1.90127 -0.00045 0.00000 0.00602 0.00402 1.90529 A22 2.00513 -0.00007 0.00000 0.00115 0.00088 2.00601 A23 2.09428 0.00024 0.00000 0.00045 0.00042 2.09470 A24 2.08235 -0.00014 0.00000 0.00950 0.00968 2.09202 A25 1.89087 -0.00060 0.00000 0.00916 0.00728 1.89815 A26 1.62672 0.00019 0.00000 -0.02257 -0.02180 1.60492 A27 1.54196 0.00042 0.00000 0.02635 0.02726 1.56922 A28 2.08904 0.00024 0.00000 0.00444 0.00452 2.09356 A29 2.10719 -0.00024 0.00000 -0.01027 -0.01034 2.09686 A30 2.01306 0.00001 0.00000 0.00048 0.00054 2.01360 D1 2.99361 0.00021 0.00000 0.01577 0.01538 3.00898 D2 0.97402 0.00024 0.00000 0.02272 0.02206 0.99608 D3 -0.58062 -0.00016 0.00000 0.00603 0.00588 -0.57473 D4 0.08930 0.00023 0.00000 0.01259 0.01242 0.10172 D5 -1.93029 0.00026 0.00000 0.01954 0.01911 -1.91118 D6 2.79826 -0.00015 0.00000 0.00285 0.00293 2.80119 D7 -0.03438 -0.00006 0.00000 0.01849 0.01845 -0.01593 D8 -2.92567 -0.00053 0.00000 0.00640 0.00684 -2.91883 D9 2.86439 0.00087 0.00000 0.02969 0.02919 2.89358 D10 -0.02690 0.00041 0.00000 0.01759 0.01758 -0.00932 D11 -0.68052 0.00015 0.00000 -0.08761 -0.08787 -0.76838 D12 -2.82322 -0.00003 0.00000 -0.08530 -0.08542 -2.90864 D13 1.44776 -0.00006 0.00000 -0.08718 -0.08703 1.36073 D14 -2.87458 -0.00016 0.00000 -0.09044 -0.09070 -2.96528 D15 1.26590 -0.00034 0.00000 -0.08813 -0.08826 1.17765 D16 -0.74631 -0.00036 0.00000 -0.09001 -0.08986 -0.83617 D17 1.42330 -0.00005 0.00000 -0.09066 -0.09085 1.33245 D18 -0.71940 -0.00022 0.00000 -0.08836 -0.08841 -0.80781 D19 -2.73161 -0.00025 0.00000 -0.09023 -0.09002 -2.82163 D20 -3.04456 0.00006 0.00000 0.02091 0.02138 -3.02318 D21 -0.15081 -0.00006 0.00000 0.02809 0.02830 -0.12251 D22 -1.04634 0.00002 0.00000 0.01688 0.01756 -1.02878 D23 1.84740 -0.00010 0.00000 0.02407 0.02448 1.87188 D24 0.59362 -0.00004 0.00000 -0.01065 -0.01056 0.58306 D25 -2.79582 -0.00017 0.00000 -0.00346 -0.00364 -2.79946 D26 -3.09720 -0.00052 0.00000 -0.09600 -0.09590 3.09009 D27 -1.09093 -0.00055 0.00000 -0.09577 -0.09568 -1.18661 D28 1.06082 -0.00079 0.00000 -0.09839 -0.09823 0.96260 D29 -0.90818 -0.00024 0.00000 -0.09287 -0.09287 -1.00105 D30 1.09808 -0.00027 0.00000 -0.09264 -0.09265 1.00543 D31 -3.03334 -0.00051 0.00000 -0.09526 -0.09520 -3.12855 D32 1.08622 -0.00032 0.00000 -0.09643 -0.09640 0.98983 D33 3.09249 -0.00035 0.00000 -0.09620 -0.09618 2.99631 D34 -1.03894 -0.00059 0.00000 -0.09882 -0.09873 -1.13767 D35 -0.20559 0.00039 0.00000 0.09986 0.09998 -0.10561 D36 1.62492 0.00034 0.00000 0.07999 0.07981 1.70473 D37 -1.93884 0.00036 0.00000 0.06559 0.06592 -1.87292 D38 -1.96810 0.00024 0.00000 0.09363 0.09394 -1.87416 D39 -0.13759 0.00019 0.00000 0.07376 0.07377 -0.06382 D40 2.58184 0.00021 0.00000 0.05935 0.05989 2.64172 D41 1.66582 0.00018 0.00000 0.06816 0.06796 1.73378 D42 -2.78685 0.00013 0.00000 0.04830 0.04778 -2.73907 D43 -0.06742 0.00015 0.00000 0.03389 0.03390 -0.03352 Item Value Threshold Converged? Maximum Force 0.009038 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.173832 0.001800 NO RMS Displacement 0.051324 0.001200 NO Predicted change in Energy=-7.258102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543384 1.151744 -0.415509 2 6 0 -1.199751 0.832131 -0.369529 3 6 0 -2.122907 3.552136 -0.377553 4 6 0 -2.998834 2.482023 -0.428744 5 1 0 -3.274448 0.368343 -0.220426 6 1 0 -4.058532 2.660259 -0.252490 7 1 0 -2.504033 4.565777 -0.278109 8 1 0 -0.893146 -0.202417 -0.236180 9 6 0 -1.048812 3.172957 1.562279 10 1 0 -0.418655 4.038361 1.378049 11 1 0 -1.933155 3.369889 2.158239 12 6 0 -0.501900 1.898815 1.538339 13 1 0 0.543463 1.762194 1.276920 14 1 0 -0.937836 1.108116 2.137821 15 1 0 -0.459671 1.463035 -0.848192 16 1 0 -1.146630 3.486625 -0.844472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381889 0.000000 3 C 2.437237 2.872405 0.000000 4 C 1.406148 2.441793 1.383840 0.000000 5 H 1.089141 2.131127 3.389288 2.141729 0.000000 6 H 2.144263 3.395347 2.134884 1.088941 2.422538 7 H 3.417024 3.955961 1.087481 2.146987 4.267941 8 H 2.142241 1.087234 3.953349 3.417195 2.448798 9 C 3.198545 3.038771 2.249535 2.871262 3.999669 10 H 4.007976 3.734172 2.494600 3.513404 4.917286 11 H 3.452061 3.656187 2.549405 2.935380 4.057880 12 C 2.922891 2.294508 3.005292 3.231753 3.622516 13 H 3.572896 2.571888 3.612576 3.996913 4.331433 14 H 3.016484 2.536054 3.701991 3.566873 3.401227 15 H 2.150808 1.083917 2.711494 2.767964 3.084706 16 H 2.754379 2.697171 1.084169 2.147724 3.826320 6 7 8 9 10 6 H 0.000000 7 H 2.459293 0.000000 8 H 4.267885 5.033129 0.000000 9 C 3.551712 2.728488 3.827772 0.000000 10 H 4.219778 2.714743 4.562354 1.086261 0.000000 11 H 3.291264 2.773417 4.424503 1.084441 1.830099 12 C 4.054195 3.797461 2.777979 1.386767 2.147156 13 H 4.931934 4.423283 2.865836 2.146398 2.473223 14 H 4.226284 4.499457 2.712080 2.146423 3.071341 15 H 3.839271 3.759178 1.826524 3.013518 3.404428 16 H 3.084233 1.824248 3.747440 2.429076 2.402906 11 12 13 14 15 11 H 0.000000 12 C 2.144021 0.000000 13 H 3.081403 1.086181 0.000000 14 H 2.471172 1.083801 1.833907 0.000000 15 H 3.853034 2.426359 2.368940 3.044812 0.000000 16 H 3.106207 2.935065 3.214091 3.820337 2.137017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339056 -0.666210 -0.302923 2 6 0 0.494297 -1.440703 0.469191 3 6 0 0.399679 1.429822 0.512153 4 6 0 1.301909 0.739223 -0.277827 5 1 0 1.897551 -1.143526 -1.106964 6 1 0 1.839598 1.277797 -1.056686 7 1 0 0.317847 2.511130 0.430354 8 1 0 0.469258 -2.518725 0.330194 9 6 0 -1.568403 0.666438 -0.265216 10 1 0 -2.088697 1.255953 0.484269 11 1 0 -1.444991 1.154226 -1.225864 12 6 0 -1.581206 -0.718253 -0.190445 13 1 0 -2.060977 -1.211559 0.649948 14 1 0 -1.499433 -1.312768 -1.092936 15 1 0 0.167445 -1.104954 1.446594 16 1 0 0.090413 1.030530 1.471497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3425478 3.4607020 2.2595323 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0515833080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.002694 -0.001593 0.024870 Ang= 2.87 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543709217 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000756898 -0.000478322 -0.000209764 2 6 0.000832983 -0.000307816 0.000477721 3 6 -0.000385347 0.000421340 0.000489508 4 6 0.000100251 0.000204905 -0.000505033 5 1 0.000205525 -0.000272022 -0.000045814 6 1 0.000076361 0.000253664 0.000226649 7 1 -0.000320580 -0.000139046 0.000002145 8 1 0.000230852 0.000042890 -0.000071355 9 6 0.001165557 0.000253263 -0.000444772 10 1 0.000162218 -0.000106170 -0.000294721 11 1 -0.000041671 -0.000007080 0.000033447 12 6 -0.001254575 0.000363207 0.000115193 13 1 0.000115322 -0.000147398 0.000224583 14 1 -0.000069928 -0.000222596 -0.000164168 15 1 -0.000262773 0.000140260 -0.000120121 16 1 0.000202702 0.000000922 0.000286500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254575 RMS 0.000382362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785245 RMS 0.000193936 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03895 0.00120 0.00672 0.01117 0.01175 Eigenvalues --- 0.01613 0.01825 0.02420 0.02706 0.02939 Eigenvalues --- 0.03545 0.03766 0.03884 0.04250 0.04583 Eigenvalues --- 0.04733 0.04995 0.05189 0.05520 0.06094 Eigenvalues --- 0.07514 0.08139 0.09707 0.11096 0.11836 Eigenvalues --- 0.12241 0.17401 0.17690 0.28068 0.28589 Eigenvalues --- 0.28818 0.28904 0.28932 0.29513 0.33554 Eigenvalues --- 0.34403 0.38727 0.38946 0.39881 0.39948 Eigenvalues --- 0.40301 0.83096 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D40 D42 1 -0.60004 -0.58818 -0.18505 -0.18495 0.16627 D24 D6 D25 D37 A9 1 0.16364 -0.15660 0.13292 -0.10270 0.10248 RFO step: Lambda0=6.755057809D-07 Lambda=-4.45418896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05467372 RMS(Int)= 0.00161853 Iteration 2 RMS(Cart)= 0.00202886 RMS(Int)= 0.00057595 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00057595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 0.00061 0.00000 0.00365 0.00360 2.61499 R2 2.65723 0.00079 0.00000 0.00421 0.00428 2.66152 R3 2.05818 0.00005 0.00000 -0.00018 -0.00018 2.05800 R4 2.05457 0.00001 0.00000 -0.00009 -0.00009 2.05449 R5 4.33599 -0.00014 0.00000 -0.04253 -0.04256 4.29343 R6 2.04831 -0.00005 0.00000 -0.00005 -0.00005 2.04826 R7 2.61508 0.00015 0.00000 0.00179 0.00192 2.61700 R8 2.05504 -0.00002 0.00000 -0.00072 -0.00072 2.05432 R9 4.25100 -0.00023 0.00000 0.03217 0.03215 4.28316 R10 2.04878 0.00006 0.00000 -0.00032 -0.00032 2.04846 R11 2.05780 0.00000 0.00000 0.00015 0.00015 2.05795 R12 2.05273 0.00006 0.00000 -0.00083 -0.00083 2.05190 R13 2.04930 0.00005 0.00000 -0.00036 -0.00036 2.04894 R14 2.62061 -0.00034 0.00000 -0.00159 -0.00166 2.61895 R15 2.05258 0.00008 0.00000 0.00043 0.00043 2.05301 R16 2.04809 0.00010 0.00000 0.00050 0.00050 2.04859 A1 2.13418 -0.00028 0.00000 -0.00940 -0.00939 2.12479 A2 2.07182 -0.00018 0.00000 -0.00708 -0.00709 2.06473 A3 2.05415 0.00044 0.00000 0.01355 0.01333 2.06748 A4 2.09250 0.00004 0.00000 0.00804 0.00794 2.10044 A5 1.78837 -0.00001 0.00000 -0.01151 -0.01258 1.77579 A6 2.11130 -0.00009 0.00000 -0.01404 -0.01381 2.09748 A7 1.82824 0.00009 0.00000 -0.00854 -0.00750 1.82074 A8 1.99925 0.00002 0.00000 0.00252 0.00253 2.00178 A9 1.45951 -0.00004 0.00000 0.02828 0.02812 1.48763 A10 2.09709 -0.00008 0.00000 -0.00353 -0.00371 2.09339 A11 1.77601 0.00019 0.00000 0.01206 0.01083 1.78685 A12 2.10287 -0.00003 0.00000 -0.00088 -0.00052 2.10235 A13 1.81893 0.00011 0.00000 0.00602 0.00707 1.82600 A14 1.99467 0.00013 0.00000 0.00857 0.00853 2.00321 A15 1.50198 -0.00035 0.00000 -0.02887 -0.02899 1.47299 A16 2.12493 0.00011 0.00000 0.00888 0.00911 2.13404 A17 2.05842 0.00021 0.00000 0.00099 0.00074 2.05915 A18 2.07534 -0.00036 0.00000 -0.01046 -0.01056 2.06479 A19 1.56725 0.00006 0.00000 0.02426 0.02537 1.59262 A20 1.62474 -0.00011 0.00000 -0.02644 -0.02576 1.59898 A21 1.90529 0.00002 0.00000 -0.00965 -0.01207 1.89322 A22 2.00601 0.00010 0.00000 0.01145 0.01152 2.01753 A23 2.09470 0.00007 0.00000 -0.00233 -0.00245 2.09225 A24 2.09202 -0.00015 0.00000 -0.00264 -0.00248 2.08954 A25 1.89815 0.00031 0.00000 0.02162 0.01916 1.91731 A26 1.60492 -0.00014 0.00000 -0.03215 -0.03122 1.57370 A27 1.56922 -0.00019 0.00000 0.01719 0.01800 1.58722 A28 2.09356 -0.00015 0.00000 0.00393 0.00407 2.09764 A29 2.09686 0.00024 0.00000 0.00492 0.00490 2.10176 A30 2.01360 -0.00009 0.00000 -0.01305 -0.01301 2.00059 D1 3.00898 -0.00010 0.00000 -0.00093 -0.00169 3.00730 D2 0.99608 -0.00022 0.00000 0.01423 0.01306 1.00914 D3 -0.57473 -0.00015 0.00000 -0.00933 -0.00967 -0.58441 D4 0.10172 -0.00003 0.00000 0.01193 0.01168 0.11341 D5 -1.91118 -0.00015 0.00000 0.02709 0.02643 -1.88475 D6 2.80119 -0.00008 0.00000 0.00353 0.00370 2.80489 D7 -0.01593 -0.00003 0.00000 0.01585 0.01586 -0.00007 D8 -2.91883 0.00016 0.00000 0.02014 0.02075 -2.89808 D9 2.89358 -0.00018 0.00000 0.00052 -0.00014 2.89344 D10 -0.00932 0.00002 0.00000 0.00481 0.00475 -0.00457 D11 -0.76838 -0.00022 0.00000 -0.10813 -0.10863 -0.87702 D12 -2.90864 -0.00007 0.00000 -0.10431 -0.10443 -3.01307 D13 1.36073 0.00003 0.00000 -0.09142 -0.09131 1.26942 D14 -2.96528 -0.00030 0.00000 -0.10770 -0.10822 -3.07350 D15 1.17765 -0.00015 0.00000 -0.10389 -0.10401 1.07363 D16 -0.83617 -0.00005 0.00000 -0.09100 -0.09090 -0.92707 D17 1.33245 -0.00031 0.00000 -0.11711 -0.11753 1.21492 D18 -0.80781 -0.00017 0.00000 -0.11329 -0.11332 -0.92113 D19 -2.82163 -0.00007 0.00000 -0.10040 -0.10020 -2.92183 D20 -3.02318 0.00000 0.00000 -0.00359 -0.00275 -3.02593 D21 -0.12251 -0.00012 0.00000 -0.00638 -0.00615 -0.12867 D22 -1.02878 0.00023 0.00000 0.01106 0.01226 -1.01653 D23 1.87188 0.00011 0.00000 0.00827 0.00885 1.88073 D24 0.58306 -0.00008 0.00000 -0.01610 -0.01571 0.56735 D25 -2.79946 -0.00020 0.00000 -0.01889 -0.01911 -2.81858 D26 3.09009 -0.00021 0.00000 -0.10327 -0.10294 2.98716 D27 -1.18661 -0.00010 0.00000 -0.09096 -0.09090 -1.27751 D28 0.96260 -0.00031 0.00000 -0.10858 -0.10793 0.85466 D29 -1.00105 -0.00016 0.00000 -0.09903 -0.09885 -1.09989 D30 1.00543 -0.00006 0.00000 -0.08672 -0.08681 0.91862 D31 -3.12855 -0.00027 0.00000 -0.10435 -0.10384 3.05080 D32 0.98983 -0.00011 0.00000 -0.09708 -0.09695 0.89288 D33 2.99631 -0.00001 0.00000 -0.08477 -0.08491 2.91140 D34 -1.13767 -0.00022 0.00000 -0.10239 -0.10194 -1.23961 D35 -0.10561 0.00027 0.00000 0.11670 0.11691 0.01130 D36 1.70473 0.00023 0.00000 0.09294 0.09264 1.79737 D37 -1.87292 0.00019 0.00000 0.07876 0.07899 -1.79392 D38 -1.87416 0.00014 0.00000 0.09390 0.09442 -1.77973 D39 -0.06382 0.00010 0.00000 0.07014 0.07015 0.00633 D40 2.64172 0.00007 0.00000 0.05596 0.05650 2.69823 D41 1.73378 0.00006 0.00000 0.07523 0.07520 1.80898 D42 -2.73907 0.00002 0.00000 0.05146 0.05092 -2.68814 D43 -0.03352 -0.00001 0.00000 0.03729 0.03728 0.00375 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.214317 0.001800 NO RMS Displacement 0.054612 0.001200 NO Predicted change in Energy=-2.798330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528566 1.139944 -0.424423 2 6 0 -1.176123 0.850931 -0.377004 3 6 0 -2.151307 3.556371 -0.371341 4 6 0 -3.003444 2.465883 -0.421572 5 1 0 -3.235695 0.335050 -0.229143 6 1 0 -4.062589 2.628860 -0.227636 7 1 0 -2.558330 4.558476 -0.262233 8 1 0 -0.837637 -0.174944 -0.254591 9 6 0 -1.007399 3.190991 1.550955 10 1 0 -0.323349 4.003777 1.326323 11 1 0 -1.870275 3.457281 2.151070 12 6 0 -0.549890 1.882802 1.547835 13 1 0 0.492166 1.669068 1.327111 14 1 0 -1.051248 1.124520 2.138470 15 1 0 -0.461104 1.509521 -0.856407 16 1 0 -1.173439 3.511459 -0.836970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383791 0.000000 3 C 2.446275 2.875834 0.000000 4 C 1.408414 2.439090 1.384856 0.000000 5 H 1.089046 2.128340 3.401915 2.152073 0.000000 6 H 2.146816 3.393379 2.129302 1.089018 2.438302 7 H 3.422506 3.958479 1.087100 2.145334 4.277527 8 H 2.148724 1.087188 3.957533 3.419440 2.451821 9 C 3.228445 3.036671 2.266550 2.898420 4.036143 10 H 4.016171 3.683610 2.534495 3.550093 4.935665 11 H 3.526551 3.696764 2.539952 2.980843 4.156695 12 C 2.890813 2.271988 3.008090 3.199761 3.573057 13 H 3.531666 2.521219 3.665324 3.988997 4.254231 14 H 2.958231 2.533388 3.663766 3.487713 3.316725 15 H 2.144200 1.083891 2.698457 2.750855 3.077531 16 H 2.762362 2.699997 1.083998 2.148186 3.835613 6 7 8 9 10 6 H 0.000000 7 H 2.446918 0.000000 8 H 4.273448 5.036477 0.000000 9 C 3.579603 2.750100 3.823393 0.000000 10 H 4.276342 2.797560 4.497275 1.085819 0.000000 11 H 3.339276 2.740453 4.477343 1.084253 1.836258 12 C 4.005989 3.803868 2.750610 1.385887 2.144510 13 H 4.907568 4.492240 2.769573 2.148267 2.473040 14 H 4.114568 4.452721 2.731479 2.148814 3.078886 15 H 3.823475 3.748003 1.827944 2.986833 3.317318 16 H 3.081794 1.828795 3.747198 2.415047 2.375893 11 12 13 14 15 11 H 0.000000 12 C 2.141564 0.000000 13 H 3.075344 1.086407 0.000000 14 H 2.472396 1.084067 1.826735 0.000000 15 H 3.850253 2.434666 2.387871 3.076651 0.000000 16 H 3.068697 2.954426 3.294221 3.816497 2.124983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350111 -0.656797 -0.291884 2 6 0 0.505422 -1.422341 0.492541 3 6 0 0.386212 1.451021 0.490589 4 6 0 1.289613 0.750317 -0.290888 5 1 0 1.906594 -1.151729 -1.086484 6 1 0 1.807872 1.284574 -1.085833 7 1 0 0.297726 2.529171 0.383127 8 1 0 0.484482 -2.503842 0.383487 9 6 0 -1.605902 0.639420 -0.223578 10 1 0 -2.128911 1.150951 0.578794 11 1 0 -1.529224 1.186727 -1.156412 12 6 0 -1.538731 -0.744816 -0.231563 13 1 0 -2.012804 -1.319285 0.559336 14 1 0 -1.406652 -1.282618 -1.163510 15 1 0 0.182764 -1.058581 1.461246 16 1 0 0.077809 1.063800 1.454953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3346290 3.4683535 2.2602489 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0503352681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001209 -0.000257 -0.008541 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543797732 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143174 0.000702472 0.000854718 2 6 -0.000617926 0.001472582 0.000015755 3 6 -0.000378585 -0.002253369 -0.000145208 4 6 -0.000276218 0.000234197 0.000069285 5 1 -0.000899909 0.000737615 -0.000204696 6 1 -0.000246966 -0.000381697 -0.000410388 7 1 0.000221008 0.000068208 0.000093222 8 1 -0.000185293 -0.000026885 -0.000198808 9 6 -0.000813805 -0.001585428 -0.000374523 10 1 -0.000156486 0.000439889 0.000133126 11 1 0.000181424 0.000695860 -0.000146706 12 6 0.001911517 -0.001753269 0.000104450 13 1 0.000187112 0.000654401 -0.000002961 14 1 -0.000592640 0.000562551 0.000377996 15 1 0.000775199 -0.000244716 0.000255659 16 1 -0.000251607 0.000677589 -0.000420920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253369 RMS 0.000734507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587200 RMS 0.000463448 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 17 18 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03841 0.00147 0.00658 0.01061 0.01260 Eigenvalues --- 0.01577 0.01816 0.02570 0.02891 0.03148 Eigenvalues --- 0.03420 0.03808 0.04044 0.04232 0.04602 Eigenvalues --- 0.04792 0.05071 0.05270 0.05725 0.06112 Eigenvalues --- 0.07526 0.08186 0.09736 0.11203 0.11865 Eigenvalues --- 0.12103 0.17519 0.17700 0.28070 0.28607 Eigenvalues --- 0.28818 0.28916 0.28931 0.29515 0.33627 Eigenvalues --- 0.34457 0.38746 0.38949 0.39897 0.40022 Eigenvalues --- 0.40673 0.83360 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D3 D42 1 0.59278 0.57890 0.18997 0.18525 -0.17546 D6 D24 D25 A9 D37 1 0.17462 -0.16510 -0.14059 -0.10935 0.09695 RFO step: Lambda0=2.020002204D-07 Lambda=-2.08332625D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00939755 RMS(Int)= 0.00005644 Iteration 2 RMS(Cart)= 0.00005414 RMS(Int)= 0.00003126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61499 0.00013 0.00000 -0.00073 -0.00073 2.61426 R2 2.66152 -0.00159 0.00000 -0.00256 -0.00258 2.65893 R3 2.05800 0.00000 0.00000 -0.00020 -0.00020 2.05780 R4 2.05449 -0.00006 0.00000 0.00010 0.00010 2.05458 R5 4.29343 -0.00027 0.00000 -0.00654 -0.00654 4.28690 R6 2.04826 0.00025 0.00000 0.00037 0.00037 2.04862 R7 2.61700 -0.00132 0.00000 -0.00408 -0.00411 2.61289 R8 2.05432 -0.00001 0.00000 0.00038 0.00038 2.05470 R9 4.28316 0.00032 0.00000 0.00916 0.00917 4.29233 R10 2.04846 -0.00008 0.00000 0.00011 0.00011 2.04857 R11 2.05795 0.00011 0.00000 0.00040 0.00040 2.05834 R12 2.05190 0.00020 0.00000 0.00087 0.00087 2.05278 R13 2.04894 -0.00006 0.00000 -0.00043 -0.00043 2.04851 R14 2.61895 0.00017 0.00000 0.00166 0.00168 2.62063 R15 2.05301 0.00005 0.00000 -0.00028 -0.00028 2.05274 R16 2.04859 0.00009 0.00000 0.00045 0.00045 2.04904 A1 2.12479 0.00062 0.00000 0.00517 0.00520 2.12999 A2 2.06473 0.00082 0.00000 0.00827 0.00826 2.07299 A3 2.06748 -0.00137 0.00000 -0.01274 -0.01277 2.05471 A4 2.10044 -0.00025 0.00000 -0.00445 -0.00450 2.09594 A5 1.77579 0.00061 0.00000 0.00839 0.00840 1.78419 A6 2.09748 0.00036 0.00000 0.00689 0.00693 2.10441 A7 1.82074 -0.00027 0.00000 0.00236 0.00238 1.82312 A8 2.00178 -0.00017 0.00000 -0.00334 -0.00333 1.99845 A9 1.48763 -0.00022 0.00000 -0.00872 -0.00875 1.47888 A10 2.09339 -0.00015 0.00000 0.00281 0.00280 2.09619 A11 1.78685 0.00041 0.00000 -0.00191 -0.00193 1.78492 A12 2.10235 0.00029 0.00000 0.00389 0.00390 2.10626 A13 1.82600 -0.00012 0.00000 -0.00349 -0.00347 1.82253 A14 2.00321 -0.00026 0.00000 -0.00580 -0.00580 1.99740 A15 1.47299 0.00000 0.00000 0.00322 0.00322 1.47621 A16 2.13404 -0.00085 0.00000 -0.00603 -0.00604 2.12800 A17 2.05915 -0.00010 0.00000 -0.00173 -0.00173 2.05742 A18 2.06479 0.00097 0.00000 0.00844 0.00844 2.07323 A19 1.59262 -0.00021 0.00000 -0.00861 -0.00865 1.58397 A20 1.59898 -0.00058 0.00000 -0.00955 -0.00960 1.58938 A21 1.89322 0.00075 0.00000 0.01403 0.01403 1.90725 A22 2.01753 -0.00035 0.00000 -0.00823 -0.00830 2.00923 A23 2.09225 -0.00004 0.00000 0.00238 0.00240 2.09466 A24 2.08954 0.00036 0.00000 0.00658 0.00661 2.09615 A25 1.91731 -0.00148 0.00000 -0.01639 -0.01640 1.90092 A26 1.57370 0.00067 0.00000 0.01058 0.01054 1.58424 A27 1.58722 0.00103 0.00000 0.01324 0.01314 1.60037 A28 2.09764 0.00012 0.00000 -0.00336 -0.00334 2.09430 A29 2.10176 -0.00056 0.00000 -0.00884 -0.00878 2.09298 A30 2.00059 0.00044 0.00000 0.01056 0.01045 2.01104 D1 3.00730 0.00039 0.00000 0.01180 0.01179 3.01909 D2 1.00914 0.00040 0.00000 0.00485 0.00484 1.01398 D3 -0.58441 0.00022 0.00000 0.00867 0.00866 -0.57575 D4 0.11341 0.00027 0.00000 0.01036 0.01034 0.12375 D5 -1.88475 0.00027 0.00000 0.00341 0.00339 -1.88136 D6 2.80489 0.00010 0.00000 0.00723 0.00721 2.81210 D7 -0.00007 0.00022 0.00000 0.00234 0.00234 0.00226 D8 -2.89808 -0.00003 0.00000 -0.00210 -0.00208 -2.90016 D9 2.89344 0.00064 0.00000 0.00666 0.00662 2.90006 D10 -0.00457 0.00040 0.00000 0.00222 0.00220 -0.00237 D11 -0.87702 0.00022 0.00000 0.00225 0.00223 -0.87479 D12 -3.01307 0.00015 0.00000 0.00517 0.00522 -3.00785 D13 1.26942 -0.00031 0.00000 -0.00574 -0.00581 1.26361 D14 -3.07350 0.00034 0.00000 0.00231 0.00228 -3.07122 D15 1.07363 0.00026 0.00000 0.00522 0.00527 1.07890 D16 -0.92707 -0.00020 0.00000 -0.00568 -0.00576 -0.93283 D17 1.21492 0.00057 0.00000 0.00781 0.00779 1.22271 D18 -0.92113 0.00049 0.00000 0.01073 0.01078 -0.91035 D19 -2.92183 0.00003 0.00000 -0.00018 -0.00025 -2.92208 D20 -3.02593 0.00010 0.00000 0.01112 0.01113 -3.01479 D21 -0.12867 0.00020 0.00000 0.01421 0.01421 -0.11446 D22 -1.01653 0.00017 0.00000 0.00674 0.00675 -1.00977 D23 1.88073 0.00027 0.00000 0.00983 0.00983 1.89057 D24 0.56735 0.00048 0.00000 0.01030 0.01031 0.57765 D25 -2.81858 0.00058 0.00000 0.01339 0.01338 -2.80519 D26 2.98716 0.00029 0.00000 0.00266 0.00263 2.98978 D27 -1.27751 -0.00009 0.00000 -0.00630 -0.00626 -1.28378 D28 0.85466 0.00025 0.00000 0.00029 0.00030 0.85496 D29 -1.09989 0.00026 0.00000 0.00332 0.00328 -1.09661 D30 0.91862 -0.00012 0.00000 -0.00565 -0.00561 0.91301 D31 3.05080 0.00022 0.00000 0.00095 0.00096 3.05175 D32 0.89288 -0.00001 0.00000 -0.00194 -0.00197 0.89091 D33 2.91140 -0.00039 0.00000 -0.01090 -0.01086 2.90053 D34 -1.23961 -0.00005 0.00000 -0.00431 -0.00430 -1.24391 D35 0.01130 0.00021 0.00000 0.00021 0.00020 0.01150 D36 1.79737 0.00012 0.00000 0.00081 0.00080 1.79817 D37 -1.79392 0.00022 0.00000 -0.00073 -0.00079 -1.79471 D38 -1.77973 0.00000 0.00000 0.00051 0.00050 -1.77923 D39 0.00633 -0.00010 0.00000 0.00111 0.00111 0.00744 D40 2.69823 0.00000 0.00000 -0.00044 -0.00048 2.69774 D41 1.80898 0.00016 0.00000 0.00074 0.00077 1.80975 D42 -2.68814 0.00007 0.00000 0.00134 0.00138 -2.68676 D43 0.00375 0.00017 0.00000 -0.00020 -0.00021 0.00354 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.029497 0.001800 NO RMS Displacement 0.009398 0.001200 NO Predicted change in Energy=-1.044123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527478 1.145616 -0.423986 2 6 0 -1.175572 0.856694 -0.372142 3 6 0 -2.157053 3.555919 -0.374740 4 6 0 -3.008743 2.467798 -0.423977 5 1 0 -3.241987 0.346393 -0.232898 6 1 0 -4.070150 2.623522 -0.235340 7 1 0 -2.559981 4.558940 -0.257167 8 1 0 -0.841963 -0.171868 -0.258775 9 6 0 -1.004723 3.180345 1.546288 10 1 0 -0.326222 3.996757 1.315820 11 1 0 -1.868365 3.453845 2.141630 12 6 0 -0.540481 1.873603 1.553676 13 1 0 0.503435 1.666939 1.335750 14 1 0 -1.044498 1.123989 2.153481 15 1 0 -0.452695 1.514759 -0.840798 16 1 0 -1.181756 3.516739 -0.846377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383407 0.000000 3 C 2.439099 2.872130 0.000000 4 C 1.407047 2.441077 1.382682 0.000000 5 H 1.088942 2.133041 3.390908 2.142725 0.000000 6 H 2.144675 3.393962 2.132777 1.089228 2.423051 7 H 3.417553 3.954293 1.087302 2.145248 4.267467 8 H 2.145698 1.087238 3.954657 3.419074 2.455480 9 C 3.215725 3.018098 2.271402 2.899270 4.025187 10 H 4.000183 3.664780 2.530667 3.544084 4.921928 11 H 3.513508 3.680245 2.534931 2.975750 4.145054 12 C 2.896424 2.268528 3.026926 3.218151 3.580831 13 H 3.543287 2.528331 3.684049 4.009165 4.269974 14 H 2.973724 2.543108 3.680213 3.508186 3.335928 15 H 2.148191 1.084085 2.699701 2.759603 3.084602 16 H 2.758914 2.701995 1.084058 2.148623 3.830405 6 7 8 9 10 6 H 0.000000 7 H 2.454981 0.000000 8 H 4.270357 5.033104 0.000000 9 C 3.589023 2.751690 3.810785 0.000000 10 H 4.278886 2.789268 4.485842 1.086282 0.000000 11 H 3.344738 2.730163 4.467801 1.084026 1.831644 12 C 4.027594 3.816879 2.749514 1.386776 2.147153 13 H 4.929609 4.503950 2.780974 2.146919 2.473212 14 H 4.136379 4.461704 2.745769 2.144497 3.077401 15 H 3.831699 3.748109 1.826195 2.962616 3.290488 16 H 3.084481 1.825611 3.750541 2.422674 2.374332 11 12 13 14 15 11 H 0.000000 12 C 2.146190 0.000000 13 H 3.076997 1.086261 0.000000 14 H 2.471260 1.084307 1.832914 0.000000 15 H 3.828714 2.422804 2.382163 3.077115 0.000000 16 H 3.066525 2.978486 3.320136 3.839693 2.130607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314741 -0.715831 -0.288083 2 6 0 0.430631 -1.438407 0.492972 3 6 0 0.461892 1.433548 0.487816 4 6 0 1.329498 0.691133 -0.291856 5 1 0 1.853926 -1.230272 -1.082076 6 1 0 1.880582 1.192628 -1.086354 7 1 0 0.416810 2.514126 0.375817 8 1 0 0.367790 -2.518725 0.387847 9 6 0 -1.568921 0.705848 -0.223185 10 1 0 -2.060319 1.248281 0.579500 11 1 0 -1.462936 1.254686 -1.151978 12 6 0 -1.580933 -0.680847 -0.232239 13 1 0 -2.087766 -1.224700 0.559788 14 1 0 -1.480822 -1.216446 -1.169699 15 1 0 0.112405 -1.061341 1.458266 16 1 0 0.138887 1.069101 1.456335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3425278 3.4623880 2.2587241 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0552393967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.000801 0.000292 0.023792 Ang= 2.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543886327 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253383 -0.000010617 0.000263089 2 6 -0.000162419 0.000202161 0.000201598 3 6 0.000339294 0.000481740 0.000219671 4 6 0.000080011 -0.000396515 -0.000015226 5 1 0.000145899 -0.000361967 -0.000263384 6 1 0.000127653 0.000124683 -0.000082997 7 1 -0.000071428 -0.000013471 -0.000010956 8 1 -0.000051790 -0.000029290 0.000059980 9 6 0.000133926 -0.000075421 -0.000068177 10 1 0.000122942 -0.000043602 0.000156330 11 1 -0.000018353 -0.000082725 0.000151284 12 6 -0.000416328 0.000557495 -0.000227461 13 1 -0.000022692 -0.000018914 -0.000004176 14 1 0.000142860 -0.000092708 -0.000077291 15 1 0.000013427 -0.000209514 -0.000163479 16 1 -0.000109620 -0.000031336 -0.000138806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557495 RMS 0.000196229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449523 RMS 0.000131385 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 17 18 19 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03676 0.00171 0.00665 0.01039 0.01165 Eigenvalues --- 0.01692 0.01807 0.02528 0.02888 0.03145 Eigenvalues --- 0.03416 0.03821 0.04057 0.04314 0.04585 Eigenvalues --- 0.04825 0.05097 0.05517 0.05848 0.06198 Eigenvalues --- 0.07538 0.08215 0.09730 0.11600 0.12017 Eigenvalues --- 0.12121 0.17514 0.17949 0.28081 0.28714 Eigenvalues --- 0.28820 0.28927 0.28950 0.29515 0.33707 Eigenvalues --- 0.34653 0.38754 0.38950 0.39906 0.40033 Eigenvalues --- 0.40809 0.83438 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D3 D42 1 -0.59083 -0.58605 -0.18858 -0.18070 0.18035 D24 D6 D25 A9 D37 1 0.16629 -0.16051 0.13713 0.10904 -0.09863 RFO step: Lambda0=6.175293756D-07 Lambda=-1.88420405D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596188 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61426 -0.00021 0.00000 -0.00076 -0.00076 2.61350 R2 2.65893 0.00011 0.00000 0.00025 0.00026 2.65919 R3 2.05780 0.00012 0.00000 0.00038 0.00038 2.05818 R4 2.05458 0.00002 0.00000 0.00013 0.00013 2.05472 R5 4.28690 -0.00004 0.00000 0.00819 0.00819 4.29508 R6 2.04862 -0.00005 0.00000 -0.00010 -0.00010 2.04852 R7 2.61289 0.00044 0.00000 0.00083 0.00083 2.61372 R8 2.05470 0.00001 0.00000 0.00002 0.00002 2.05472 R9 4.29233 0.00002 0.00000 0.00070 0.00070 4.29303 R10 2.04857 -0.00004 0.00000 -0.00005 -0.00005 2.04852 R11 2.05834 -0.00012 0.00000 -0.00041 -0.00041 2.05794 R12 2.05278 0.00001 0.00000 0.00000 0.00000 2.05277 R13 2.04851 0.00008 0.00000 0.00033 0.00033 2.04884 R14 2.62063 -0.00035 0.00000 -0.00068 -0.00069 2.61994 R15 2.05274 -0.00002 0.00000 0.00003 0.00003 2.05276 R16 2.04904 -0.00005 0.00000 -0.00023 -0.00023 2.04882 A1 2.12999 -0.00026 0.00000 -0.00048 -0.00049 2.12950 A2 2.07299 -0.00018 0.00000 -0.00166 -0.00166 2.07133 A3 2.05471 0.00045 0.00000 0.00339 0.00339 2.05810 A4 2.09594 -0.00008 0.00000 -0.00072 -0.00071 2.09523 A5 1.78419 0.00002 0.00000 0.00057 0.00056 1.78475 A6 2.10441 0.00006 0.00000 0.00201 0.00200 2.10642 A7 1.82312 0.00008 0.00000 -0.00032 -0.00031 1.82281 A8 1.99845 -0.00003 0.00000 -0.00076 -0.00076 1.99769 A9 1.47888 0.00002 0.00000 -0.00136 -0.00135 1.47752 A10 2.09619 0.00001 0.00000 -0.00135 -0.00135 2.09484 A11 1.78492 -0.00005 0.00000 0.00003 0.00002 1.78494 A12 2.10626 -0.00008 0.00000 -0.00029 -0.00029 2.10597 A13 1.82253 0.00005 0.00000 0.00080 0.00081 1.82333 A14 1.99740 0.00003 0.00000 0.00069 0.00068 1.99809 A15 1.47621 0.00012 0.00000 0.00166 0.00166 1.47788 A16 2.12800 0.00022 0.00000 0.00172 0.00172 2.12972 A17 2.05742 0.00003 0.00000 0.00051 0.00051 2.05793 A18 2.07323 -0.00025 0.00000 -0.00191 -0.00191 2.07132 A19 1.58397 0.00015 0.00000 0.00018 0.00019 1.58416 A20 1.58938 0.00023 0.00000 0.00470 0.00471 1.59409 A21 1.90725 -0.00026 0.00000 -0.00260 -0.00263 1.90462 A22 2.00923 0.00005 0.00000 0.00066 0.00066 2.00989 A23 2.09466 0.00000 0.00000 -0.00029 -0.00029 2.09436 A24 2.09615 -0.00008 0.00000 -0.00118 -0.00118 2.09497 A25 1.90092 0.00038 0.00000 0.00291 0.00288 1.90380 A26 1.58424 -0.00009 0.00000 -0.00040 -0.00039 1.58385 A27 1.60037 -0.00028 0.00000 -0.00623 -0.00621 1.59415 A28 2.09430 -0.00007 0.00000 0.00031 0.00031 2.09461 A29 2.09298 0.00009 0.00000 0.00227 0.00227 2.09524 A30 2.01104 -0.00005 0.00000 -0.00120 -0.00121 2.00983 D1 3.01909 -0.00004 0.00000 -0.00325 -0.00325 3.01584 D2 1.01398 -0.00011 0.00000 -0.00291 -0.00291 1.01107 D3 -0.57575 -0.00015 0.00000 -0.00210 -0.00210 -0.57785 D4 0.12375 -0.00013 0.00000 -0.00967 -0.00966 0.11408 D5 -1.88136 -0.00020 0.00000 -0.00933 -0.00932 -1.89068 D6 2.81210 -0.00025 0.00000 -0.00852 -0.00851 2.80358 D7 0.00226 -0.00006 0.00000 -0.00234 -0.00234 -0.00007 D8 -2.90016 -0.00003 0.00000 -0.00362 -0.00362 -2.90378 D9 2.90006 -0.00005 0.00000 0.00334 0.00335 2.90341 D10 -0.00237 -0.00002 0.00000 0.00206 0.00207 -0.00030 D11 -0.87479 -0.00007 0.00000 0.01068 0.01069 -0.86409 D12 -3.00785 -0.00005 0.00000 0.00984 0.00984 -2.99801 D13 1.26361 0.00001 0.00000 0.01124 0.01124 1.27484 D14 -3.07122 -0.00002 0.00000 0.01137 0.01137 -3.05985 D15 1.07890 0.00000 0.00000 0.01052 0.01052 1.08942 D16 -0.93283 0.00006 0.00000 0.01192 0.01192 -0.92091 D17 1.22271 0.00000 0.00000 0.01248 0.01249 1.23520 D18 -0.91035 0.00002 0.00000 0.01164 0.01164 -0.89871 D19 -2.92208 0.00008 0.00000 0.01303 0.01303 -2.90905 D20 -3.01479 -0.00003 0.00000 -0.00172 -0.00172 -3.01652 D21 -0.11446 -0.00002 0.00000 -0.00011 -0.00011 -0.11456 D22 -1.00977 0.00000 0.00000 -0.00138 -0.00137 -1.01115 D23 1.89057 0.00001 0.00000 0.00024 0.00024 1.89081 D24 0.57765 0.00009 0.00000 0.00055 0.00055 0.57820 D25 -2.80519 0.00010 0.00000 0.00216 0.00216 -2.80303 D26 2.98978 -0.00006 0.00000 0.00791 0.00791 2.99770 D27 -1.28378 -0.00001 0.00000 0.00869 0.00869 -1.27509 D28 0.85496 -0.00006 0.00000 0.00877 0.00877 0.86373 D29 -1.09661 -0.00006 0.00000 0.00677 0.00677 -1.08985 D30 0.91301 0.00000 0.00000 0.00754 0.00754 0.92055 D31 3.05175 -0.00006 0.00000 0.00762 0.00762 3.05937 D32 0.89091 0.00000 0.00000 0.00788 0.00788 0.89879 D33 2.90053 0.00006 0.00000 0.00866 0.00866 2.90919 D34 -1.24391 0.00000 0.00000 0.00874 0.00874 -1.23518 D35 0.01150 -0.00012 0.00000 -0.01137 -0.01136 0.00014 D36 1.79817 -0.00001 0.00000 -0.00978 -0.00978 1.78839 D37 -1.79471 -0.00007 0.00000 -0.00663 -0.00662 -1.80134 D38 -1.77923 -0.00013 0.00000 -0.00970 -0.00970 -1.78894 D39 0.00744 -0.00002 0.00000 -0.00812 -0.00812 -0.00068 D40 2.69774 -0.00009 0.00000 -0.00497 -0.00496 2.69278 D41 1.80975 -0.00005 0.00000 -0.00780 -0.00780 1.80195 D42 -2.68676 0.00006 0.00000 -0.00622 -0.00622 -2.69298 D43 0.00354 -0.00001 0.00000 -0.00306 -0.00306 0.00048 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.020774 0.001800 NO RMS Displacement 0.005962 0.001200 NO Predicted change in Energy=-9.139025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529897 1.144966 -0.423273 2 6 0 -1.179042 0.852988 -0.371850 3 6 0 -2.154286 3.556171 -0.374774 4 6 0 -3.007415 2.468650 -0.424747 5 1 0 -3.245024 0.345035 -0.236363 6 1 0 -4.068614 2.627953 -0.239191 7 1 0 -2.557711 4.559331 -0.260048 8 1 0 -0.848571 -0.176183 -0.254220 9 6 0 -1.007389 3.182002 1.550214 10 1 0 -0.332386 4.002684 1.324703 11 1 0 -1.872620 3.447597 2.147140 12 6 0 -0.536677 1.877946 1.552396 13 1 0 0.506925 1.676612 1.328006 14 1 0 -1.033505 1.122437 2.150584 15 1 0 -0.453469 1.506331 -0.842816 16 1 0 -1.178551 3.515468 -0.845318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383006 0.000000 3 C 2.440767 2.873727 0.000000 4 C 1.407184 2.440515 1.383123 0.000000 5 H 1.089143 2.131820 3.394151 2.145155 0.000000 6 H 2.144944 3.393777 2.131812 1.089013 2.426937 7 H 3.418378 3.956034 1.087311 2.144833 4.270042 8 H 2.144963 1.087308 3.955994 3.418308 2.452544 9 C 3.219036 3.024582 2.271773 2.899904 4.030787 10 H 4.006373 3.676371 2.531188 3.545365 4.929380 11 H 3.512996 3.682167 2.539916 2.976692 4.146139 12 C 2.900595 2.272860 3.024414 3.219094 3.589514 13 H 3.545690 2.531867 3.676173 4.006252 4.277554 14 H 2.977320 2.540955 3.681935 3.512967 3.345547 15 H 2.148988 1.084030 2.704382 2.761065 3.083694 16 H 2.761075 2.704251 1.084032 2.148825 3.833116 6 7 8 9 10 6 H 0.000000 7 H 2.452241 0.000000 8 H 4.269903 5.034509 0.000000 9 C 3.588877 2.752741 3.815574 0.000000 10 H 4.277271 2.788075 4.496929 1.086280 0.000000 11 H 3.344963 2.738586 4.466204 1.084198 1.832170 12 C 4.030740 3.815672 2.753285 1.386411 2.146646 13 H 4.929170 4.497108 2.788128 2.146794 2.472865 14 H 4.146020 4.466161 2.739286 2.145445 3.077251 15 H 3.832971 3.753434 1.825761 2.973431 3.308259 16 H 3.083429 1.825999 3.753208 2.424679 2.379572 11 12 13 14 15 11 H 0.000000 12 C 2.145289 0.000000 13 H 3.077272 1.086275 0.000000 14 H 2.471941 1.084187 1.832122 0.000000 15 H 3.836969 2.425296 2.379878 3.073151 0.000000 16 H 3.072644 2.973636 3.308407 3.837064 2.135973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323232 -0.703009 -0.290108 2 6 0 0.448025 -1.436682 0.489919 3 6 0 0.446144 1.437045 0.489786 4 6 0 1.322316 0.704175 -0.290120 5 1 0 1.870925 -1.212646 -1.081647 6 1 0 1.869565 1.214290 -1.081480 7 1 0 0.392739 2.517423 0.379450 8 1 0 0.395085 -2.517085 0.379621 9 6 0 -1.576882 0.692548 -0.227181 10 1 0 -2.075704 1.235392 0.570629 11 1 0 -1.474408 1.235427 -1.160062 12 6 0 -1.576673 -0.693864 -0.227513 13 1 0 -2.074714 -1.237473 0.570257 14 1 0 -1.473608 -1.236515 -1.160449 15 1 0 0.127082 -1.068033 1.457501 16 1 0 0.126071 1.067940 1.457485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405772 3.4575085 2.2555059 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9752183878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000198 -0.000100 -0.004882 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896175 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006054 0.000033946 -0.000003045 2 6 0.000098675 -0.000083374 0.000106617 3 6 -0.000038881 -0.000020577 0.000047774 4 6 0.000054966 -0.000004048 -0.000045788 5 1 0.000029821 0.000025207 -0.000018728 6 1 -0.000045396 0.000024732 0.000007307 7 1 -0.000003875 -0.000002796 0.000004329 8 1 -0.000043333 -0.000019818 -0.000010985 9 6 0.000123095 -0.000337988 0.000006414 10 1 0.000023441 -0.000020691 0.000010597 11 1 0.000001061 0.000000508 -0.000003551 12 6 -0.000130907 0.000331527 -0.000079877 13 1 0.000010481 0.000047663 0.000014764 14 1 -0.000021041 0.000000475 -0.000009827 15 1 -0.000040144 0.000027302 -0.000014157 16 1 -0.000011908 -0.000002069 -0.000011843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337988 RMS 0.000081084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369218 RMS 0.000043719 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 17 18 19 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03607 0.00138 0.00679 0.01057 0.01167 Eigenvalues --- 0.01695 0.01814 0.02543 0.02859 0.03159 Eigenvalues --- 0.03422 0.03814 0.04040 0.04299 0.04627 Eigenvalues --- 0.04848 0.05092 0.05467 0.05874 0.06212 Eigenvalues --- 0.07543 0.08224 0.09739 0.11625 0.12005 Eigenvalues --- 0.12075 0.17524 0.17930 0.28081 0.28724 Eigenvalues --- 0.28820 0.28929 0.28949 0.29514 0.33707 Eigenvalues --- 0.34667 0.38755 0.38951 0.39906 0.40039 Eigenvalues --- 0.40884 0.83458 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D42 D3 1 -0.59221 -0.58187 -0.18925 0.18313 -0.17936 D24 D6 D25 A9 D41 1 0.16936 -0.15799 0.13914 0.10901 0.10101 RFO step: Lambda0=2.116731200D-10 Lambda=-6.33149364D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099992 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 0.00001 0.00000 0.00024 0.00024 2.61374 R2 2.65919 -0.00001 0.00000 -0.00001 -0.00001 2.65918 R3 2.05818 -0.00004 0.00000 -0.00015 -0.00015 2.05803 R4 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05470 R5 4.29508 -0.00003 0.00000 -0.00051 -0.00051 4.29457 R6 2.04852 0.00000 0.00000 -0.00001 -0.00001 2.04851 R7 2.61372 -0.00004 0.00000 -0.00018 -0.00018 2.61354 R8 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R9 4.29303 0.00000 0.00000 0.00059 0.00059 4.29362 R10 2.04852 -0.00001 0.00000 0.00000 0.00000 2.04853 R11 2.05794 0.00005 0.00000 0.00022 0.00022 2.05816 R12 2.05277 0.00000 0.00000 -0.00002 -0.00002 2.05275 R13 2.04884 0.00000 0.00000 -0.00001 -0.00001 2.04882 R14 2.61994 -0.00037 0.00000 -0.00056 -0.00056 2.61938 R15 2.05276 0.00000 0.00000 0.00001 0.00001 2.05277 R16 2.04882 0.00000 0.00000 0.00002 0.00002 2.04883 A1 2.12950 0.00001 0.00000 0.00050 0.00050 2.12999 A2 2.07133 -0.00001 0.00000 -0.00018 -0.00018 2.07115 A3 2.05810 0.00000 0.00000 -0.00033 -0.00033 2.05777 A4 2.09523 -0.00001 0.00000 -0.00048 -0.00048 2.09475 A5 1.78475 -0.00003 0.00000 0.00021 0.00021 1.78496 A6 2.10642 -0.00003 0.00000 -0.00084 -0.00084 2.10558 A7 1.82281 0.00005 0.00000 0.00088 0.00088 1.82369 A8 1.99769 0.00003 0.00000 0.00082 0.00082 1.99851 A9 1.47752 0.00000 0.00000 0.00008 0.00008 1.47760 A10 2.09484 0.00000 0.00000 0.00022 0.00022 2.09506 A11 1.78494 0.00000 0.00000 -0.00023 -0.00023 1.78471 A12 2.10597 -0.00001 0.00000 -0.00009 -0.00009 2.10587 A13 1.82333 0.00001 0.00000 -0.00001 -0.00001 1.82333 A14 1.99809 0.00000 0.00000 0.00002 0.00002 1.99811 A15 1.47788 0.00000 0.00000 -0.00015 -0.00015 1.47773 A16 2.12972 -0.00002 0.00000 0.00002 0.00002 2.12974 A17 2.05793 0.00002 0.00000 0.00011 0.00011 2.05805 A18 2.07132 -0.00001 0.00000 -0.00011 -0.00011 2.07121 A19 1.58416 0.00002 0.00000 -0.00031 -0.00031 1.58385 A20 1.59409 -0.00002 0.00000 -0.00007 -0.00007 1.59402 A21 1.90462 0.00002 0.00000 -0.00015 -0.00015 1.90446 A22 2.00989 0.00001 0.00000 0.00005 0.00005 2.00993 A23 2.09436 -0.00002 0.00000 0.00004 0.00004 2.09440 A24 2.09497 0.00001 0.00000 0.00015 0.00015 2.09512 A25 1.90380 0.00006 0.00000 0.00057 0.00057 1.90437 A26 1.58385 0.00000 0.00000 0.00068 0.00068 1.58453 A27 1.59415 -0.00003 0.00000 -0.00108 -0.00108 1.59307 A28 2.09461 -0.00003 0.00000 -0.00024 -0.00024 2.09438 A29 2.09524 -0.00001 0.00000 0.00011 0.00011 2.09536 A30 2.00983 0.00002 0.00000 0.00004 0.00004 2.00987 D1 3.01584 0.00000 0.00000 0.00038 0.00038 3.01622 D2 1.01107 -0.00004 0.00000 -0.00065 -0.00065 1.01042 D3 -0.57785 -0.00002 0.00000 -0.00067 -0.00067 -0.57853 D4 0.11408 0.00001 0.00000 0.00051 0.00051 0.11459 D5 -1.89068 -0.00003 0.00000 -0.00052 -0.00052 -1.89120 D6 2.80358 -0.00001 0.00000 -0.00054 -0.00054 2.80304 D7 -0.00007 0.00000 0.00000 -0.00018 -0.00018 -0.00025 D8 -2.90378 0.00002 0.00000 -0.00029 -0.00029 -2.90407 D9 2.90341 -0.00001 0.00000 -0.00029 -0.00029 2.90313 D10 -0.00030 0.00001 0.00000 -0.00039 -0.00039 -0.00069 D11 -0.86409 0.00002 0.00000 0.00232 0.00232 -0.86177 D12 -2.99801 0.00003 0.00000 0.00216 0.00216 -2.99585 D13 1.27484 0.00001 0.00000 0.00212 0.00212 1.27697 D14 -3.05985 0.00001 0.00000 0.00236 0.00236 -3.05749 D15 1.08942 0.00003 0.00000 0.00220 0.00220 1.09162 D16 -0.92091 0.00001 0.00000 0.00217 0.00217 -0.91875 D17 1.23520 -0.00002 0.00000 0.00148 0.00148 1.23668 D18 -0.89871 0.00000 0.00000 0.00132 0.00132 -0.89739 D19 -2.90905 -0.00002 0.00000 0.00129 0.00129 -2.90776 D20 -3.01652 0.00002 0.00000 0.00031 0.00031 -3.01621 D21 -0.11456 0.00000 0.00000 0.00044 0.00044 -0.11412 D22 -1.01115 0.00003 0.00000 0.00024 0.00024 -1.01091 D23 1.89081 0.00002 0.00000 0.00038 0.00038 1.89119 D24 0.57820 0.00002 0.00000 -0.00009 -0.00009 0.57811 D25 -2.80303 0.00001 0.00000 0.00005 0.00005 -2.80298 D26 2.99770 -0.00001 0.00000 0.00133 0.00133 2.99903 D27 -1.27509 0.00000 0.00000 0.00137 0.00137 -1.27372 D28 0.86373 0.00000 0.00000 0.00146 0.00146 0.86519 D29 -1.08985 -0.00001 0.00000 0.00147 0.00147 -1.08838 D30 0.92055 0.00000 0.00000 0.00151 0.00151 0.92206 D31 3.05937 0.00001 0.00000 0.00160 0.00160 3.06097 D32 0.89879 -0.00001 0.00000 0.00146 0.00146 0.90025 D33 2.90919 0.00000 0.00000 0.00149 0.00149 2.91069 D34 -1.23518 0.00001 0.00000 0.00159 0.00159 -1.23359 D35 0.00014 0.00001 0.00000 -0.00194 -0.00194 -0.00181 D36 1.78839 0.00003 0.00000 -0.00082 -0.00082 1.78757 D37 -1.80134 0.00001 0.00000 -0.00103 -0.00103 -1.80237 D38 -1.78894 -0.00002 0.00000 -0.00147 -0.00147 -1.79041 D39 -0.00068 0.00001 0.00000 -0.00035 -0.00035 -0.00103 D40 2.69278 -0.00001 0.00000 -0.00056 -0.00056 2.69222 D41 1.80195 0.00000 0.00000 -0.00206 -0.00206 1.79988 D42 -2.69298 0.00002 0.00000 -0.00094 -0.00094 -2.69393 D43 0.00048 0.00000 0.00000 -0.00115 -0.00115 -0.00067 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003480 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-3.164627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529902 1.145205 -0.423052 2 6 0 -1.179118 0.852379 -0.371201 3 6 0 -2.154099 3.556313 -0.374952 4 6 0 -3.007257 2.468943 -0.425036 5 1 0 -3.245370 0.345726 -0.235975 6 1 0 -4.068634 2.628546 -0.240065 7 1 0 -2.557231 4.559602 -0.260350 8 1 0 -0.849811 -0.177156 -0.253554 9 6 0 -1.007809 3.181714 1.550681 10 1 0 -0.333605 4.003234 1.325888 11 1 0 -1.873673 3.446042 2.147237 12 6 0 -0.535948 1.878387 1.551895 13 1 0 0.507845 1.678454 1.327106 14 1 0 -1.031723 1.121960 2.149813 15 1 0 -0.453745 1.505360 -0.842962 16 1 0 -1.178151 3.515279 -0.845030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383131 0.000000 3 C 2.440693 2.874345 0.000000 4 C 1.407179 2.440957 1.383026 0.000000 5 H 1.089064 2.131755 3.393826 2.144876 0.000000 6 H 2.145106 3.394299 2.131757 1.089132 2.426736 7 H 3.418380 3.956638 1.087308 2.144878 4.269763 8 H 2.144778 1.087302 3.956601 3.418452 2.452023 9 C 3.218657 3.024694 2.272084 2.899878 4.030092 10 H 4.006350 3.677348 2.531164 3.545165 4.929011 11 H 3.511535 3.681307 2.540125 2.975958 4.144058 12 C 2.900660 2.272589 3.024333 3.219377 3.589777 13 H 3.546169 2.532289 3.675500 4.006347 4.278552 14 H 2.977368 2.539667 3.682423 3.513822 3.345856 15 H 2.148596 1.084024 2.704929 2.761083 3.083238 16 H 2.760896 2.704728 1.084034 2.148684 3.832807 6 7 8 9 10 6 H 0.000000 7 H 2.452290 0.000000 8 H 4.270007 5.035097 0.000000 9 C 3.589068 2.753019 3.816049 0.000000 10 H 4.276963 2.787508 4.498529 1.086268 0.000000 11 H 3.344453 2.739296 4.465384 1.084190 1.832180 12 C 4.031592 3.815590 2.753800 1.386115 2.146391 13 H 4.929793 4.496189 2.790162 2.146388 2.472376 14 H 4.147788 4.466928 2.738059 2.145255 3.077006 15 H 3.833073 3.753995 1.826234 2.974335 3.310244 16 H 3.083370 1.826012 3.753895 2.424812 2.379967 11 12 13 14 15 11 H 0.000000 12 C 2.145107 0.000000 13 H 3.077111 1.086281 0.000000 14 H 2.471891 1.084196 1.832158 0.000000 15 H 3.837151 2.425128 2.379876 3.072093 0.000000 16 H 3.072817 2.972725 3.306763 3.836471 2.136479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322761 -0.703457 -0.290139 2 6 0 0.447101 -1.437440 0.489311 3 6 0 0.446880 1.436905 0.490030 4 6 0 1.322784 0.703722 -0.289710 5 1 0 1.870243 -1.212854 -1.081870 6 1 0 1.870785 1.213881 -1.080685 7 1 0 0.393880 2.517329 0.379968 8 1 0 0.394486 -2.517768 0.378185 9 6 0 -1.576418 0.693202 -0.227982 10 1 0 -2.075174 1.237383 0.568942 11 1 0 -1.472629 1.235024 -1.161323 12 6 0 -1.577186 -0.692912 -0.226651 13 1 0 -2.075733 -1.234992 0.571852 14 1 0 -1.474641 -1.236865 -1.158896 15 1 0 0.127070 -1.068870 1.457219 16 1 0 0.126182 1.067609 1.457451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402938 3.4577171 2.2552984 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9757698827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000021 0.000258 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896419 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046769 -0.000025527 0.000016792 2 6 -0.000118360 0.000054029 -0.000012951 3 6 0.000028240 0.000017228 0.000023367 4 6 -0.000022880 -0.000006212 -0.000026832 5 1 -0.000008545 -0.000026023 -0.000012136 6 1 0.000030353 -0.000009089 0.000006451 7 1 -0.000013204 -0.000005556 -0.000002314 8 1 0.000020251 0.000010720 0.000004764 9 6 0.000044718 -0.000119848 -0.000005558 10 1 0.000020758 -0.000009359 0.000004724 11 1 0.000002301 0.000005506 0.000005648 12 6 -0.000057083 0.000092877 -0.000016764 13 1 0.000007003 0.000022954 0.000009782 14 1 -0.000004732 0.000014327 0.000001519 15 1 0.000029143 -0.000021967 0.000006824 16 1 -0.000004733 0.000005940 -0.000003315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119848 RMS 0.000034568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138672 RMS 0.000019255 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 17 18 19 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03584 0.00097 0.00685 0.01091 0.01157 Eigenvalues --- 0.01689 0.01835 0.02538 0.02830 0.03187 Eigenvalues --- 0.03421 0.03858 0.04054 0.04254 0.04722 Eigenvalues --- 0.04878 0.05088 0.05514 0.05875 0.06216 Eigenvalues --- 0.07551 0.08224 0.09733 0.11630 0.11939 Eigenvalues --- 0.12096 0.17549 0.17924 0.28083 0.28762 Eigenvalues --- 0.28823 0.28929 0.28959 0.29513 0.33733 Eigenvalues --- 0.34688 0.38756 0.38951 0.39907 0.40040 Eigenvalues --- 0.40915 0.83415 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D42 D3 1 -0.59317 -0.57783 -0.18933 0.18487 -0.17896 D24 D6 D25 A9 D41 1 0.16969 -0.15746 0.14074 0.11134 0.10510 RFO step: Lambda0=1.066710848D-09 Lambda=-1.59103551D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027414 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00007 0.00000 -0.00029 -0.00029 2.61345 R2 2.65918 0.00000 0.00000 0.00001 0.00001 2.65919 R3 2.05803 0.00002 0.00000 0.00009 0.00009 2.05812 R4 2.05470 0.00000 0.00000 0.00001 0.00001 2.05472 R5 4.29457 0.00000 0.00000 0.00028 0.00028 4.29485 R6 2.04851 0.00000 0.00000 0.00002 0.00002 2.04853 R7 2.61354 0.00002 0.00000 0.00010 0.00010 2.61364 R8 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R9 4.29362 0.00000 0.00000 -0.00026 -0.00026 4.29335 R10 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R11 2.05816 -0.00003 0.00000 -0.00012 -0.00012 2.05804 R12 2.05275 0.00001 0.00000 0.00002 0.00002 2.05277 R13 2.04882 0.00000 0.00000 0.00001 0.00001 2.04884 R14 2.61938 -0.00014 0.00000 -0.00014 -0.00014 2.61923 R15 2.05277 0.00000 0.00000 0.00002 0.00002 2.05279 R16 2.04883 -0.00001 0.00000 -0.00002 -0.00002 2.04882 A1 2.12999 -0.00003 0.00000 -0.00014 -0.00014 2.12985 A2 2.07115 0.00000 0.00000 0.00003 0.00003 2.07118 A3 2.05777 0.00002 0.00000 0.00016 0.00016 2.05792 A4 2.09475 -0.00001 0.00000 0.00010 0.00010 2.09484 A5 1.78496 0.00002 0.00000 0.00027 0.00027 1.78523 A6 2.10558 0.00003 0.00000 0.00057 0.00057 2.10615 A7 1.82369 -0.00001 0.00000 -0.00038 -0.00038 1.82331 A8 1.99851 -0.00002 0.00000 -0.00049 -0.00049 1.99801 A9 1.47760 -0.00002 0.00000 -0.00032 -0.00032 1.47728 A10 2.09506 0.00000 0.00000 -0.00023 -0.00023 2.09483 A11 1.78471 0.00000 0.00000 0.00017 0.00017 1.78488 A12 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A13 1.82333 0.00001 0.00000 0.00014 0.00014 1.82347 A14 1.99811 0.00000 0.00000 0.00007 0.00007 1.99817 A15 1.47773 0.00000 0.00000 0.00008 0.00008 1.47781 A16 2.12974 0.00000 0.00000 0.00011 0.00011 2.12985 A17 2.05805 0.00000 0.00000 -0.00014 -0.00014 2.05791 A18 2.07121 0.00000 0.00000 -0.00005 -0.00005 2.07117 A19 1.58385 0.00001 0.00000 0.00008 0.00008 1.58393 A20 1.59402 0.00000 0.00000 0.00004 0.00004 1.59406 A21 1.90446 0.00000 0.00000 -0.00001 -0.00001 1.90445 A22 2.00993 0.00000 0.00000 -0.00001 -0.00001 2.00992 A23 2.09440 -0.00001 0.00000 -0.00011 -0.00011 2.09429 A24 2.09512 0.00000 0.00000 0.00007 0.00007 2.09519 A25 1.90437 0.00001 0.00000 0.00001 0.00001 1.90438 A26 1.58453 0.00001 0.00000 0.00019 0.00019 1.58472 A27 1.59307 -0.00001 0.00000 0.00001 0.00001 1.59309 A28 2.09438 -0.00002 0.00000 -0.00022 -0.00022 2.09416 A29 2.09536 0.00000 0.00000 0.00003 0.00003 2.09539 A30 2.00987 0.00001 0.00000 0.00011 0.00011 2.00997 D1 3.01622 -0.00001 0.00000 -0.00048 -0.00048 3.01573 D2 1.01042 -0.00001 0.00000 -0.00025 -0.00025 1.01017 D3 -0.57853 -0.00001 0.00000 -0.00016 -0.00016 -0.57868 D4 0.11459 -0.00001 0.00000 -0.00072 -0.00072 0.11387 D5 -1.89120 -0.00001 0.00000 -0.00049 -0.00049 -1.89169 D6 2.80304 -0.00001 0.00000 -0.00040 -0.00040 2.80264 D7 -0.00025 0.00000 0.00000 -0.00006 -0.00006 -0.00031 D8 -2.90407 0.00001 0.00000 0.00030 0.00030 -2.90377 D9 2.90313 0.00000 0.00000 0.00016 0.00016 2.90329 D10 -0.00069 0.00001 0.00000 0.00052 0.00052 -0.00017 D11 -0.86177 -0.00002 0.00000 0.00033 0.00033 -0.86144 D12 -2.99585 0.00000 0.00000 0.00049 0.00049 -2.99536 D13 1.27697 -0.00002 0.00000 0.00038 0.00038 1.27735 D14 -3.05749 -0.00002 0.00000 0.00027 0.00027 -3.05722 D15 1.09162 0.00000 0.00000 0.00042 0.00042 1.09204 D16 -0.91875 -0.00001 0.00000 0.00031 0.00031 -0.91844 D17 1.23668 0.00001 0.00000 0.00086 0.00086 1.23754 D18 -0.89739 0.00002 0.00000 0.00102 0.00102 -0.89638 D19 -2.90776 0.00001 0.00000 0.00090 0.00090 -2.90685 D20 -3.01621 0.00000 0.00000 -0.00008 -0.00008 -3.01629 D21 -0.11412 -0.00001 0.00000 -0.00045 -0.00045 -0.11456 D22 -1.01091 0.00001 0.00000 0.00011 0.00011 -1.01079 D23 1.89119 0.00000 0.00000 -0.00026 -0.00026 1.89093 D24 0.57811 0.00001 0.00000 0.00031 0.00031 0.57842 D25 -2.80298 0.00000 0.00000 -0.00006 -0.00006 -2.80304 D26 2.99903 -0.00001 0.00000 0.00000 0.00000 2.99903 D27 -1.27372 -0.00001 0.00000 -0.00001 -0.00001 -1.27373 D28 0.86519 0.00000 0.00000 0.00008 0.00008 0.86527 D29 -1.08838 -0.00001 0.00000 -0.00012 -0.00012 -1.08849 D30 0.92206 -0.00001 0.00000 -0.00012 -0.00012 0.92194 D31 3.06097 0.00000 0.00000 -0.00003 -0.00003 3.06094 D32 0.90025 -0.00001 0.00000 -0.00003 -0.00003 0.90022 D33 2.91069 0.00000 0.00000 -0.00003 -0.00003 2.91065 D34 -1.23359 0.00000 0.00000 0.00006 0.00006 -1.23353 D35 -0.00181 -0.00001 0.00000 -0.00034 -0.00034 -0.00215 D36 1.78757 0.00001 0.00000 -0.00020 -0.00020 1.78736 D37 -1.80237 -0.00001 0.00000 -0.00038 -0.00038 -1.80275 D38 -1.79041 -0.00001 0.00000 -0.00037 -0.00037 -1.79078 D39 -0.00103 0.00000 0.00000 -0.00024 -0.00024 -0.00127 D40 2.69222 -0.00001 0.00000 -0.00041 -0.00041 2.69181 D41 1.79988 0.00000 0.00000 -0.00026 -0.00026 1.79962 D42 -2.69393 0.00001 0.00000 -0.00013 -0.00013 -2.69405 D43 -0.00067 0.00000 0.00000 -0.00030 -0.00030 -0.00097 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-7.902059D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2726 -DE/DX = 0.0 ! ! R6 R(2,15) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.383 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2721 -DE/DX = 0.0 ! ! R10 R(3,16) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0842 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3861 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0396 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6681 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9014 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0201 -DE/DX = 0.0 ! ! A5 A(1,2,12) 102.2709 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.6409 -DE/DX = 0.0 ! ! A7 A(8,2,12) 104.4899 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.5061 -DE/DX = 0.0 ! ! A9 A(12,2,15) 84.6603 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.038 -DE/DX = 0.0 ! ! A11 A(4,3,9) 102.2564 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.6576 -DE/DX = 0.0 ! ! A13 A(7,3,9) 104.4689 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.4832 -DE/DX = 0.0 ! ! A15 A(9,3,16) 84.6677 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0251 -DE/DX = 0.0 ! ! A17 A(1,4,6) 117.9173 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6719 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.7481 -DE/DX = 0.0 ! ! A20 A(3,9,11) 91.3306 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.1178 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.1607 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0003 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0415 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.1123 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.7871 -DE/DX = 0.0 ! ! A27 A(2,12,14) 91.2764 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9989 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0551 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.157 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 172.8165 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.8929 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -33.1471 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 6.5657 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -108.3579 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 160.6022 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0145 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.391 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.3368 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0397 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -49.376 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -171.6496 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 73.1649 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.1812 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5452 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.6403 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 70.8568 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -51.4167 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -166.6023 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -172.8161 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) -6.5384 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -57.9206 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 108.3571 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 33.1233 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -160.599 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 171.8317 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -72.9789 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 49.5717 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.3593 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.8301 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.3807 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 51.5805 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 166.77 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -70.6794 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.1037 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.42 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.2681 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.5828 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0592 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.2528 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1258 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.3506 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529902 1.145205 -0.423052 2 6 0 -1.179118 0.852379 -0.371201 3 6 0 -2.154099 3.556313 -0.374952 4 6 0 -3.007257 2.468943 -0.425036 5 1 0 -3.245370 0.345726 -0.235975 6 1 0 -4.068634 2.628546 -0.240065 7 1 0 -2.557231 4.559602 -0.260350 8 1 0 -0.849811 -0.177156 -0.253554 9 6 0 -1.007809 3.181714 1.550681 10 1 0 -0.333605 4.003234 1.325888 11 1 0 -1.873673 3.446042 2.147237 12 6 0 -0.535948 1.878387 1.551895 13 1 0 0.507845 1.678454 1.327106 14 1 0 -1.031723 1.121960 2.149813 15 1 0 -0.453745 1.505360 -0.842962 16 1 0 -1.178151 3.515279 -0.845030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383131 0.000000 3 C 2.440693 2.874345 0.000000 4 C 1.407179 2.440957 1.383026 0.000000 5 H 1.089064 2.131755 3.393826 2.144876 0.000000 6 H 2.145106 3.394299 2.131757 1.089132 2.426736 7 H 3.418380 3.956638 1.087308 2.144878 4.269763 8 H 2.144778 1.087302 3.956601 3.418452 2.452023 9 C 3.218657 3.024694 2.272084 2.899878 4.030092 10 H 4.006350 3.677348 2.531164 3.545165 4.929011 11 H 3.511535 3.681307 2.540125 2.975958 4.144058 12 C 2.900660 2.272589 3.024333 3.219377 3.589777 13 H 3.546169 2.532289 3.675500 4.006347 4.278552 14 H 2.977368 2.539667 3.682423 3.513822 3.345856 15 H 2.148596 1.084024 2.704929 2.761083 3.083238 16 H 2.760896 2.704728 1.084034 2.148684 3.832807 6 7 8 9 10 6 H 0.000000 7 H 2.452290 0.000000 8 H 4.270007 5.035097 0.000000 9 C 3.589068 2.753019 3.816049 0.000000 10 H 4.276963 2.787508 4.498529 1.086268 0.000000 11 H 3.344453 2.739296 4.465384 1.084190 1.832180 12 C 4.031592 3.815590 2.753800 1.386115 2.146391 13 H 4.929793 4.496189 2.790162 2.146388 2.472376 14 H 4.147788 4.466928 2.738059 2.145255 3.077006 15 H 3.833073 3.753995 1.826234 2.974335 3.310244 16 H 3.083370 1.826012 3.753895 2.424812 2.379967 11 12 13 14 15 11 H 0.000000 12 C 2.145107 0.000000 13 H 3.077111 1.086281 0.000000 14 H 2.471891 1.084196 1.832158 0.000000 15 H 3.837151 2.425128 2.379876 3.072093 0.000000 16 H 3.072817 2.972725 3.306763 3.836471 2.136479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322761 -0.703457 -0.290139 2 6 0 0.447101 -1.437440 0.489311 3 6 0 0.446880 1.436905 0.490030 4 6 0 1.322784 0.703722 -0.289710 5 1 0 1.870243 -1.212854 -1.081870 6 1 0 1.870785 1.213881 -1.080685 7 1 0 0.393880 2.517329 0.379968 8 1 0 0.394486 -2.517768 0.378185 9 6 0 -1.576418 0.693202 -0.227982 10 1 0 -2.075174 1.237383 0.568942 11 1 0 -1.472629 1.235024 -1.161323 12 6 0 -1.577186 -0.692912 -0.226651 13 1 0 -2.075733 -1.234992 0.571852 14 1 0 -1.474641 -1.236865 -1.158896 15 1 0 0.127070 -1.068870 1.457219 16 1 0 0.126182 1.067609 1.457451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402938 3.4577171 2.2552984 ********************************************************************** 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 -- -10.18531 -10.18529 -10.18100 -10.18041 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73930 -0.71079 -0.61715 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40126 -0.39989 -0.36126 -0.35004 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00862 0.01958 0.09611 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14391 0.14672 0.15216 0.17257 0.20354 Alpha virt. eigenvalues -- 0.20552 0.23971 0.25000 0.29348 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43178 0.46603 0.50498 0.52394 Alpha virt. eigenvalues -- 0.55563 0.57715 0.58425 0.61579 0.62706 Alpha virt. eigenvalues -- 0.64309 0.65785 0.67236 0.67542 0.73021 Alpha virt. eigenvalues -- 0.74527 0.82098 0.85454 0.86440 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88480 0.89382 0.93855 0.95405 Alpha virt. eigenvalues -- 0.96129 0.98965 1.00756 1.05959 1.07030 Alpha virt. eigenvalues -- 1.11169 1.16088 1.23214 1.28852 1.38663 Alpha virt. eigenvalues -- 1.39797 1.49550 1.52971 1.60927 1.61227 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82981 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96064 1.97570 1.99290 2.03555 2.05346 Alpha virt. eigenvalues -- 2.09017 2.13049 2.19528 2.19768 2.25198 Alpha virt. eigenvalues -- 2.27785 2.27833 2.43181 2.52849 2.57662 Alpha virt. eigenvalues -- 2.60458 2.60923 2.67137 2.70059 2.87018 Alpha virt. eigenvalues -- 3.04997 4.12010 4.22889 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43251 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789115 0.564542 -0.043051 0.546396 0.369499 -0.045290 2 C 0.564542 5.097624 -0.030613 -0.043036 -0.059613 0.006652 3 C -0.043051 -0.030613 5.097607 0.564548 0.006656 -0.059616 4 C 0.546396 -0.043036 0.564548 4.789049 -0.045307 0.369502 5 H 0.369499 -0.059613 0.006656 -0.045307 0.617469 -0.008006 6 H -0.045290 0.006652 -0.059616 0.369502 -0.008006 0.617439 7 H 0.005469 0.000390 0.362268 -0.026899 -0.000159 -0.007308 8 H -0.026904 0.362287 0.000390 0.005466 -0.007311 -0.000159 9 C -0.022227 -0.014170 0.090620 -0.013611 -0.000100 0.000599 10 H 0.000524 0.000870 -0.008641 0.000307 0.000006 -0.000044 11 H 0.000450 0.000598 -0.007007 -0.002507 -0.000006 0.000401 12 C -0.013591 0.090557 -0.014190 -0.022197 0.000602 -0.000100 13 H 0.000310 -0.008609 0.000864 0.000522 -0.000044 0.000006 14 H -0.002516 -0.006997 0.000602 0.000447 0.000398 -0.000006 15 H -0.029621 0.370647 0.005836 -0.013396 0.005452 -0.000012 16 H -0.013398 0.005834 0.370665 -0.029612 -0.000012 0.005451 7 8 9 10 11 12 1 C 0.005469 -0.026904 -0.022227 0.000524 0.000450 -0.013591 2 C 0.000390 0.362287 -0.014170 0.000870 0.000598 0.090557 3 C 0.362268 0.000390 0.090620 -0.008641 -0.007007 -0.014190 4 C -0.026899 0.005466 -0.013611 0.000307 -0.002507 -0.022197 5 H -0.000159 -0.007311 -0.000100 0.000006 -0.000006 0.000602 6 H -0.007308 -0.000159 0.000599 -0.000044 0.000401 -0.000100 7 H 0.573349 -0.000007 -0.004599 0.000386 -0.000779 0.000938 8 H -0.000007 0.573311 0.000936 -0.000025 -0.000023 -0.004592 9 C -0.004599 0.000936 5.022984 0.376822 0.382159 0.570306 10 H 0.000386 -0.000025 0.376822 0.570570 -0.042361 -0.038159 11 H -0.000779 -0.000023 0.382159 -0.042361 0.553340 -0.034301 12 C 0.000938 -0.004592 0.570306 -0.038159 -0.034301 5.023001 13 H -0.000025 0.000387 -0.038171 -0.008108 0.004826 0.376820 14 H -0.000024 -0.000780 -0.034293 0.004822 -0.007936 0.382182 15 H -0.000092 -0.043149 -0.006322 0.000430 0.000000 -0.013414 16 H -0.043176 -0.000092 -0.013441 -0.002769 0.000920 -0.006342 13 14 15 16 1 C 0.000310 -0.002516 -0.029621 -0.013398 2 C -0.008609 -0.006997 0.370647 0.005834 3 C 0.000864 0.000602 0.005836 0.370665 4 C 0.000522 0.000447 -0.013396 -0.029612 5 H -0.000044 0.000398 0.005452 -0.000012 6 H 0.000006 -0.000006 -0.000012 0.005451 7 H -0.000025 -0.000024 -0.000092 -0.043176 8 H 0.000387 -0.000780 -0.043149 -0.000092 9 C -0.038171 -0.034293 -0.006322 -0.013441 10 H -0.008108 0.004822 0.000430 -0.002769 11 H 0.004826 -0.007936 0.000000 0.000920 12 C 0.376820 0.382182 -0.013414 -0.006342 13 H 0.570623 -0.042371 -0.002760 0.000436 14 H -0.042371 0.553295 0.000914 -0.000001 15 H -0.002760 0.000914 0.564537 0.005137 16 H 0.000436 -0.000001 0.005137 0.564567 Mulliken charges: 1 1 C -0.079707 2 C -0.336963 3 C -0.336939 4 C -0.079672 5 H 0.120476 6 H 0.120491 7 H 0.140267 8 H 0.140264 9 C -0.297493 10 H 0.145370 11 H 0.152226 12 C -0.297520 13 H 0.145295 14 H 0.152261 15 H 0.155812 16 H 0.155832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040769 2 C -0.040887 3 C -0.040840 4 C 0.040819 9 C 0.000103 12 C 0.000036 Electronic spatial extent (au): = 615.2008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3938 Y= 0.0009 Z= 0.0066 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6403 YY= -35.6268 ZZ= -36.6992 XY= 0.0007 XZ= -2.5893 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9849 YY= 2.0287 ZZ= 0.9563 XY= 0.0007 XZ= -2.5893 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6453 YYY= 0.0015 ZZZ= 0.1706 XYY= -1.1169 XXY= 0.0058 XXZ= -1.8792 XZZ= -1.1853 YZZ= -0.0017 YYZ= -1.1625 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2375 YYYY= -313.5853 ZZZZ= -102.6046 XXXY= 0.0086 XXXZ= -16.8124 YYYX= -0.0022 YYYZ= 0.0197 ZZZX= -2.7285 ZZZY= -0.0053 XXYY= -122.2904 XXZZ= -82.8229 YYZZ= -71.9648 XXYZ= 0.0024 YYXZ= -4.1439 ZZXY= 0.0019 N-N= 2.239757698827D+02 E-N=-9.900754780183D+02 KE= 2.321590052058D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C6H10|FV611|21-Mar- 2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||Diels Alder Transition State Optimisation (Hessian)||0,1|C,-2.52990 20431,1.1452050839,-0.4230523927|C,-1.1791182546,0.8523792601,-0.37120 06962|C,-2.1540987769,3.5563126965,-0.3749522274|C,-3.0072572883,2.468 9429328,-0.4250357915|H,-3.245370327,0.3457260584,-0.2359746799|H,-4.0 686337326,2.6285463097,-0.2400648409|H,-2.5572305104,4.5596019033,-0.2 603496935|H,-0.8498113111,-0.1771555499,-0.2535540497|C,-1.0078090017, 3.1817135826,1.55068055|H,-0.3336054826,4.0032340469,1.3258877054|H,-1 .8736725307,3.4460422224,2.1472370402|C,-0.5359475336,1.8783870904,1.5 518954956|H,0.5078448465,1.6784537384,1.3271057288|H,-1.0317232991,1.1 219596001,2.1498132218|H,-0.4537452595,1.5053603421,-0.8429618364|H,-1 .1781511554,3.5152792724,-0.8450299836||Version=EM64W-G09RevD.01|State =1-A|HF=-234.5438964|RMSD=9.662e-009|RMSF=3.457e-005|Dipole=0.1060715, 0.0387659,0.1060808|Quadrupole=1.1722587,1.4634823,-2.635741,-0.122656 1,-1.4282019,-0.5217353|PG=C01 [X(C6H10)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 7 minutes 34.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 09:04:46 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=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\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" --------------------------------------------------- Diels Alder Transition State Optimisation (Hessian) --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5299020431,1.1452050839,-0.4230523927 C,0,-1.1791182546,0.8523792601,-0.3712006962 C,0,-2.1540987769,3.5563126965,-0.3749522274 C,0,-3.0072572883,2.4689429328,-0.4250357915 H,0,-3.245370327,0.3457260584,-0.2359746799 H,0,-4.0686337326,2.6285463097,-0.2400648409 H,0,-2.5572305104,4.5596019033,-0.2603496935 H,0,-0.8498113111,-0.1771555499,-0.2535540497 C,0,-1.0078090017,3.1817135826,1.55068055 H,0,-0.3336054826,4.0032340469,1.3258877054 H,0,-1.8736725307,3.4460422224,2.1472370402 C,0,-0.5359475336,1.8783870904,1.5518954956 H,0,0.5078448465,1.6784537384,1.3271057288 H,0,-1.0317232991,1.1219596001,2.1498132218 H,0,-0.4537452595,1.5053603421,-0.8429618364 H,0,-1.1781511554,3.5152792724,-0.8450299836 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2726 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.383 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2721 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0396 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6681 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9014 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0201 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 102.2709 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 120.6409 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 104.4899 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 114.5061 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 84.6603 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.038 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 102.2564 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.6576 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 104.4689 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 114.4832 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 84.6677 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 122.0251 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 117.9173 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.6719 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 90.7481 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 91.3306 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.1178 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.1607 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0003 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.0415 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.1123 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 90.7871 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 91.2764 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9989 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0551 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.157 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 172.8165 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 57.8929 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -33.1471 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 6.5657 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -108.3579 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 160.6022 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0145 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.391 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.3368 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0397 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -49.376 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -171.6496 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 73.1649 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.1812 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5452 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.6403 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 70.8568 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -51.4167 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -166.6023 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -172.8161 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) -6.5384 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -57.9206 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 108.3571 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 33.1233 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -160.599 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 171.8317 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -72.9789 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 49.5717 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -62.3593 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 52.8301 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 175.3807 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 51.5805 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 166.77 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -70.6794 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) -0.1037 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 102.42 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -103.2681 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -102.5828 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0592 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.2528 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.1258 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.3506 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.0386 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529902 1.145205 -0.423052 2 6 0 -1.179118 0.852379 -0.371201 3 6 0 -2.154099 3.556313 -0.374952 4 6 0 -3.007257 2.468943 -0.425036 5 1 0 -3.245370 0.345726 -0.235975 6 1 0 -4.068634 2.628546 -0.240065 7 1 0 -2.557231 4.559602 -0.260350 8 1 0 -0.849811 -0.177156 -0.253554 9 6 0 -1.007809 3.181714 1.550681 10 1 0 -0.333605 4.003234 1.325888 11 1 0 -1.873673 3.446042 2.147237 12 6 0 -0.535948 1.878387 1.551895 13 1 0 0.507845 1.678454 1.327106 14 1 0 -1.031723 1.121960 2.149813 15 1 0 -0.453745 1.505360 -0.842962 16 1 0 -1.178151 3.515279 -0.845030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383131 0.000000 3 C 2.440693 2.874345 0.000000 4 C 1.407179 2.440957 1.383026 0.000000 5 H 1.089064 2.131755 3.393826 2.144876 0.000000 6 H 2.145106 3.394299 2.131757 1.089132 2.426736 7 H 3.418380 3.956638 1.087308 2.144878 4.269763 8 H 2.144778 1.087302 3.956601 3.418452 2.452023 9 C 3.218657 3.024694 2.272084 2.899878 4.030092 10 H 4.006350 3.677348 2.531164 3.545165 4.929011 11 H 3.511535 3.681307 2.540125 2.975958 4.144058 12 C 2.900660 2.272589 3.024333 3.219377 3.589777 13 H 3.546169 2.532289 3.675500 4.006347 4.278552 14 H 2.977368 2.539667 3.682423 3.513822 3.345856 15 H 2.148596 1.084024 2.704929 2.761083 3.083238 16 H 2.760896 2.704728 1.084034 2.148684 3.832807 6 7 8 9 10 6 H 0.000000 7 H 2.452290 0.000000 8 H 4.270007 5.035097 0.000000 9 C 3.589068 2.753019 3.816049 0.000000 10 H 4.276963 2.787508 4.498529 1.086268 0.000000 11 H 3.344453 2.739296 4.465384 1.084190 1.832180 12 C 4.031592 3.815590 2.753800 1.386115 2.146391 13 H 4.929793 4.496189 2.790162 2.146388 2.472376 14 H 4.147788 4.466928 2.738059 2.145255 3.077006 15 H 3.833073 3.753995 1.826234 2.974335 3.310244 16 H 3.083370 1.826012 3.753895 2.424812 2.379967 11 12 13 14 15 11 H 0.000000 12 C 2.145107 0.000000 13 H 3.077111 1.086281 0.000000 14 H 2.471891 1.084196 1.832158 0.000000 15 H 3.837151 2.425128 2.379876 3.072093 0.000000 16 H 3.072817 2.972725 3.306763 3.836471 2.136479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322761 -0.703457 -0.290139 2 6 0 0.447101 -1.437440 0.489311 3 6 0 0.446880 1.436905 0.490030 4 6 0 1.322784 0.703722 -0.289710 5 1 0 1.870243 -1.212854 -1.081870 6 1 0 1.870785 1.213881 -1.080685 7 1 0 0.393880 2.517329 0.379968 8 1 0 0.394486 -2.517768 0.378185 9 6 0 -1.576418 0.693202 -0.227982 10 1 0 -2.075174 1.237383 0.568942 11 1 0 -1.472629 1.235024 -1.161323 12 6 0 -1.577186 -0.692912 -0.226651 13 1 0 -2.075733 -1.234992 0.571852 14 1 0 -1.474641 -1.236865 -1.158896 15 1 0 0.127070 -1.068870 1.457219 16 1 0 0.126182 1.067609 1.457451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402938 3.4577171 2.2552984 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9757698827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896419 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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 -- -10.18531 -10.18529 -10.18100 -10.18041 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73930 -0.71079 -0.61715 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40126 -0.39989 -0.36126 -0.35004 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00862 0.01958 0.09611 0.10980 0.12509 Alpha virt. eigenvalues -- 0.14391 0.14672 0.15216 0.17257 0.20354 Alpha virt. eigenvalues -- 0.20552 0.23971 0.25000 0.29348 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43178 0.46603 0.50498 0.52394 Alpha virt. eigenvalues -- 0.55563 0.57715 0.58425 0.61579 0.62706 Alpha virt. eigenvalues -- 0.64309 0.65785 0.67236 0.67542 0.73021 Alpha virt. eigenvalues -- 0.74527 0.82098 0.85454 0.86440 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88480 0.89382 0.93855 0.95405 Alpha virt. eigenvalues -- 0.96129 0.98965 1.00756 1.05959 1.07030 Alpha virt. eigenvalues -- 1.11169 1.16088 1.23214 1.28852 1.38663 Alpha virt. eigenvalues -- 1.39797 1.49550 1.52971 1.60927 1.61227 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82981 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96064 1.97570 1.99290 2.03555 2.05346 Alpha virt. eigenvalues -- 2.09017 2.13049 2.19528 2.19768 2.25198 Alpha virt. eigenvalues -- 2.27785 2.27833 2.43181 2.52849 2.57662 Alpha virt. eigenvalues -- 2.60458 2.60923 2.67137 2.70059 2.87018 Alpha virt. eigenvalues -- 3.04997 4.12010 4.22889 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43251 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789115 0.564542 -0.043051 0.546396 0.369499 -0.045290 2 C 0.564542 5.097623 -0.030613 -0.043036 -0.059613 0.006652 3 C -0.043051 -0.030613 5.097607 0.564548 0.006656 -0.059616 4 C 0.546396 -0.043036 0.564548 4.789049 -0.045307 0.369502 5 H 0.369499 -0.059613 0.006656 -0.045307 0.617469 -0.008006 6 H -0.045290 0.006652 -0.059616 0.369502 -0.008006 0.617439 7 H 0.005469 0.000390 0.362268 -0.026899 -0.000159 -0.007308 8 H -0.026904 0.362287 0.000390 0.005466 -0.007311 -0.000159 9 C -0.022227 -0.014170 0.090620 -0.013611 -0.000100 0.000599 10 H 0.000524 0.000870 -0.008641 0.000307 0.000006 -0.000044 11 H 0.000450 0.000598 -0.007007 -0.002507 -0.000006 0.000401 12 C -0.013591 0.090557 -0.014190 -0.022197 0.000602 -0.000100 13 H 0.000310 -0.008609 0.000864 0.000522 -0.000044 0.000006 14 H -0.002516 -0.006997 0.000602 0.000447 0.000398 -0.000006 15 H -0.029621 0.370648 0.005836 -0.013396 0.005452 -0.000012 16 H -0.013398 0.005834 0.370665 -0.029612 -0.000012 0.005451 7 8 9 10 11 12 1 C 0.005469 -0.026904 -0.022227 0.000524 0.000450 -0.013591 2 C 0.000390 0.362287 -0.014170 0.000870 0.000598 0.090557 3 C 0.362268 0.000390 0.090620 -0.008641 -0.007007 -0.014190 4 C -0.026899 0.005466 -0.013611 0.000307 -0.002507 -0.022197 5 H -0.000159 -0.007311 -0.000100 0.000006 -0.000006 0.000602 6 H -0.007308 -0.000159 0.000599 -0.000044 0.000401 -0.000100 7 H 0.573349 -0.000007 -0.004599 0.000386 -0.000779 0.000938 8 H -0.000007 0.573311 0.000936 -0.000025 -0.000023 -0.004592 9 C -0.004599 0.000936 5.022984 0.376822 0.382159 0.570306 10 H 0.000386 -0.000025 0.376822 0.570570 -0.042361 -0.038159 11 H -0.000779 -0.000023 0.382159 -0.042361 0.553340 -0.034301 12 C 0.000938 -0.004592 0.570306 -0.038159 -0.034301 5.023001 13 H -0.000025 0.000387 -0.038171 -0.008108 0.004826 0.376820 14 H -0.000024 -0.000780 -0.034293 0.004822 -0.007936 0.382182 15 H -0.000092 -0.043149 -0.006322 0.000430 0.000000 -0.013414 16 H -0.043176 -0.000092 -0.013441 -0.002769 0.000920 -0.006342 13 14 15 16 1 C 0.000310 -0.002516 -0.029621 -0.013398 2 C -0.008609 -0.006997 0.370648 0.005834 3 C 0.000864 0.000602 0.005836 0.370665 4 C 0.000522 0.000447 -0.013396 -0.029612 5 H -0.000044 0.000398 0.005452 -0.000012 6 H 0.000006 -0.000006 -0.000012 0.005451 7 H -0.000025 -0.000024 -0.000092 -0.043176 8 H 0.000387 -0.000780 -0.043149 -0.000092 9 C -0.038171 -0.034293 -0.006322 -0.013441 10 H -0.008108 0.004822 0.000430 -0.002769 11 H 0.004826 -0.007936 0.000000 0.000920 12 C 0.376820 0.382182 -0.013414 -0.006342 13 H 0.570623 -0.042372 -0.002760 0.000436 14 H -0.042372 0.553295 0.000914 -0.000001 15 H -0.002760 0.000914 0.564538 0.005137 16 H 0.000436 -0.000001 0.005137 0.564567 Mulliken charges: 1 1 C -0.079707 2 C -0.336962 3 C -0.336939 4 C -0.079672 5 H 0.120476 6 H 0.120491 7 H 0.140267 8 H 0.140264 9 C -0.297493 10 H 0.145370 11 H 0.152226 12 C -0.297520 13 H 0.145295 14 H 0.152261 15 H 0.155812 16 H 0.155832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040769 2 C -0.040887 3 C -0.040840 4 C 0.040819 9 C 0.000103 12 C 0.000036 APT charges: 1 1 C -0.060678 2 C 0.067034 3 C 0.067072 4 C -0.060578 5 H 0.005064 6 H 0.005085 7 H 0.002086 8 H 0.002091 9 C -0.008324 10 H 0.004441 11 H -0.005170 12 C -0.008453 13 H 0.004316 14 H -0.005039 15 H -0.004448 16 H -0.004500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055613 2 C 0.064677 3 C 0.064658 4 C -0.055493 9 C -0.009054 12 C -0.009176 Electronic spatial extent (au): = 615.2008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3938 Y= 0.0009 Z= 0.0066 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6404 YY= -35.6268 ZZ= -36.6992 XY= 0.0007 XZ= -2.5893 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9849 YY= 2.0287 ZZ= 0.9563 XY= 0.0007 XZ= -2.5893 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6453 YYY= 0.0015 ZZZ= 0.1706 XYY= -1.1169 XXY= 0.0058 XXZ= -1.8792 XZZ= -1.1853 YZZ= -0.0017 YYZ= -1.1625 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2376 YYYY= -313.5853 ZZZZ= -102.6046 XXXY= 0.0086 XXXZ= -16.8124 YYYX= -0.0022 YYYZ= 0.0197 ZZZX= -2.7285 ZZZY= -0.0053 XXYY= -122.2904 XXZZ= -82.8229 YYZZ= -71.9648 XXYZ= 0.0024 YYXZ= -4.1439 ZZXY= 0.0019 N-N= 2.239757698827D+02 E-N=-9.900754734885D+02 KE= 2.321590038738D+02 Exact polarizability: 76.080 0.005 80.750 -6.784 0.001 50.532 Approx polarizability: 130.599 0.016 137.851 -12.369 -0.002 74.231 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.0240 -6.4641 -0.0008 -0.0005 0.0007 11.7980 Low frequencies --- 20.3153 136.2021 203.8186 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9419116 3.0736067 0.8391808 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 -- -525.0236 136.1535 203.8069 Red. masses -- 8.2397 2.1677 3.9461 Frc consts -- 1.3382 0.0237 0.0966 IR Inten -- 5.8102 0.7255 0.9903 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.02 0.02 -0.04 0.10 -0.05 0.06 2 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 0.22 -0.12 0.11 3 6 0.36 0.12 0.11 -0.09 -0.06 0.05 -0.22 -0.12 -0.11 4 6 0.01 0.07 0.02 -0.02 0.02 0.04 -0.10 -0.05 -0.06 5 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 0.20 -0.04 0.13 6 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 -0.20 -0.04 -0.13 7 1 0.24 0.10 0.06 -0.10 -0.06 0.13 -0.31 -0.13 -0.15 8 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 0.31 -0.13 0.15 9 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.12 10 1 0.09 0.05 0.06 0.06 0.29 -0.35 0.04 0.02 0.21 11 1 0.13 0.04 0.02 0.21 -0.20 -0.29 -0.08 0.29 0.18 12 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.12 13 1 0.09 -0.05 0.06 -0.06 0.29 0.35 -0.04 0.02 -0.21 14 1 0.13 -0.04 0.02 -0.20 -0.20 0.29 0.08 0.29 -0.18 15 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 -0.07 0.01 16 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 -0.06 -0.01 4 5 6 A A A Frequencies -- 284.5397 377.2178 404.8408 Red. masses -- 2.7215 2.5726 2.8915 Frc consts -- 0.1298 0.2157 0.2792 IR Inten -- 0.3298 0.1092 2.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 0.06 0.05 2 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 -0.04 0.04 -0.02 3 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.02 4 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 5 1 0.37 0.03 0.22 0.15 -0.12 0.06 0.15 0.02 0.16 6 1 0.37 -0.03 0.22 0.15 0.12 0.06 -0.14 0.02 -0.16 7 1 -0.03 0.03 -0.28 -0.06 -0.20 0.33 -0.12 0.02 -0.07 8 1 -0.03 -0.03 -0.28 -0.06 0.20 0.33 0.12 0.02 0.07 9 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 10 1 0.01 0.00 0.14 -0.04 0.01 0.01 0.31 -0.04 0.06 11 1 -0.27 -0.01 0.05 -0.11 0.01 -0.01 0.35 -0.08 0.09 12 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 13 1 0.01 0.00 0.14 -0.04 -0.01 0.01 -0.31 -0.04 -0.07 14 1 -0.27 0.01 0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.09 15 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 16 1 -0.14 0.14 -0.15 0.01 -0.47 -0.06 0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.5284 591.2532 624.0299 Red. masses -- 2.5107 2.0017 1.0935 Frc consts -- 0.3559 0.4123 0.2509 IR Inten -- 0.6231 0.0138 1.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 3 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 4 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 5 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 6 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 7 1 -0.06 -0.03 0.09 -0.13 -0.04 0.33 0.02 0.01 0.06 8 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 9 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 10 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 11 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 12 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 13 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 14 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 15 1 -0.31 -0.09 -0.14 -0.07 -0.48 0.21 -0.02 0.03 0.00 16 1 0.31 -0.09 0.14 0.08 -0.47 -0.21 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 696.8708 782.5242 815.1414 Red. masses -- 1.2073 1.5038 1.1180 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2234 0.5096 0.1698 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 2 6 0.00 0.04 0.01 0.01 0.04 0.02 0.00 0.01 -0.02 3 6 0.00 -0.04 0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 4 6 0.07 0.00 0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 5 1 -0.37 0.05 -0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.01 6 1 -0.37 -0.05 -0.29 0.12 0.02 0.14 -0.03 0.02 0.01 7 1 -0.32 -0.09 -0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 8 1 -0.32 0.09 -0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 10 1 0.02 0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 11 1 -0.02 0.00 -0.01 0.02 0.01 0.03 0.33 -0.05 0.06 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 13 1 0.02 -0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 14 1 -0.02 0.00 -0.01 -0.02 0.02 -0.03 0.33 0.05 0.06 15 1 0.19 -0.11 0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 16 1 0.19 0.11 0.14 -0.30 -0.13 -0.19 -0.31 -0.15 -0.19 13 14 15 A A A Frequencies -- 855.1777 910.2410 951.6031 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4437 0.5630 0.7340 IR Inten -- 0.2477 13.8044 17.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 3 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 4 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 5 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 6 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 7 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 8 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 9 6 0.01 -0.01 -0.02 -0.07 -0.01 -0.02 0.02 0.01 0.01 10 1 -0.12 -0.43 0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 11 1 0.08 0.43 0.24 0.36 0.12 0.11 -0.09 -0.04 -0.03 12 6 0.01 0.01 -0.02 0.07 -0.01 0.02 0.02 -0.01 0.01 13 1 -0.12 0.43 0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 14 1 0.08 -0.43 0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 15 1 -0.07 0.03 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 1 -0.07 -0.03 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5113 984.5366 992.4141 Red. masses -- 1.2874 1.3174 1.1330 Frc consts -- 0.7159 0.7524 0.6574 IR Inten -- 0.1544 2.8374 1.9986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 -0.01 2 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 -0.04 0.01 -0.02 3 6 -0.01 -0.07 -0.05 0.06 0.01 0.04 0.03 0.01 0.02 4 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 0.01 5 1 -0.30 0.07 -0.16 -0.25 0.04 -0.18 0.12 0.01 0.06 6 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 -0.12 0.01 -0.06 7 1 0.54 -0.03 0.01 -0.32 -0.04 -0.19 -0.14 -0.01 -0.05 8 1 0.55 0.03 0.01 0.32 -0.04 0.19 0.14 -0.01 0.05 9 6 0.00 0.00 0.01 0.05 0.02 0.04 0.05 0.00 -0.04 10 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 0.29 -0.05 0.16 11 1 0.10 0.04 0.04 -0.06 -0.07 -0.03 -0.53 0.00 -0.11 12 6 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.05 0.01 0.04 13 1 0.05 -0.01 0.03 0.39 -0.07 0.17 -0.29 -0.06 -0.16 14 1 0.11 -0.04 0.05 0.06 -0.07 0.03 0.53 0.00 0.11 15 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 0.19 -0.05 0.08 16 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 -0.18 -0.05 -0.08 19 20 21 A A A Frequencies -- 1010.9381 1016.8258 1110.3459 Red. masses -- 1.1860 1.1253 1.6493 Frc consts -- 0.7142 0.6855 1.1980 IR Inten -- 27.8752 5.3522 1.4914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 2 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 3 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 4 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 5 1 -0.09 -0.07 -0.01 0.39 -0.08 0.31 0.16 0.54 -0.04 6 1 -0.08 0.07 0.00 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 7 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 -0.16 -0.05 -0.01 8 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.02 9 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 10 1 -0.28 -0.09 -0.11 -0.22 -0.03 -0.10 -0.08 -0.04 -0.03 11 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 12 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 13 1 -0.28 0.09 -0.11 0.22 -0.02 0.10 -0.08 0.04 -0.03 14 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 15 1 -0.45 -0.01 -0.14 0.33 -0.11 0.18 0.18 0.25 -0.10 16 1 -0.45 0.02 -0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.5998 1255.3893 1260.2190 Red. masses -- 1.5295 1.4109 1.7952 Frc consts -- 1.1195 1.3101 1.6798 IR Inten -- 0.4962 0.0411 0.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 2 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 3 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 4 6 -0.01 -0.08 0.04 -0.01 0.00 0.02 0.04 -0.04 -0.04 5 1 -0.13 -0.33 0.02 0.06 0.10 -0.05 0.09 0.26 -0.15 6 1 0.12 -0.31 -0.01 -0.06 0.09 0.05 0.09 -0.26 -0.15 7 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 8 1 0.39 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 9 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 -0.01 10 1 0.01 0.01 0.00 0.14 0.46 -0.08 0.07 0.36 -0.06 11 1 0.01 0.00 0.00 -0.09 -0.44 -0.14 0.00 0.37 0.10 12 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.37 -0.06 14 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.36 0.10 15 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 16 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 25 26 27 A A A Frequencies -- 1281.3426 1326.8225 1454.9208 Red. masses -- 1.4710 1.5033 1.2176 Frc consts -- 1.4229 1.5593 1.5186 IR Inten -- 0.2765 1.5205 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.08 0.05 0.01 -0.06 0.05 0.06 -0.06 2 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 3 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 4 6 0.05 0.02 -0.08 0.05 -0.01 -0.06 -0.05 0.06 0.06 5 1 -0.23 -0.42 0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 6 1 0.23 -0.42 -0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 7 1 0.05 0.01 0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 8 1 -0.05 0.01 -0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 9 6 -0.01 0.00 0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 10 1 0.08 0.12 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 11 1 -0.02 -0.09 -0.03 0.08 -0.21 -0.05 -0.01 0.00 0.00 12 6 0.01 0.00 -0.02 -0.01 0.09 0.00 0.00 0.00 0.00 13 1 -0.08 0.12 0.00 0.05 0.20 0.09 0.01 0.00 0.00 14 1 0.02 -0.09 0.03 0.08 0.21 -0.05 0.01 0.00 0.00 15 1 0.25 0.27 -0.14 -0.19 -0.23 0.12 -0.10 -0.36 0.10 16 1 -0.25 0.27 0.14 -0.19 0.23 0.12 0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4458 1514.3059 1567.8438 Red. masses -- 1.1082 1.6326 1.4329 Frc consts -- 1.4544 2.2057 2.0752 IR Inten -- 1.1752 6.8631 2.5575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 2 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.04 3 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.02 0.05 0.04 4 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 5 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 6 1 0.00 -0.01 0.00 -0.15 0.22 0.13 -0.04 0.05 0.01 7 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.10 0.02 -0.25 8 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.10 -0.02 -0.26 9 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 10 1 0.02 -0.38 0.31 0.03 -0.11 0.10 0.03 -0.27 0.27 11 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 0.18 -0.27 -0.20 12 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 13 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 0.03 0.27 0.27 14 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 0.18 0.27 -0.20 15 1 0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.09 16 1 -0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.09 31 32 33 A A A Frequencies -- 1613.3450 1617.2049 3152.7734 Red. masses -- 2.4777 2.3650 1.0816 Frc consts -- 3.7997 3.6443 6.3342 IR Inten -- 1.3623 0.6266 4.0345 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 -0.04 -0.11 -0.10 0.10 0.03 -0.03 -0.04 2 6 -0.06 -0.09 0.06 0.09 0.09 -0.10 0.00 0.01 0.00 3 6 -0.05 0.08 0.06 -0.10 0.10 0.10 0.00 0.01 0.00 4 6 0.05 -0.16 -0.04 0.11 -0.11 -0.11 -0.03 -0.03 0.04 5 1 -0.10 -0.16 0.05 0.09 0.37 -0.04 -0.33 0.31 0.48 6 1 -0.09 0.13 0.05 -0.09 0.37 0.04 0.35 0.32 -0.49 7 1 0.07 0.06 -0.21 0.16 0.08 -0.34 0.01 -0.20 0.02 8 1 0.08 -0.07 -0.23 -0.16 0.07 0.32 -0.01 -0.19 -0.02 9 6 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.04 0.21 -0.23 0.02 0.01 0.00 -0.02 0.02 0.03 11 1 -0.11 0.22 0.21 0.01 0.00 0.01 0.00 0.01 -0.02 12 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.21 -0.23 -0.01 0.00 -0.01 0.02 0.02 -0.03 14 1 -0.11 -0.22 0.21 -0.01 -0.01 0.00 0.00 0.01 0.02 15 1 0.06 0.37 -0.07 -0.05 -0.37 0.03 -0.02 0.03 0.05 16 1 0.06 -0.35 -0.07 0.06 -0.39 -0.03 0.02 0.03 -0.06 34 35 36 A A A Frequencies -- 3162.3096 3163.1595 3170.4415 Red. masses -- 1.0534 1.0646 1.0616 Frc consts -- 6.2068 6.2760 6.2873 IR Inten -- 2.9582 23.2752 26.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 2 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.03 0.03 3 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 4 6 0.01 0.00 -0.01 0.01 0.02 -0.02 -0.01 0.00 0.01 5 1 0.04 -0.04 -0.06 -0.20 0.19 0.29 -0.08 0.07 0.12 6 1 -0.06 -0.05 0.08 -0.19 -0.17 0.27 0.09 0.08 -0.12 7 1 0.01 -0.13 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 8 1 -0.01 -0.16 -0.02 -0.02 -0.48 -0.06 0.02 0.50 0.06 9 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 10 1 -0.24 0.26 0.40 0.04 -0.05 -0.07 -0.08 0.09 0.13 11 1 0.05 0.18 -0.33 -0.01 -0.03 0.06 0.02 0.07 -0.12 12 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 13 1 0.24 0.27 -0.41 0.03 0.03 -0.05 0.08 0.09 -0.14 14 1 -0.05 0.19 0.34 -0.01 0.02 0.04 -0.02 0.07 0.13 15 1 -0.05 0.06 0.14 -0.10 0.12 0.29 0.12 -0.15 -0.34 16 1 0.04 0.05 -0.12 -0.10 -0.13 0.29 -0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.5172 3177.4766 3239.1438 Red. masses -- 1.0667 1.0829 1.1144 Frc consts -- 6.3334 6.4415 6.8889 IR Inten -- 10.7516 7.3939 1.0713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 3 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 4 6 0.01 0.01 -0.01 0.03 0.02 -0.03 0.00 0.00 0.00 5 1 -0.10 0.09 0.15 -0.28 0.26 0.40 -0.01 0.01 0.02 6 1 -0.10 -0.09 0.14 -0.27 -0.25 0.39 0.01 0.01 -0.02 7 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 8 1 0.00 0.00 0.00 0.01 0.28 0.03 0.01 0.15 0.01 9 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 10 1 -0.24 0.26 0.40 0.06 -0.07 -0.11 -0.17 0.19 0.27 11 1 0.05 0.20 -0.36 -0.01 -0.06 0.10 -0.06 -0.27 0.46 12 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 13 1 -0.24 -0.26 0.40 0.06 0.07 -0.11 0.17 0.19 -0.27 14 1 0.05 -0.20 -0.35 -0.01 0.06 0.10 0.06 -0.27 -0.46 15 1 0.02 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 16 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 40 41 42 A A A Frequencies -- 3244.7536 3247.2319 3263.4814 Red. masses -- 1.1144 1.1141 1.1168 Frc consts -- 6.9129 6.9212 7.0078 IR Inten -- 8.1833 15.9275 22.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 3 6 -0.01 -0.05 0.05 0.01 0.05 -0.04 0.00 -0.01 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.03 -0.05 0.03 -0.03 -0.05 0.00 0.00 -0.01 6 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 7 1 -0.03 0.44 -0.04 0.02 -0.37 0.03 0.00 0.05 0.00 8 1 -0.02 -0.41 -0.04 -0.02 -0.40 -0.04 0.00 -0.05 0.00 9 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 10 1 -0.01 0.01 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 11 1 -0.01 -0.04 0.06 -0.02 -0.10 0.17 0.06 0.28 -0.48 12 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 13 1 -0.02 -0.02 0.03 0.07 0.08 -0.12 0.19 0.22 -0.31 14 1 -0.01 0.05 0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.47 15 1 0.16 -0.18 -0.47 0.17 -0.19 -0.48 0.02 -0.02 -0.06 16 1 0.18 0.19 -0.50 -0.16 -0.18 0.45 0.02 0.02 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 415.81084 521.94589 800.22281 X 0.99977 0.00002 -0.02153 Y -0.00002 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16594 0.10824 Rotational constants (GHZ): 4.34029 3.45772 2.25530 1 imaginary frequencies ignored. Zero-point vibrational energy 369073.2 (Joules/Mol) 88.21062 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.89 293.23 409.39 542.73 582.47 (Kelvin) 705.76 850.68 897.84 1002.64 1125.88 1172.81 1230.41 1309.63 1369.14 1397.79 1416.53 1427.86 1454.51 1462.98 1597.54 1603.66 1806.22 1813.17 1843.56 1909.00 2093.30 2147.29 2178.75 2255.77 2321.24 2326.79 4536.13 4549.85 4551.08 4561.55 4567.42 4571.67 4660.40 4668.47 4672.04 4695.42 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147933 Thermal correction to Gibbs Free Energy= 0.111008 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.803 77.716 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.841 11.932 Vibration 1 0.614 1.917 2.857 Vibration 2 0.639 1.834 2.098 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.871005D-51 -51.059980 -117.569948 Total V=0 0.396989D+14 13.598778 31.312344 Vib (Bot) 0.199761D-63 -63.699489 -146.673495 Vib (Bot) 1 0.149496D+01 0.174629 0.402099 Vib (Bot) 2 0.976919D+00 -0.010142 -0.023352 Vib (Bot) 3 0.674066D+00 -0.171298 -0.394428 Vib (Bot) 4 0.480244D+00 -0.318538 -0.733461 Vib (Bot) 5 0.438697D+00 -0.357835 -0.823945 Vib (Bot) 6 0.337859D+00 -0.471264 -1.085126 Vib (Bot) 7 0.254817D+00 -0.593771 -1.367209 Vib (V=0) 0.910476D+01 0.959268 2.208797 Vib (V=0) 1 0.207636D+01 0.317302 0.730615 Vib (V=0) 2 0.159744D+01 0.203424 0.468401 Vib (V=0) 3 0.133926D+01 0.126866 0.292120 Vib (V=0) 4 0.119328D+01 0.076742 0.176704 Vib (V=0) 5 0.116517D+01 0.066391 0.152870 Vib (V=0) 6 0.110345D+01 0.042752 0.098439 Vib (V=0) 7 0.106119D+01 0.025792 0.059389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173713 11.912913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046889 -0.000025549 0.000016795 2 6 -0.000118395 0.000054057 -0.000012972 3 6 0.000028236 0.000017204 0.000023363 4 6 -0.000022843 -0.000006162 -0.000026841 5 1 -0.000008576 -0.000026041 -0.000012129 6 1 0.000030324 -0.000009089 0.000006452 7 1 -0.000013209 -0.000005554 -0.000002319 8 1 0.000020243 0.000010728 0.000004765 9 6 0.000044737 -0.000119879 -0.000005542 10 1 0.000020747 -0.000009373 0.000004729 11 1 0.000002313 0.000005502 0.000005634 12 6 -0.000057093 0.000092919 -0.000016772 13 1 0.000006986 0.000022955 0.000009790 14 1 -0.000004727 0.000014330 0.000001513 15 1 0.000029118 -0.000021989 0.000006840 16 1 -0.000004750 0.000005941 -0.000003305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119879 RMS 0.000034580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138720 RMS 0.000019261 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 --- -0.03352 0.00165 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02216 0.02533 0.02566 Eigenvalues --- 0.02961 0.02974 0.03370 0.04376 0.04883 Eigenvalues --- 0.04978 0.05175 0.05480 0.05592 0.05769 Eigenvalues --- 0.06086 0.06486 0.07456 0.09199 0.12112 Eigenvalues --- 0.12625 0.14232 0.16778 0.35298 0.35388 Eigenvalues --- 0.35949 0.35978 0.36008 0.36031 0.36202 Eigenvalues --- 0.36652 0.36686 0.36735 0.37574 0.46089 Eigenvalues --- 0.46304 0.50313 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D42 D3 1 -0.58147 -0.58131 -0.18837 0.18778 -0.17703 D24 D6 D25 A15 A9 1 0.17702 -0.15007 0.15005 0.11825 0.11820 Angle between quadratic step and forces= 79.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091277 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00007 0.00000 -0.00015 -0.00015 2.61358 R2 2.65918 0.00000 0.00000 0.00002 0.00002 2.65920 R3 2.05803 0.00002 0.00000 0.00005 0.00005 2.05809 R4 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R5 4.29457 0.00000 0.00000 -0.00051 -0.00051 4.29406 R6 2.04851 0.00000 0.00000 0.00001 0.00001 2.04852 R7 2.61354 0.00002 0.00000 0.00004 0.00004 2.61359 R8 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R9 4.29362 0.00000 0.00000 0.00043 0.00043 4.29405 R10 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R11 2.05816 -0.00003 0.00000 -0.00007 -0.00007 2.05809 R12 2.05275 0.00001 0.00000 0.00003 0.00003 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R14 2.61938 -0.00014 0.00000 -0.00027 -0.00027 2.61911 R15 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R16 2.04883 -0.00001 0.00000 -0.00001 -0.00001 2.04882 A1 2.12999 -0.00003 0.00000 -0.00013 -0.00013 2.12987 A2 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A3 2.05777 0.00002 0.00000 0.00016 0.00016 2.05793 A4 2.09475 -0.00001 0.00000 0.00011 0.00011 2.09485 A5 1.78496 0.00002 0.00000 0.00004 0.00004 1.78500 A6 2.10558 0.00003 0.00000 0.00034 0.00034 2.10592 A7 1.82369 -0.00001 0.00000 -0.00025 -0.00025 1.82344 A8 1.99851 -0.00002 0.00000 -0.00035 -0.00035 1.99816 A9 1.47760 -0.00002 0.00000 -0.00003 -0.00003 1.47757 A10 2.09506 0.00000 0.00000 -0.00021 -0.00021 2.09485 A11 1.78471 0.00000 0.00000 0.00029 0.00029 1.78500 A12 2.10587 0.00000 0.00000 0.00005 0.00005 2.10592 A13 1.82333 0.00001 0.00000 0.00012 0.00012 1.82344 A14 1.99811 0.00000 0.00000 0.00005 0.00005 1.99816 A15 1.47773 0.00000 0.00000 -0.00015 -0.00015 1.47758 A16 2.12974 0.00000 0.00000 0.00013 0.00013 2.12987 A17 2.05805 0.00000 0.00000 -0.00012 -0.00012 2.05793 A18 2.07121 0.00000 0.00000 -0.00007 -0.00007 2.07115 A19 1.58385 0.00001 0.00000 0.00058 0.00058 1.58443 A20 1.59402 0.00000 0.00000 -0.00048 -0.00048 1.59354 A21 1.90446 0.00000 0.00000 -0.00001 -0.00002 1.90445 A22 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A23 2.09440 -0.00001 0.00000 -0.00024 -0.00024 2.09416 A24 2.09512 0.00000 0.00000 0.00019 0.00019 2.09531 A25 1.90437 0.00001 0.00000 0.00008 0.00008 1.90445 A26 1.58453 0.00001 0.00000 -0.00010 -0.00010 1.58444 A27 1.59307 -0.00001 0.00000 0.00047 0.00047 1.59354 A28 2.09438 -0.00002 0.00000 -0.00022 -0.00022 2.09416 A29 2.09536 0.00000 0.00000 -0.00005 -0.00005 2.09531 A30 2.00987 0.00001 0.00000 0.00008 0.00008 2.00995 D1 3.01622 -0.00001 0.00000 -0.00018 -0.00018 3.01604 D2 1.01042 -0.00001 0.00000 0.00006 0.00006 1.01048 D3 -0.57853 -0.00001 0.00000 -0.00002 -0.00002 -0.57854 D4 0.11459 -0.00001 0.00000 -0.00035 -0.00035 0.11424 D5 -1.89120 -0.00001 0.00000 -0.00012 -0.00012 -1.89132 D6 2.80304 -0.00001 0.00000 -0.00019 -0.00019 2.80285 D7 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D8 -2.90407 0.00001 0.00000 0.00054 0.00054 -2.90353 D9 2.90313 0.00000 0.00000 0.00040 0.00040 2.90353 D10 -0.00069 0.00001 0.00000 0.00069 0.00069 0.00000 D11 -0.86177 -0.00002 0.00000 -0.00158 -0.00158 -0.86335 D12 -2.99585 0.00000 0.00000 -0.00132 -0.00132 -2.99717 D13 1.27697 -0.00002 0.00000 -0.00141 -0.00141 1.27556 D14 -3.05749 -0.00002 0.00000 -0.00160 -0.00160 -3.05909 D15 1.09162 0.00000 0.00000 -0.00134 -0.00134 1.09028 D16 -0.91875 -0.00001 0.00000 -0.00144 -0.00144 -0.92018 D17 1.23668 0.00001 0.00000 -0.00123 -0.00123 1.23545 D18 -0.89739 0.00002 0.00000 -0.00097 -0.00097 -0.89837 D19 -2.90776 0.00001 0.00000 -0.00107 -0.00107 -2.90883 D20 -3.01621 0.00000 0.00000 0.00017 0.00017 -3.01604 D21 -0.11412 -0.00001 0.00000 -0.00013 -0.00013 -0.11424 D22 -1.01091 0.00001 0.00000 0.00043 0.00043 -1.01048 D23 1.89119 0.00000 0.00000 0.00013 0.00013 1.89132 D24 0.57811 0.00001 0.00000 0.00043 0.00043 0.57854 D25 -2.80298 0.00000 0.00000 0.00014 0.00014 -2.80285 D26 2.99903 -0.00001 0.00000 -0.00185 -0.00185 2.99718 D27 -1.27372 -0.00001 0.00000 -0.00183 -0.00183 -1.27555 D28 0.86519 0.00000 0.00000 -0.00183 -0.00183 0.86336 D29 -1.08838 -0.00001 0.00000 -0.00189 -0.00189 -1.09027 D30 0.92206 -0.00001 0.00000 -0.00187 -0.00187 0.92019 D31 3.06097 0.00000 0.00000 -0.00187 -0.00187 3.05910 D32 0.90025 -0.00001 0.00000 -0.00188 -0.00188 0.89837 D33 2.91069 0.00000 0.00000 -0.00185 -0.00185 2.90883 D34 -1.23359 0.00000 0.00000 -0.00185 -0.00185 -1.23544 D35 -0.00181 -0.00001 0.00000 0.00180 0.00180 0.00000 D36 1.78757 0.00001 0.00000 0.00163 0.00163 1.78920 D37 -1.80237 -0.00001 0.00000 0.00119 0.00119 -1.80118 D38 -1.79041 -0.00001 0.00000 0.00120 0.00120 -1.78920 D39 -0.00103 0.00000 0.00000 0.00103 0.00103 0.00000 D40 2.69222 -0.00001 0.00000 0.00059 0.00059 2.69281 D41 1.79988 0.00000 0.00000 0.00129 0.00129 1.80117 D42 -2.69393 0.00001 0.00000 0.00112 0.00112 -2.69281 D43 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003340 0.001800 NO RMS Displacement 0.000913 0.001200 YES Predicted change in Energy=-1.349293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|FV611|21-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Diels Alder Transition State Optimisation (Hessian)||0,1|C,-2 .5299020431,1.1452050839,-0.4230523927|C,-1.1791182546,0.8523792601,-0 .3712006962|C,-2.1540987769,3.5563126965,-0.3749522274|C,-3.0072572883 ,2.4689429328,-0.4250357915|H,-3.245370327,0.3457260584,-0.2359746799| H,-4.0686337326,2.6285463097,-0.2400648409|H,-2.5572305104,4.559601903 3,-0.2603496935|H,-0.8498113111,-0.1771555499,-0.2535540497|C,-1.00780 90017,3.1817135826,1.55068055|H,-0.3336054826,4.0032340469,1.325887705 4|H,-1.8736725307,3.4460422224,2.1472370402|C,-0.5359475336,1.87838709 04,1.5518954956|H,0.5078448465,1.6784537384,1.3271057288|H,-1.03172329 91,1.1219596001,2.1498132218|H,-0.4537452595,1.5053603421,-0.842961836 4|H,-1.1781511554,3.5152792724,-0.8450299836||Version=EM64W-G09RevD.01 |State=1-A|HF=-234.5438964|RMSD=4.347e-009|RMSF=3.458e-005|ZeroPoint=0 .1405726|Thermal=0.1469891|Dipole=0.1060729,0.038766,0.1060814|DipoleD eriv=-0.0326988,0.0701616,-0.1293917,0.0891468,0.0581728,-0.0116581,-0 .0060402,-0.2351091,-0.2075072,0.0674921,0.0003221,0.0333861,0.0047613 ,0.0943421,-0.025894,0.0146452,0.0719168,0.0392676,0.080889,-0.0109507 ,0.0094804,-0.0158688,0.0811346,0.0411154,0.0571468,-0.0462199,0.03919 33,0.0829327,-0.0504128,-0.1063906,-0.0692447,-0.0567744,-0.0740466,-0 .153852,0.1769647,-0.2078921,-0.040555,-0.0911638,0.0087714,-0.0878258 ,-0.0524395,0.009146,0.0429172,0.0643487,0.1081875,-0.1333966,0.024190 7,0.0122034,0.0210042,0.040301,-0.0012321,0.0736203,-0.0219052,0.10835 01,0.0308707,0.0744901,0.0164969,0.0491319,-0.0986326,0.0013443,-0.013 4034,0.0431577,0.0740185,0.0388937,0.0393849,0.0134306,0.0648333,-0.10 66942,0.0100382,0.0170548,-0.0413268,0.0740743,0.0455411,-0.0601575,-0 .0951445,0.060882,0.0365214,0.0344388,-0.1230923,-0.0428209,-0.1070359 ,0.0060993,-0.0794544,0.0472246,-0.0648474,-0.0496228,-0.0075622,0.035 0092,-0.0247287,0.0568458,-0.031011,0.0254185,0.0624822,-0.0034852,0.0 088113,-0.0403595,0.0582301,-0.0268539,0.0066897,0.0428772,0.0647768,- 0.0507364,-0.0559948,0.0394082,-0.0875691,-0.1222852,-0.0461298,-0.107 6432,-0.0878789,0.0478039,0.0313952,0.0330665,0.0441919,0.0359542,0.01 11781,0.0413397,0.0566355,-0.003912,-0.0358029,0.0221618,-0.0070553,-0 .0179052,0.0711712,0.0276065,0.0580488,0.0066994,-0.0044744,-0.0266852 ,0.0523251,-0.060678,-0.0389145,0.0504725,0.0434606,0.0072988,0.030045 7,-0.0616694,0.0080789,0.0723055,0.0421739,0.0180998,-0.005359,0.03780 43,0.0220192,0.030071|Polar=71.6369736,-3.2759894,79.572178,11.8362036 ,4.2352825,56.1530255|PG=C01 [X(C6H10)]|NImag=1||0.71363817,0.01054115 ,0.66803610,-0.03336267,-0.05229691,0.14867857,-0.37523876,0.02554260, 0.00209030,0.68410240,0.07920745,-0.12564464,0.01737200,-0.06548855,0. 61414471,0.03208803,-0.00672539,-0.05050341,-0.12131860,-0.15439065,0. 14867169,0.04749655,-0.03337192,-0.00630419,-0.03201023,-0.00217740,-0 .02263290,0.59191031,0.00583089,-0.05559985,-0.00259727,-0.01797978,-0 .00778944,-0.00845072,0.04624951,0.70741004,0.02061594,-0.02693243,0.0 0265433,-0.02281619,-0.00798606,-0.02086984,-0.19138628,0.04010446,0.1 4782895,-0.14422404,0.09673452,0.00928933,-0.00799649,0.03359403,-0.00 140936,-0.22231560,-0.15926753,0.02060820,0.70561120,0.02390354,-0.289 66516,0.01712236,0.07276819,0.00001068,0.03393390,-0.10568206,-0.27884 074,0.02611418,0.02040904,0.67646697,0.01792105,-0.00652272,-0.0588387 5,-0.00669970,-0.00198452,0.00256657,0.01273402,-0.01166360,-0.0504543 6,-0.05830394,0.01762875,0.14838111,-0.17609094,-0.13132540,0.02932645 ,-0.01846226,-0.02383620,0.00903580,0.00003431,0.00229555,0.00135396,0 .00984932,0.00974620,-0.00173587,0.18716923,-0.13054074,-0.20414555,0. 03865797,0.00662073,0.00754447,-0.00218358,0.00439615,-0.00382480,0.00 042718,-0.02223367,-0.01988757,0.00501635,0.14078975,0.21809961,0.0301 0286,0.04353814,-0.04419790,0.00237578,-0.00015355,0.00569386,0.001494 94,0.00142823,0.00693545,0.00242970,-0.00376189,0.00176592,-0.03520688 ,-0.04115859,0.03405152,-0.00838843,-0.00022665,0.00184907,0.00174612, 0.00232628,0.00129703,-0.01634770,0.00406059,0.00552120,-0.31619483,0. 03862535,0.04669891,0.00096960,0.00015531,-0.00094620,0.33813882,0.031 75259,-0.00163620,-0.00491737,0.00022854,-0.00553740,0.00056978,-0.026 41519,0.00543913,0.00741045,0.03784964,-0.06415395,-0.01093335,-0.0002 6823,0.00110242,-0.00008988,-0.04147910,0.06721876,-0.00061223,0.00443 910,0.00176328,0.00205101,-0.00010987,0.00693234,0.00177257,0.00163338 ,0.00567158,0.05039892,-0.01417488,-0.04398658,-0.00078359,-0.00054902 ,-0.00339049,-0.05276653,0.00906883,0.03385427,-0.00279607,-0.00265008 ,0.00129887,-0.00128943,0.00047207,-0.00047882,-0.09713408,0.10237009, 0.01937066,0.01177886,-0.02149977,-0.00138249,0.00038195,-0.00113835,0 .00009423,0.00106181,0.00047396,-0.00150180,0.09519155,-0.00405984,-0. 00157369,-0.00086312,-0.00066372,0.00022324,0.00022188,0.09679850,-0.2 9607435,-0.03216842,0.01284734,-0.01824443,-0.00184988,0.00049554,-0.0 0111572,-0.00001268,-0.00017530,0.00106941,0.00061297,-0.10458618,0.31 392905,-0.00213076,0.00061076,0.00705550,0.00065538,0.00159169,-0.0007 3825,0.01937422,-0.02591381,-0.03665986,0.00199351,-0.00285318,0.00126 663,0.00020128,-0.00047351,0.00038499,-0.00077973,0.00047739,-0.004800 57,-0.01990585,0.03339376,0.03271963,-0.00469819,0.03272373,-0.0023397 7,-0.08020850,0.07634097,-0.00583059,-0.00076966,-0.00129392,-0.000224 74,-0.00559377,-0.00067789,0.00044108,0.00121156,-0.00035732,-0.000760 68,-0.00054354,0.00161196,0.00005956,0.00042538,0.00008577,0.00014140, 0.08141527,-0.00162100,-0.00176711,0.00054936,0.08193701,-0.31281879,0 .03795968,-0.00015314,-0.00030085,-0.00047691,0.00072420,0.00122541,0. 00150984,0.00029205,0.00091368,-0.00144577,-0.00002191,-0.00018917,0.0 0007093,0.00027895,-0.00001417,0.00010990,-0.08793254,0.32749162,-0.00 029033,0.00349907,0.00125536,-0.00185027,0.03312453,-0.03684788,0.0015 2020,-0.00080816,-0.00073295,-0.00125808,-0.00181004,0.00705309,-0.000 29381,-0.00088294,-0.00479602,-0.00014749,0.00049360,0.00038374,0.0001 7831,0.00000671,0.00047684,0.00623945,-0.03929338,0.03293493,-0.025730 54,0.02175296,-0.00300187,0.02230921,0.00784551,0.02314348,0.02806548, 0.00755814,0.04162088,-0.01578260,-0.04222968,-0.00891904,-0.00035063, 0.00022042,-0.00145127,-0.00034477,-0.00036134,-0.00167674,-0.00012532 ,0.00015190,-0.00292502,0.00011629,0.00027857,-0.00089300,0.51732857,0 .03125545,-0.02863267,-0.00271891,-0.03557217,-0.01718709,-0.03561208, -0.03525589,-0.02372162,-0.03738872,0.01030484,0.03940471,-0.00037346, 0.00070573,0.00009520,0.00234625,0.00007569,0.00026415,0.00218408,0.00 107770,0.00019999,0.00606005,-0.00037699,-0.00032322,0.00047893,0.0015 4006,0.68900275,-0.02511550,0.02323502,0.00176991,0.02337722,0.0026327 0,0.01749525,0.04566362,0.00436697,0.03022320,-0.01437473,-0.04238473, -0.00894291,-0.00036292,0.00020549,-0.00122281,-0.00000693,-0.00032944 ,-0.00194389,0.00147565,-0.00021682,0.00088943,0.00001335,0.00001872,- 0.00156306,-0.24972660,0.03055780,0.21235288,0.00094876,-0.00159176,-0 .00062728,-0.00143025,0.00025462,-0.00116819,-0.00483681,-0.00221294,- 0.00229096,0.00086208,0.00174834,-0.00033643,0.00002395,0.00008878,0.0 0014089,0.00007812,0.00010812,0.00004345,-0.00038921,0.00020103,-0.000 09292,0.00002719,0.00000071,0.00012120,-0.16229003,-0.14065161,0.05499 347,0.16726681,0.00005586,0.00028500,0.00017507,0.00022571,-0.00047141 ,0.00049579,-0.00011305,0.00094879,0.00090875,0.00020288,-0.00037093,- 0.00026525,0.00001784,-0.00000128,-0.00002882,0.00002602,0.00007804,-0 .00009155,-0.00001130,0.00000978,-0.00011342,-0.00003262,0.00004520,-0 .00018475,-0.13348723,-0.21497085,0.04294331,0.14380434,0.22859915,0.0 0379346,-0.00437944,-0.00096392,-0.00439669,-0.00165505,-0.00398675,-0 .01135335,-0.00583614,-0.00806641,0.00119665,0.00528998,-0.00076556,0. 00008826,0.00003020,0.00034164,-0.00005159,0.00011702,0.00049950,0.000 05885,0.00024389,0.00040765,0.00003457,-0.00006399,-0.00003981,0.05509 642,0.03432835,-0.04090930,-0.05106760,-0.04990346,0.04807248,0.002114 09,-0.00191711,0.00032283,-0.00236428,-0.00136051,-0.00240389,-0.00239 119,-0.00213602,-0.00934261,0.00184940,0.00408450,-0.00151888,0.000057 09,-0.00004884,0.00012626,-0.00002062,0.00004398,0.00027118,0.00026661 ,-0.00014424,0.00066667,-0.00002616,-0.00009605,-0.00000592,-0.2335155 5,0.04906238,0.14403885,-0.01206021,0.00613174,0.00892129,0.25054671,0 .00026721,-0.00013496,0.00014985,0.00007237,-0.00087252,-0.00021102,-0 .00109485,0.00015425,0.00020167,-0.00013237,0.00032200,-0.00076418,-0. 00003897,-0.00006422,-0.00002351,-0.00002659,0.00010972,0.00002214,0.0 0010821,-0.00003947,0.00027204,-0.00003619,-0.00000854,-0.00024453,0.0 5120687,-0.07272080,-0.03673011,-0.01742919,0.00754333,0.01395569,-0.0 6080055,0.07233404,0.00334146,-0.00360806,0.00021915,-0.00347193,-0.00 134685,-0.00286533,-0.00302012,-0.00211669,-0.01353235,0.00173940,0.00 604828,0.00051936,0.00005175,-0.00002068,0.00017798,-0.00017659,0.0000 0389,0.00011292,-0.00003458,0.00036411,0.00050361,-0.00011343,-0.00010 922,0.00001238,0.14972338,-0.04561568,-0.11870663,0.00262821,-0.001101 58,-0.00191015,-0.14740005,0.03921171,0.12679922,-0.00888788,0.0020275 2,-0.00710682,-0.00672391,0.00660560,0.00805792,-0.00746619,0.00020568 ,-0.00500280,-0.00083787,0.00134243,-0.00403890,-0.00023794,-0.0000533 0,0.00010727,0.00028673,-0.00006030,0.00038506,-0.00010884,-0.00010249 ,-0.00037002,0.00060908,0.00018846,0.00162281,-0.13300070,0.11002304,0 .02917369,0.00932630,-0.01961909,-0.00153317,-0.00626456,0.02665601,-0 .00178227,0.58905091,-0.05047764,0.03263884,-0.00554184,0.04947466,0.0 1121592,0.05535082,0.04364939,0.01263488,0.04226919,-0.00825482,-0.053 55710,0.00030204,-0.00049165,0.00014915,-0.00276051,-0.00054234,-0.000 54909,-0.00272818,0.00055375,-0.00009883,-0.00094060,-0.00072280,-0.00 054848,-0.00651595,0.06869745,-0.34729765,-0.03289522,0.01362242,-0.01 932718,0.00789772,0.00548825,-0.00341455,0.00764108,-0.08511605,0.6165 1836,-0.03797496,0.02335351,-0.00901133,0.03779629,0.02582762,0.030011 70,0.01953133,0.01292307,0.01740065,-0.00448997,-0.03378256,0.00185168 ,-0.00021423,0.00024179,-0.00194454,-0.00014492,-0.00039147,-0.0012103 2,0.00001991,-0.00000965,-0.00156866,0.00100032,0.00111489,0.00090885, 0.00127248,0.04439767,-0.07747162,-0.00234638,0.00864700,0.00510904,0. 00629930,-0.01545950,0.00559152,-0.17223138,-0.18401261,0.21309678,0.0 0130683,-0.00034047,-0.00042812,-0.00360189,-0.00158102,-0.00115587,-0 .00079414,-0.00052583,-0.00057435,-0.00007711,0.00127733,-0.00037018,0 .00014410,-0.00005360,-0.00002536,0.00006563,-0.00003226,0.00008896,0. 00001944,-0.00002261,-0.00002508,-0.00013452,-0.00031753,-0.00014575,- 0.00538071,-0.00197163,0.00373541,0.00063180,0.00021147,-0.00192591,0. 00178291,0.00128095,0.00098422,-0.31862216,0.05431443,0.06970352,0.333 77520,0.00120051,-0.00082888,-0.00001299,-0.00369731,-0.00028196,-0.00 216473,-0.00050205,-0.00109666,-0.00112451,-0.00035609,0.00131083,-0.0 0053929,0.00002873,0.00001189,0.00009898,0.00003750,-0.00004306,0.0001 1166,0.00001014,0.00005374,0.00021777,-0.00010781,-0.00024669,0.000030 36,0.03126102,-0.00464688,-0.00814059,-0.00099034,0.00156408,-0.001437 99,0.00262761,-0.00468524,0.00207994,0.04715624,-0.05856918,0.00221278 ,-0.05622148,0.06204729,0.00427296,-0.00329485,-0.00075211,-0.01241802 ,-0.00277536,-0.00801057,-0.00440954,-0.00153607,-0.00396267,0.0001218 1,0.00575856,-0.00097243,0.00003353,-0.00012123,0.00049814,0.00008632, 0.00003436,0.00033775,-0.00001242,0.00007085,-0.00003916,0.00020066,-0 .00014913,0.00040344,0.00378367,-0.00699483,0.00512492,-0.00239190,-0. 00013251,-0.00425787,0.00275297,-0.00046614,0.00546069,0.06430392,0.00 886209,-0.04101919,-0.07116357,0.00563663,0.04808692,0.00317063,-0.001 73218,-0.00164454,-0.00295188,-0.00045480,-0.00706199,-0.00239738,0.00 010205,-0.00199944,0.00039161,0.00236255,0.00033662,0.00004068,-0.0001 0043,0.00022381,-0.00003544,0.00007264,0.00008295,-0.00008435,0.000033 28,-0.00016301,0.00012540,0.00028250,0.00068505,0.01071411,0.00625574, -0.00505310,0.00104974,0.00215276,0.00181113,0.00002021,-0.00034984,-0 .00228654,-0.11824916,-0.08684484,0.08728849,-0.00958375,-0.02037746,0 .01582146,0.11766421,0.00251230,-0.00101527,-0.00037914,-0.00150045,0. 00068180,-0.00616730,-0.00134824,-0.00085786,-0.00139284,0.00016842,0. 00161688,0.00008531,-0.00003000,0.00004831,0.00015647,0.00006249,0.000 02870,0.00009969,-0.00002706,0.00005053,0.00018502,0.00002629,0.000103 88,0.00021677,-0.01486288,-0.02037942,0.01595071,0.00350152,-0.0039531 9,0.00214138,-0.00092040,0.00153824,-0.00175621,-0.08900648,-0.1874972 8,0.12058977,0.00315823,0.00506186,-0.00502290,0.09842597,0.20475390,0 .00520872,-0.00355405,0.00053470,-0.00370619,-0.00034337,-0.01354225,- 0.00354528,-0.00118971,-0.00288703,0.00027475,0.00493036,0.00020045,-0 .00013238,-0.00011508,0.00011488,0.00002676,0.00004882,0.00017988,-0.0 0015785,0.00001210,0.00001192,0.00020517,-0.00030346,0.00050588,0.0035 5899,-0.00699813,0.00560094,0.00207105,-0.00095756,0.00544921,-0.00287 163,-0.00012021,-0.00327087,0.08597611,0.13107318,-0.11912200,0.001313 10,0.00252711,-0.00190841,-0.08828818,-0.12464894,0.12723015,-0.019460 41,-0.02063805,0.01263607,-0.17900184,-0.11302009,0.08869513,0.0006791 0,0.00057515,0.00144601,0.00087334,-0.00292571,-0.00176169,-0.00469457 ,0.00231081,0.00146727,0.00009355,-0.00001867,-0.00042404,0.00043605,0 .00007180,-0.00050732,0.00769189,0.00615035,-0.00502546,-0.00014744,0. 00122230,-0.00054371,0.00002532,-0.00002261,0.00017284,0.00007429,0.00 007612,0.00016145,0.00023029,-0.00115549,-0.00366256,0.00052325,-0.000 10049,-0.00118447,-0.00001214,-0.00017298,-0.00021415,0.19249237,-0.00 177375,0.01068226,-0.00433465,-0.10959118,-0.16167404,0.08648510,0.004 23809,0.00090916,0.00006535,-0.00039839,-0.00506216,-0.00099093,0.0014 6939,0.00089225,0.00232279,-0.00022341,0.00004315,0.00023929,-0.000093 29,0.00025252,-0.00010520,-0.01942435,-0.01389896,0.01213411,-0.000962 56,0.00208658,-0.00225619,-0.00006424,-0.00006436,0.00010829,0.0000915 7,0.00003146,0.00025027,-0.00021653,-0.00332472,-0.00703215,0.00075020 ,0.00033320,0.00010158,0.00017256,-0.00014792,-0.00027377,0.12611169,0 .17049723,-0.01222241,0.00378512,0.00311563,0.10318605,0.08950669,-0.0 7869117,0.00438955,0.00275935,0.00468236,-0.00124363,-0.00733453,-0.00 276043,-0.00114266,0.00075987,0.00635962,-0.00006080,-0.00026914,-0.00 077090,-0.00050685,-0.00003034,-0.00038941,0.00134277,0.00081055,0.000 43644,-0.00440988,0.00705493,-0.00454288,0.00012585,-0.00014602,0.0005 2086,0.00038939,0.00020784,0.00080701,0.00131422,-0.00974534,-0.018095 28,-0.00001092,0.00031161,0.00049629,-0.00018681,-0.00015071,0.0000907 5,-0.09119727,-0.08715117,0.08804404,-0.00315979,0.00447117,-0.0019976 8,0.00312199,0.00127204,0.00114281,-0.28172276,0.01416839,0.12310051,- 0.01819350,-0.00325235,0.00693544,-0.00004544,-0.00005571,-0.00017262, -0.00056507,-0.00350635,0.00261126,-0.00763434,-0.00093080,0.00386726, 0.00035228,0.00000938,-0.00045691,-0.00186536,0.00230535,-0.00728775,0 .00076645,0.00045726,-0.00084517,-0.00006873,0.00024083,-0.00034434,0. 00089589,-0.00219473,-0.00184725,-0.00005488,0.00003130,0.00020261,0.0 0013752,0.00001328,0.00028100,0.00019693,-0.00008579,0.00023340,0.3078 3880,0.00194603,-0.00099824,-0.00036441,-0.00237664,-0.00154355,0.0008 8852,0.01078215,-0.05939006,-0.01003133,-0.02219204,0.00942454,0.01134 490,0.00014966,0.00018215,-0.00045565,-0.00267393,-0.00324461,-0.00082 858,0.02466116,0.00137242,-0.01251866,0.00017371,0.00033621,-0.0002443 4,0.00139079,-0.00117318,0.00304238,-0.00038979,0.00008583,-0.00083644 ,-0.00010632,-0.00009275,0.00007567,-0.00003072,0.00102690,0.00137984, 0.00007383,0.00001565,0.00002896,-0.00000048,-0.00003318,-0.00008729,0 .00153587,-0.00155565,-0.00036872,-0.01294326,0.05558753,-0.00563563,0 .00485314,-0.00277902,0.00514557,0.00069006,0.00468404,0.13617122,-0.0 0310330,-0.07823104,-0.00697255,-0.01072456,0.00311621,-0.00021870,0.0 0016576,-0.00077224,-0.00039852,-0.00129349,0.00636750,0.00148419,0.00 022465,0.00047972,-0.00040912,-0.00030200,-0.00039123,-0.00519589,0.00 829377,-0.01815342,0.00019751,-0.00024501,0.00049940,-0.00024576,-0.00 000175,0.00008148,0.00112436,-0.00825587,-0.00452728,-0.00000009,0.000 19324,0.00051426,0.00043409,0.00009292,0.00081181,-0.00005810,0.000437 28,0.00069708,-0.12542257,0.00897516,0.08760271||-0.00004689,0.0000255 5,-0.00001679,0.00011839,-0.00005406,0.00001297,-0.00002824,-0.0000172 0,-0.00002336,0.00002284,0.00000616,0.00002684,0.00000858,0.00002604,0 .00001213,-0.00003032,0.00000909,-0.00000645,0.00001321,0.00000555,0.0 0000232,-0.00002024,-0.00001073,-0.00000476,-0.00004474,0.00011988,0.0 0000554,-0.00002075,0.00000937,-0.00000473,-0.00000231,-0.00000550,-0. 00000563,0.00005709,-0.00009292,0.00001677,-0.00000699,-0.00002295,-0. 00000979,0.00000473,-0.00001433,-0.00000151,-0.00002912,0.00002199,-0. 00000684,0.00000475,-0.00000594,0.00000331|||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 09:06:17 2014.