Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4056. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.ch k Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) 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; ------------------------------ Higher level chair calculation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62295 0.86885 0. H 0.44543 1.05765 0.00464 H -1.03172 1.28516 0.9171 C -1.26162 1.54998 -1.18453 H -2.32175 1.39302 -1.28959 C -0.62295 2.2954 -2.06055 H -1.12938 2.75937 -2.88529 H 0.43489 2.47133 -1.99155 C -0.87967 -0.66057 0. H -1.94805 -0.84937 0.00464 H -0.4709 -1.07688 0.9171 C -0.241 -1.3417 -1.18453 H 0.81913 -1.18474 -1.28959 C -0.87967 -2.08712 -2.06055 H -0.37324 -2.55109 -2.88529 H -1.93751 -2.26305 -1.99155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5083 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5508 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0768 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3157 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0733 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0746 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.087 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5083 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3157 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4615 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.9836 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.5498 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.2943 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.389 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 112.0405 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.3201 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.9751 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 119.7048 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.8381 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.8623 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.2994 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 109.5498 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 108.389 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 112.0405 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.4615 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9836 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.2943 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.3201 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.9751 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.7048 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8381 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8623 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2994 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 178.2065 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.8382 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -64.0447 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 115.9106 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 56.1091 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -123.9356 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 179.4797 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 62.5045 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -58.1756 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 62.5045 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -54.4707 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -175.1508 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -58.1756 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -175.1508 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 64.1692 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.8391 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.3267 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.1143 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.7198 calculate D2E/DX2 analytically ! ! D20 D(1,9,12,13) 56.1091 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,14) -123.9356 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 178.2065 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -1.8382 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -64.0447 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 115.9106 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -179.8391 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 0.3267 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 0.1143 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -179.7198 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622951 0.868852 0.000000 2 1 0 0.445432 1.057650 0.004642 3 1 0 -1.031717 1.285161 0.917101 4 6 0 -1.261620 1.549977 -1.184529 5 1 0 -2.321755 1.393021 -1.289589 6 6 0 -0.622951 2.295398 -2.060549 7 1 0 -1.129382 2.759368 -2.885290 8 1 0 0.434893 2.471331 -1.991553 9 6 0 -0.879671 -0.660574 0.000000 10 1 0 -1.948054 -0.849372 0.004642 11 1 0 -0.470905 -1.076883 0.917101 12 6 0 -0.241002 -1.341699 -1.184529 13 1 0 0.819133 -1.184743 -1.289589 14 6 0 -0.879671 -2.087120 -2.060549 15 1 0 -0.373240 -2.551090 -2.885290 16 1 0 -1.937515 -2.263053 -1.991553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084946 0.000000 3 H 1.086958 1.751089 0.000000 4 C 1.508290 2.137882 2.130688 0.000000 5 H 2.196299 3.073244 2.558381 1.076828 0.000000 6 C 2.506172 2.634099 3.170815 1.315660 2.072341 7 H 3.486463 3.705076 4.079338 2.091101 2.415558 8 H 2.766452 2.446099 3.466729 2.092448 3.042140 9 C 1.550822 2.169842 2.156404 2.536835 2.821329 10 H 2.169842 3.060312 2.495694 2.764452 2.615915 11 H 2.156404 2.495694 2.427707 3.455788 3.794147 12 C 2.536835 2.764452 3.455788 3.066505 3.437916 13 H 2.821329 2.615915 3.794147 3.437916 4.063255 14 C 3.612414 3.988796 4.501311 3.760555 3.845175 15 H 4.481435 4.695203 5.441378 4.527754 4.679635 16 H 3.937409 4.548659 4.676597 3.955669 3.742629 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074591 1.824469 0.000000 9 C 3.612414 4.481435 3.937409 0.000000 10 H 3.988796 4.695203 4.548659 1.084946 0.000000 11 H 4.501311 5.441378 4.676597 1.086958 1.751089 12 C 3.760555 4.527754 3.955669 1.508290 2.137882 13 H 3.845175 4.679635 3.742629 2.196299 3.073244 14 C 4.390031 4.922499 4.744714 2.506172 2.634099 15 H 4.922499 5.364020 5.164935 3.486463 3.705076 16 H 4.744714 5.164935 5.295537 2.766452 2.446099 11 12 13 14 15 11 H 0.000000 12 C 2.130688 0.000000 13 H 2.558381 1.076828 0.000000 14 C 3.170815 1.315660 2.072341 0.000000 15 H 4.079338 2.091101 2.415558 1.073284 0.000000 16 H 3.466729 2.092448 3.042140 1.074591 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128360 0.764713 1.074572 2 1 0 1.196743 0.953511 1.079214 3 1 0 -0.280406 1.181022 1.991673 4 6 0 -0.510309 1.445838 -0.109957 5 1 0 -1.570444 1.288882 -0.215017 6 6 0 0.128360 2.191259 -0.985977 7 1 0 -0.378071 2.655229 -1.810718 8 1 0 1.186204 2.367192 -0.916981 9 6 0 -0.128360 -0.764713 1.074572 10 1 0 -1.196743 -0.953511 1.079214 11 1 0 0.280406 -1.181022 1.991673 12 6 0 0.510309 -1.445838 -0.109957 13 1 0 1.570444 -1.288882 -0.215017 14 6 0 -0.128360 -2.191259 -0.985977 15 1 0 0.378071 -2.655229 -1.810718 16 1 0 -1.186204 -2.367192 -0.916981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446524 2.1866125 1.7839118 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382937853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608514118 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978220. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.52D-02 7.47D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 5.88D-03 1.66D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.13D-04 2.47D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.62D-06 3.00D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.49D-09 1.79D-05. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.29D-11 7.19D-07. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.52D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 144 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17975 -10.17974 -10.16735 Alpha occ. eigenvalues -- -10.16735 -0.81021 -0.76656 -0.71253 -0.63020 Alpha occ. eigenvalues -- -0.55488 -0.55253 -0.46845 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.43000 -0.39516 -0.36990 -0.35443 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25226 -0.25083 Alpha virt. eigenvalues -- 0.02964 0.03181 0.11461 0.11643 0.13432 Alpha virt. eigenvalues -- 0.14773 0.15775 0.17840 0.18517 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20364 0.23873 0.29404 0.31165 Alpha virt. eigenvalues -- 0.36929 0.39080 0.48914 0.49286 0.51608 Alpha virt. eigenvalues -- 0.53756 0.53780 0.58478 0.62044 0.63269 Alpha virt. eigenvalues -- 0.65864 0.66187 0.68780 0.68809 0.71674 Alpha virt. eigenvalues -- 0.75680 0.77662 0.81314 0.86271 0.86397 Alpha virt. eigenvalues -- 0.86836 0.88986 0.90592 0.92551 0.93765 Alpha virt. eigenvalues -- 0.95163 0.96171 0.99101 0.99548 1.11883 Alpha virt. eigenvalues -- 1.12333 1.17491 1.24866 1.33247 1.36263 Alpha virt. eigenvalues -- 1.38604 1.48142 1.49711 1.61342 1.63269 Alpha virt. eigenvalues -- 1.67990 1.71174 1.76379 1.86875 1.89633 Alpha virt. eigenvalues -- 1.90127 1.96647 1.99659 2.00472 2.03516 Alpha virt. eigenvalues -- 2.13809 2.17523 2.21715 2.24348 2.26908 Alpha virt. eigenvalues -- 2.34655 2.37856 2.46502 2.48198 2.52279 Alpha virt. eigenvalues -- 2.60263 2.61665 2.78685 2.81646 2.89448 Alpha virt. eigenvalues -- 2.91909 4.09941 4.16416 4.19591 4.36677 Alpha virt. eigenvalues -- 4.38874 4.51838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063883 0.369606 0.363075 0.400153 -0.060781 -0.033107 2 H 0.369606 0.595010 -0.034808 -0.039294 0.005627 -0.006834 3 H 0.363075 -0.034808 0.599557 -0.035181 -0.001325 0.000450 4 C 0.400153 -0.039294 -0.035181 4.737514 0.369080 0.697563 5 H -0.060781 0.005627 -0.001325 0.369080 0.614492 -0.048272 6 C -0.033107 -0.006834 0.000450 0.697563 -0.048272 4.993677 7 H 0.005537 0.000044 -0.000230 -0.023835 -0.009170 0.365811 8 H -0.014285 0.007303 0.000217 -0.034892 0.006736 0.370073 9 C 0.339684 -0.037146 -0.036524 -0.048086 -0.001661 -0.000997 10 H -0.037146 0.005347 -0.002655 -0.005945 0.004147 0.000194 11 H -0.036524 -0.002655 -0.003046 0.005061 -0.000050 -0.000107 12 C -0.048086 -0.005945 0.005061 0.002089 -0.000606 0.001583 13 H -0.001661 0.004147 -0.000050 -0.000606 0.000046 0.000304 14 C -0.000997 0.000194 -0.000107 0.001583 0.000304 -0.000214 15 H -0.000152 0.000004 0.000004 -0.000030 0.000001 0.000015 16 H 0.000264 0.000017 -0.000009 -0.000019 0.000022 0.000009 7 8 9 10 11 12 1 C 0.005537 -0.014285 0.339684 -0.037146 -0.036524 -0.048086 2 H 0.000044 0.007303 -0.037146 0.005347 -0.002655 -0.005945 3 H -0.000230 0.000217 -0.036524 -0.002655 -0.003046 0.005061 4 C -0.023835 -0.034892 -0.048086 -0.005945 0.005061 0.002089 5 H -0.009170 0.006736 -0.001661 0.004147 -0.000050 -0.000606 6 C 0.365811 0.370073 -0.000997 0.000194 -0.000107 0.001583 7 H 0.571819 -0.046164 -0.000152 0.000004 0.000004 -0.000030 8 H -0.046164 0.578667 0.000264 0.000017 -0.000009 -0.000019 9 C -0.000152 0.000264 5.063883 0.369606 0.363075 0.400153 10 H 0.000004 0.000017 0.369606 0.595010 -0.034808 -0.039294 11 H 0.000004 -0.000009 0.363075 -0.034808 0.599557 -0.035181 12 C -0.000030 -0.000019 0.400153 -0.039294 -0.035181 4.737514 13 H 0.000001 0.000022 -0.060781 0.005627 -0.001325 0.369080 14 C 0.000015 0.000009 -0.033107 -0.006834 0.000450 0.697563 15 H 0.000000 0.000000 0.005537 0.000044 -0.000230 -0.023835 16 H 0.000000 0.000000 -0.014285 0.007303 0.000217 -0.034892 13 14 15 16 1 C -0.001661 -0.000997 -0.000152 0.000264 2 H 0.004147 0.000194 0.000004 0.000017 3 H -0.000050 -0.000107 0.000004 -0.000009 4 C -0.000606 0.001583 -0.000030 -0.000019 5 H 0.000046 0.000304 0.000001 0.000022 6 C 0.000304 -0.000214 0.000015 0.000009 7 H 0.000001 0.000015 0.000000 0.000000 8 H 0.000022 0.000009 0.000000 0.000000 9 C -0.060781 -0.033107 0.005537 -0.014285 10 H 0.005627 -0.006834 0.000044 0.007303 11 H -0.001325 0.000450 -0.000230 0.000217 12 C 0.369080 0.697563 -0.023835 -0.034892 13 H 0.614492 -0.048272 -0.009170 0.006736 14 C -0.048272 4.993677 0.365811 0.370073 15 H -0.009170 0.365811 0.571819 -0.046164 16 H 0.006736 0.370073 -0.046164 0.578667 Mulliken charges: 1 1 C -0.309464 2 H 0.139383 3 H 0.145568 4 C -0.025156 5 H 0.121410 6 C -0.340148 7 H 0.136346 8 H 0.132061 9 C -0.309464 10 H 0.139383 11 H 0.145568 12 C -0.025156 13 H 0.121410 14 C -0.340148 15 H 0.136346 16 H 0.132061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024512 4 C 0.096254 6 C -0.071742 9 C -0.024512 12 C 0.096254 14 C -0.071742 APT charges: 1 1 C -0.849425 2 H 0.348464 3 H 0.473863 4 C -0.706757 5 H 0.355061 6 C -0.573723 7 H 0.569134 8 H 0.383383 9 C -0.849425 10 H 0.348464 11 H 0.473863 12 C -0.706757 13 H 0.355061 14 C -0.573723 15 H 0.569134 16 H 0.383383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027098 4 C -0.351696 6 C 0.378794 9 C -0.027098 12 C -0.351696 14 C 0.378794 Electronic spatial extent (au): = 733.6357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4319 Tot= 0.4319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7818 YY= -40.3670 ZZ= -37.4090 XY= 0.4718 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0708 YY= -2.5144 ZZ= 0.4436 XY= 0.4718 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3302 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5960 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0750 XYZ= 0.5289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.8319 YYYY= -688.9515 ZZZZ= -249.8997 XXXY= 9.4243 XXXZ= 0.0000 YYYX= 14.6731 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.3031 XXZZ= -59.4183 YYZZ= -137.7104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5396 N-N= 2.187382937853D+02 E-N=-9.797446762994D+02 KE= 2.325023078082D+02 Symmetry A KE= 1.173237697647D+02 Symmetry B KE= 1.151785380435D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.082 15.231 75.913 0.000 0.000 90.827 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008281619 -0.006282360 -0.008550864 2 1 0.007966417 0.002217710 0.000512630 3 1 -0.002363267 0.003029307 0.007535514 4 6 0.001950505 -0.009401273 0.017438309 5 1 -0.010212277 -0.001348664 -0.001339152 6 6 0.004474426 0.006780018 -0.008531822 7 1 -0.004580953 0.004444116 -0.007800202 8 1 0.009816643 0.001637742 0.000735587 9 6 0.008281619 0.006282360 -0.008550864 10 1 -0.007966417 -0.002217710 0.000512630 11 1 0.002363267 -0.003029307 0.007535514 12 6 -0.001950505 0.009401273 0.017438309 13 1 0.010212277 0.001348664 -0.001339152 14 6 -0.004474426 -0.006780018 -0.008531822 15 1 0.004580953 -0.004444116 -0.007800202 16 1 -0.009816643 -0.001637742 0.000735587 ------------------------------------------------------------------- Cartesian Forces: Max 0.017438309 RMS 0.006968669 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022389371 RMS 0.005363788 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00176 0.00231 0.00304 0.01911 0.01961 Eigenvalues --- 0.03187 0.03262 0.03986 0.04024 0.04215 Eigenvalues --- 0.04525 0.04530 0.04610 0.07492 0.08049 Eigenvalues --- 0.10491 0.10939 0.11090 0.11417 0.11706 Eigenvalues --- 0.11951 0.13421 0.13760 0.16451 0.17237 Eigenvalues --- 0.19494 0.20824 0.27028 0.30975 0.31483 Eigenvalues --- 0.35272 0.35319 0.36098 0.36268 0.38070 Eigenvalues --- 0.38090 0.38769 0.38775 0.39251 0.39259 Eigenvalues --- 0.70791 0.70897 Eigenvectors required to have negative eigenvalues: D25 D4 D21 D6 D23 1 -0.23571 -0.23571 -0.23256 -0.23256 -0.22949 D2 D24 D3 D20 D5 1 -0.22949 -0.22232 -0.22232 -0.21917 -0.21917 RFO step: Lambda0=1.761935082D-03 Lambda=-4.16713510D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.22285166 RMS(Int)= 0.25355124 Iteration 2 RMS(Cart)= 0.21552691 RMS(Int)= 0.14340303 Iteration 3 RMS(Cart)= 0.20223337 RMS(Int)= 0.03920806 Iteration 4 RMS(Cart)= 0.05637699 RMS(Int)= 0.00134217 Iteration 5 RMS(Cart)= 0.00281005 RMS(Int)= 0.00007123 Iteration 6 RMS(Cart)= 0.00000287 RMS(Int)= 0.00007121 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007121 ClnCor: largest displacement from symmetrization is 1.64D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 0.00823 0.00000 0.00236 0.00236 2.05261 R2 2.05405 0.00841 0.00000 0.00452 0.00452 2.05857 R3 2.85025 -0.00006 0.00000 0.00822 0.00822 2.85847 R4 2.93063 0.00086 0.00000 -0.02819 -0.02819 2.90244 R5 2.03491 0.01038 0.00000 0.00050 0.00050 2.03541 R6 2.48624 0.02239 0.00000 0.00301 0.00301 2.48925 R7 2.02821 0.01008 0.00000 0.00137 0.00137 2.02958 R8 2.03068 0.00998 0.00000 0.00255 0.00255 2.03323 R9 2.05025 0.00823 0.00000 0.00236 0.00236 2.05261 R10 2.05405 0.00841 0.00000 0.00452 0.00452 2.05857 R11 2.85025 -0.00006 0.00000 0.00822 0.00822 2.85847 R12 2.03491 0.01038 0.00000 0.00050 0.00050 2.03541 R13 2.48624 0.02239 0.00000 0.00301 0.00301 2.48925 R14 2.02821 0.01008 0.00000 0.00137 0.00137 2.02958 R15 2.03068 0.00998 0.00000 0.00255 0.00255 2.03323 A1 1.87556 0.00004 0.00000 -0.01226 -0.01230 1.86326 A2 1.91958 -0.00150 0.00000 -0.00632 -0.00637 1.91321 A3 1.91200 -0.00051 0.00000 0.00808 0.00809 1.92010 A4 1.90755 -0.00075 0.00000 -0.00212 -0.00217 1.90537 A5 1.89174 -0.00145 0.00000 0.00559 0.00558 1.89733 A6 1.95548 0.00401 0.00000 0.00637 0.00636 1.96183 A7 2.01271 -0.00044 0.00000 0.00623 0.00600 2.01871 A8 2.18123 0.00161 0.00000 -0.00609 -0.00631 2.17492 A9 2.08924 -0.00117 0.00000 -0.00016 -0.00039 2.08885 A10 2.12648 0.00033 0.00000 -0.00141 -0.00142 2.12506 A11 2.12690 -0.00024 0.00000 0.00192 0.00192 2.12882 A12 2.02981 -0.00009 0.00000 -0.00052 -0.00052 2.02929 A13 1.91200 -0.00051 0.00000 0.00808 0.00809 1.92010 A14 1.89174 -0.00145 0.00000 0.00559 0.00558 1.89733 A15 1.95548 0.00401 0.00000 0.00637 0.00636 1.96183 A16 1.87556 0.00004 0.00000 -0.01226 -0.01230 1.86326 A17 1.91958 -0.00150 0.00000 -0.00632 -0.00637 1.91321 A18 1.90755 -0.00075 0.00000 -0.00212 -0.00217 1.90537 A19 2.01271 -0.00044 0.00000 0.00623 0.00600 2.01871 A20 2.18123 0.00161 0.00000 -0.00609 -0.00631 2.17492 A21 2.08924 -0.00117 0.00000 -0.00016 -0.00039 2.08885 A22 2.12648 0.00033 0.00000 -0.00141 -0.00142 2.12506 A23 2.12690 -0.00024 0.00000 0.00192 0.00192 2.12882 A24 2.02981 -0.00009 0.00000 -0.00052 -0.00052 2.02929 D1 3.11029 0.00074 0.00000 -0.64099 -0.64100 2.46929 D2 -0.03208 0.00077 0.00000 -0.68073 -0.68079 -0.71287 D3 -1.11779 -0.00054 0.00000 -0.66086 -0.66081 -1.77860 D4 2.02302 -0.00051 0.00000 -0.70060 -0.70061 1.32242 D5 0.97929 -0.00029 0.00000 -0.65120 -0.65117 0.32812 D6 -2.16308 -0.00026 0.00000 -0.69094 -0.69096 -2.85404 D7 3.13251 -0.00094 0.00000 -0.62017 -0.62020 2.51231 D8 1.09091 0.00012 0.00000 -0.61315 -0.61315 0.47776 D9 -1.01535 -0.00049 0.00000 -0.61822 -0.61823 -1.63359 D10 1.09091 0.00012 0.00000 -0.61315 -0.61315 0.47776 D11 -0.95069 0.00118 0.00000 -0.60612 -0.60609 -1.55679 D12 -3.05696 0.00057 0.00000 -0.61119 -0.61118 2.61505 D13 -1.01535 -0.00049 0.00000 -0.61822 -0.61823 -1.63359 D14 -3.05696 0.00057 0.00000 -0.61119 -0.61118 2.61505 D15 1.11996 -0.00004 0.00000 -0.61627 -0.61626 0.50370 D16 -3.13878 -0.00001 0.00000 0.05415 0.05412 -3.08467 D17 0.00570 -0.00006 0.00000 0.05890 0.05886 0.06457 D18 0.00200 0.00002 0.00000 0.01279 0.01283 0.01483 D19 -3.13670 -0.00003 0.00000 0.01754 0.01758 -3.11912 D20 0.97929 -0.00029 0.00000 -0.65120 -0.65117 0.32812 D21 -2.16308 -0.00026 0.00000 -0.69094 -0.69096 -2.85404 D22 3.11029 0.00074 0.00000 -0.64099 -0.64100 2.46929 D23 -0.03208 0.00077 0.00000 -0.68073 -0.68079 -0.71287 D24 -1.11779 -0.00054 0.00000 -0.66086 -0.66081 -1.77860 D25 2.02302 -0.00051 0.00000 -0.70060 -0.70061 1.32242 D26 -3.13878 -0.00001 0.00000 0.05415 0.05412 -3.08467 D27 0.00570 -0.00006 0.00000 0.05890 0.05886 0.06457 D28 0.00200 0.00002 0.00000 0.01279 0.01283 0.01483 D29 -3.13670 -0.00003 0.00000 0.01754 0.01758 -3.11912 Item Value Threshold Converged? Maximum Force 0.022389 0.000450 NO RMS Force 0.005364 0.000300 NO Maximum Displacement 1.592434 0.001800 NO RMS Displacement 0.651069 0.001200 NO Predicted change in Energy= 7.611753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628476 0.862204 -0.085671 2 1 0 0.388985 1.073925 0.230179 3 1 0 -1.287716 1.323001 0.649006 4 6 0 -0.880261 1.487057 -1.440010 5 1 0 -1.479075 0.903450 -2.118943 6 6 0 -0.459689 2.681476 -1.802834 7 1 0 -0.708597 3.102000 -2.759233 8 1 0 0.157093 3.287190 -1.162260 9 6 0 -0.874145 -0.653925 -0.085671 10 1 0 -1.891606 -0.865646 0.230179 11 1 0 -0.214906 -1.114722 0.649006 12 6 0 -0.622360 -1.278778 -1.440010 13 1 0 -0.023546 -0.695171 -2.118943 14 6 0 -1.042933 -2.473197 -1.802834 15 1 0 -0.794025 -2.893721 -2.759233 16 1 0 -1.659715 -3.078911 -1.162260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086193 0.000000 3 H 1.089349 1.746075 0.000000 4 C 1.512637 2.138036 2.134695 0.000000 5 H 2.204408 3.006175 2.806098 1.077091 0.000000 6 C 2.507367 2.727198 2.922773 1.317254 2.073752 7 H 3.488702 3.775495 3.887970 2.092333 2.416036 8 H 2.767078 2.625110 3.037466 2.096122 3.045408 9 C 1.535904 2.163498 2.149192 2.533393 2.631645 10 H 2.163498 2.993832 2.308738 3.057379 2.969555 11 H 2.149192 2.308738 2.663346 3.402343 3.651395 12 C 2.533393 3.057379 3.402343 2.777834 2.440703 13 H 2.631645 2.969555 3.651395 2.440703 2.161979 14 C 3.774298 4.331928 4.525766 3.980165 3.419340 15 H 4.613276 5.106693 5.444315 4.575916 3.911237 16 H 4.213655 4.835505 4.774505 4.640341 4.099643 6 7 8 9 10 6 C 0.000000 7 H 1.074009 0.000000 8 H 1.075940 1.825935 0.000000 9 C 3.774298 4.613276 4.213655 0.000000 10 H 4.331928 5.106693 4.835505 1.086193 0.000000 11 H 4.525766 5.444315 4.774505 1.089349 1.746075 12 C 3.980165 4.575916 4.640341 1.512637 2.138036 13 H 3.419340 3.911237 4.099643 2.204408 3.006175 14 C 5.187564 5.666507 5.918822 2.507367 2.727198 15 H 5.666507 5.996329 6.454349 3.488702 3.775495 16 H 5.918822 6.454349 6.620275 2.767078 2.625110 11 12 13 14 15 11 H 0.000000 12 C 2.134695 0.000000 13 H 2.806098 1.077091 0.000000 14 C 2.922773 1.317254 2.073752 0.000000 15 H 3.887970 2.092333 2.416036 1.074009 0.000000 16 H 3.037466 2.096122 3.045408 1.075940 1.825935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135912 0.755830 1.007040 2 1 0 0.753475 1.293458 1.322890 3 1 0 -0.910772 0.971518 1.741717 4 6 0 -0.580934 1.261588 -0.347300 5 1 0 -0.951925 0.512227 -1.026232 6 6 0 -0.580934 2.527888 -0.710124 7 1 0 -0.955380 2.841873 -1.666523 8 1 0 -0.200338 3.304070 -0.069549 9 6 0 0.135912 -0.755830 1.007040 10 1 0 -0.753475 -1.293458 1.322890 11 1 0 0.910772 -0.971518 1.741717 12 6 0 0.580934 -1.261588 -0.347300 13 1 0 0.951925 -0.512227 -1.026232 14 6 0 0.580934 -2.527888 -0.710124 15 1 0 0.955380 -2.841873 -1.666523 16 1 0 0.200338 -3.304070 -0.069549 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9474911 1.8541415 1.5676134 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7424645105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990460 0.000000 0.000000 -0.137797 Ang= -15.84 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597951783 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003162230 -0.001101906 -0.007057134 2 1 0.006391566 0.002832128 0.001967694 3 1 -0.001907145 0.003437911 0.004663903 4 6 -0.005246694 -0.004662986 0.013773917 5 1 -0.007172741 -0.001302342 -0.005426333 6 6 0.004310317 0.008873497 -0.005000665 7 1 -0.001570289 0.003633241 -0.008637844 8 1 0.004922140 0.005499055 0.005716461 9 6 0.003162230 0.001101906 -0.007057134 10 1 -0.006391566 -0.002832128 0.001967694 11 1 0.001907145 -0.003437911 0.004663903 12 6 0.005246694 0.004662986 0.013773917 13 1 0.007172741 0.001302342 -0.005426333 14 6 -0.004310317 -0.008873497 -0.005000665 15 1 0.001570289 -0.003633241 -0.008637844 16 1 -0.004922140 -0.005499055 0.005716461 ------------------------------------------------------------------- Cartesian Forces: Max 0.013773917 RMS 0.005672668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020954209 RMS 0.006695984 Search for a saddle point. Step number 2 out of a maximum of 78 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 --- 0.00208 0.00231 0.00333 0.01911 0.01963 Eigenvalues --- 0.03187 0.03263 0.03986 0.04025 0.04215 Eigenvalues --- 0.04525 0.04532 0.04617 0.07492 0.08048 Eigenvalues --- 0.10490 0.10939 0.11089 0.11416 0.11704 Eigenvalues --- 0.11951 0.13417 0.13760 0.16451 0.17252 Eigenvalues --- 0.19538 0.20823 0.27069 0.30975 0.31535 Eigenvalues --- 0.35272 0.35319 0.36098 0.36268 0.38071 Eigenvalues --- 0.38090 0.38769 0.38775 0.39251 0.39259 Eigenvalues --- 0.70791 0.70897 Eigenvectors required to have negative eigenvalues: D25 D4 D21 D6 D23 1 0.30561 0.30561 0.29602 0.29602 0.28675 D2 D24 D3 D20 D5 1 0.28675 0.28023 0.28023 0.27064 0.27064 RFO step: Lambda0=6.292219629D-03 Lambda=-1.13217772D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.25459945 RMS(Int)= 0.07123856 Iteration 2 RMS(Cart)= 0.11681614 RMS(Int)= 0.00537029 Iteration 3 RMS(Cart)= 0.01071855 RMS(Int)= 0.00071299 Iteration 4 RMS(Cart)= 0.00004007 RMS(Int)= 0.00071267 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071267 ClnCor: largest displacement from symmetrization is 1.83D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05261 0.00711 0.00000 0.02044 0.02044 2.07304 R2 2.05857 0.00575 0.00000 0.01677 0.01677 2.07534 R3 2.85847 0.00539 0.00000 0.01360 0.01360 2.87207 R4 2.90244 0.01644 0.00000 0.03140 0.03140 2.93384 R5 2.03541 0.00811 0.00000 0.01894 0.01894 2.05434 R6 2.48925 0.02095 0.00000 0.03035 0.03035 2.51960 R7 2.02958 0.00948 0.00000 0.02268 0.02268 2.05226 R8 2.03323 0.00932 0.00000 0.02315 0.02315 2.05638 R9 2.05261 0.00711 0.00000 0.02044 0.02044 2.07304 R10 2.05857 0.00575 0.00000 0.01677 0.01677 2.07534 R11 2.85847 0.00539 0.00000 0.01360 0.01360 2.87207 R12 2.03541 0.00811 0.00000 0.01894 0.01894 2.05434 R13 2.48925 0.02095 0.00000 0.03035 0.03035 2.51960 R14 2.02958 0.00948 0.00000 0.02268 0.02268 2.05226 R15 2.03323 0.00932 0.00000 0.02315 0.02315 2.05638 A1 1.86326 0.00152 0.00000 -0.03097 -0.03204 1.83121 A2 1.91321 -0.00390 0.00000 -0.00487 -0.00687 1.90634 A3 1.92010 -0.00583 0.00000 -0.01660 -0.01846 1.90164 A4 1.90537 -0.00849 0.00000 -0.05737 -0.05766 1.84772 A5 1.89733 -0.00305 0.00000 -0.01145 -0.01034 1.88699 A6 1.96183 0.01883 0.00000 0.11330 0.11247 2.07430 A7 2.01871 0.00178 0.00000 0.02669 0.02629 2.04500 A8 2.17492 0.00101 0.00000 -0.00420 -0.00456 2.17035 A9 2.08885 -0.00279 0.00000 -0.02425 -0.02458 2.06428 A10 2.12506 0.00025 0.00000 -0.00205 -0.00205 2.12301 A11 2.12882 -0.00007 0.00000 0.00134 0.00134 2.13016 A12 2.02929 -0.00018 0.00000 0.00072 0.00072 2.03000 A13 1.92010 -0.00583 0.00000 -0.01660 -0.01846 1.90164 A14 1.89733 -0.00305 0.00000 -0.01145 -0.01034 1.88699 A15 1.96183 0.01883 0.00000 0.11330 0.11247 2.07430 A16 1.86326 0.00152 0.00000 -0.03097 -0.03204 1.83121 A17 1.91321 -0.00390 0.00000 -0.00487 -0.00687 1.90634 A18 1.90537 -0.00849 0.00000 -0.05737 -0.05766 1.84772 A19 2.01871 0.00178 0.00000 0.02669 0.02629 2.04500 A20 2.17492 0.00101 0.00000 -0.00420 -0.00456 2.17035 A21 2.08885 -0.00279 0.00000 -0.02425 -0.02458 2.06428 A22 2.12506 0.00025 0.00000 -0.00205 -0.00205 2.12301 A23 2.12882 -0.00007 0.00000 0.00134 0.00134 2.13016 A24 2.02929 -0.00018 0.00000 0.00072 0.00072 2.03000 D1 2.46929 0.00432 0.00000 -0.29125 -0.29094 2.17836 D2 -0.71287 0.00407 0.00000 -0.34243 -0.34265 -1.05552 D3 -1.77860 -0.00092 0.00000 -0.36416 -0.36281 -2.14141 D4 1.32242 -0.00117 0.00000 -0.41534 -0.41452 0.90789 D5 0.32812 0.00163 0.00000 -0.34442 -0.34528 -0.01716 D6 -2.85404 0.00138 0.00000 -0.39559 -0.39699 3.03215 D7 2.51231 -0.00226 0.00000 -0.03424 -0.03453 2.47778 D8 0.47776 0.00094 0.00000 0.01893 0.01900 0.49676 D9 -1.63359 0.00160 0.00000 0.02616 0.02595 -1.60764 D10 0.47776 0.00094 0.00000 0.01893 0.01900 0.49676 D11 -1.55679 0.00414 0.00000 0.07210 0.07252 -1.48427 D12 2.61505 0.00480 0.00000 0.07933 0.07947 2.69452 D13 -1.63359 0.00160 0.00000 0.02616 0.02595 -1.60764 D14 2.61505 0.00480 0.00000 0.07933 0.07947 2.69452 D15 0.50370 0.00547 0.00000 0.08655 0.08643 0.59013 D16 -3.08467 -0.00046 0.00000 0.05044 0.05002 -3.03465 D17 0.06457 -0.00037 0.00000 0.04909 0.04867 0.11324 D18 0.01483 -0.00062 0.00000 -0.00153 -0.00111 0.01372 D19 -3.11912 -0.00052 0.00000 -0.00288 -0.00246 -3.12158 D20 0.32812 0.00163 0.00000 -0.34442 -0.34528 -0.01716 D21 -2.85404 0.00138 0.00000 -0.39559 -0.39699 3.03215 D22 2.46929 0.00432 0.00000 -0.29125 -0.29094 2.17836 D23 -0.71287 0.00407 0.00000 -0.34243 -0.34265 -1.05552 D24 -1.77860 -0.00092 0.00000 -0.36416 -0.36281 -2.14141 D25 1.32242 -0.00117 0.00000 -0.41534 -0.41452 0.90789 D26 -3.08467 -0.00046 0.00000 0.05044 0.05002 -3.03465 D27 0.06457 -0.00037 0.00000 0.04909 0.04867 0.11324 D28 0.01483 -0.00062 0.00000 -0.00153 -0.00111 0.01372 D29 -3.11912 -0.00052 0.00000 -0.00288 -0.00246 -3.12158 Item Value Threshold Converged? Maximum Force 0.020954 0.000450 NO RMS Force 0.006696 0.000300 NO Maximum Displacement 0.806167 0.001800 NO RMS Displacement 0.338926 0.001200 NO Predicted change in Energy= 1.298072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540556 0.851242 -0.251037 2 1 0 0.500241 0.927893 0.087032 3 1 0 -1.126793 1.371436 0.518256 4 6 0 -0.714035 1.662121 -1.524722 5 1 0 -1.115968 1.144312 -2.391980 6 6 0 -0.502665 2.975467 -1.615141 7 1 0 -0.733422 3.528605 -2.520792 8 1 0 -0.085475 3.551260 -0.791383 9 6 0 -0.962066 -0.642963 -0.251037 10 1 0 -2.002863 -0.719614 0.087032 11 1 0 -0.375829 -1.163157 0.518256 12 6 0 -0.788587 -1.453842 -1.524722 13 1 0 -0.386654 -0.936033 -2.391980 14 6 0 -0.999957 -2.767188 -1.615141 15 1 0 -0.769200 -3.320326 -2.520792 16 1 0 -1.417147 -3.342981 -0.791383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097007 0.000000 3 H 1.098221 1.740668 0.000000 4 C 1.519833 2.147396 2.104431 0.000000 5 H 2.236208 2.967233 2.919106 1.087112 0.000000 6 C 2.524786 2.845307 2.741137 1.333315 2.081525 7 H 3.515289 3.884118 3.747524 2.115725 2.418220 8 H 2.790908 2.827849 2.747933 2.121725 3.068749 9 C 1.552521 2.172607 2.162580 2.645224 2.793148 10 H 2.172607 2.996633 2.307800 3.151427 3.225881 11 H 2.162580 2.307800 2.643503 3.502905 3.787043 12 C 2.645224 3.151427 3.502905 3.116855 2.758572 13 H 2.793148 3.225881 3.787043 2.758572 2.204481 14 C 3.894209 4.336082 4.657861 4.439449 3.989583 15 H 4.754582 5.143889 5.601457 5.081337 4.479937 16 H 4.318784 4.763229 4.901549 5.107172 4.773722 6 7 8 9 10 6 C 0.000000 7 H 1.086009 0.000000 8 H 1.088192 1.846944 0.000000 9 C 3.894209 4.754582 4.318784 0.000000 10 H 4.336082 5.143889 4.763229 1.097007 0.000000 11 H 4.657861 5.601457 4.901549 1.098221 1.740668 12 C 4.439449 5.081337 5.107172 1.519833 2.147396 13 H 3.989583 4.479937 4.773722 2.236208 2.967233 14 C 5.764146 6.366180 6.437207 2.524786 2.845307 15 H 6.366180 6.849025 7.118780 3.515289 3.884118 16 H 6.437207 7.118780 7.021674 2.790908 2.827849 11 12 13 14 15 11 H 0.000000 12 C 2.104431 0.000000 13 H 2.919106 1.087112 0.000000 14 C 2.741137 1.333315 2.081525 0.000000 15 H 3.747524 2.115725 2.418220 1.086009 0.000000 16 H 2.747933 2.121725 3.068749 1.088192 1.846944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089366 0.771099 0.855235 2 1 0 1.104761 1.012154 1.193305 3 1 0 -0.572080 1.191533 1.624529 4 6 0 -0.210754 1.544111 -0.418450 5 1 0 -0.525303 0.969015 -1.285708 6 6 0 -0.210754 2.874357 -0.508868 7 1 0 -0.526471 3.383802 -1.414519 8 1 0 0.109644 3.509125 0.314889 9 6 0 -0.089366 -0.771099 0.855235 10 1 0 -1.104761 -1.012154 1.193305 11 1 0 0.572080 -1.191533 1.624529 12 6 0 0.210754 -1.544111 -0.418450 13 1 0 0.525303 -0.969015 -1.285708 14 6 0 0.210754 -2.874357 -0.508868 15 1 0 0.526471 -3.383802 -1.414519 16 1 0 -0.109644 -3.509125 0.314889 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4096908 1.5264503 1.3660137 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0144239870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995688 0.000000 0.000000 0.092767 Ang= 10.65 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597205748 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002993453 0.002630708 -0.000090556 2 1 0.001787370 -0.000280107 -0.001812083 3 1 0.001438563 -0.003092098 0.002454109 4 6 -0.006302037 -0.003349062 0.001698487 5 1 -0.001241432 -0.000595794 -0.001422867 6 6 0.001961947 -0.000531555 -0.000825003 7 1 0.002190870 -0.000358804 -0.001209209 8 1 -0.001671521 0.000650351 0.001207122 9 6 -0.002993453 -0.002630708 -0.000090556 10 1 -0.001787370 0.000280107 -0.001812083 11 1 -0.001438563 0.003092098 0.002454109 12 6 0.006302037 0.003349062 0.001698487 13 1 0.001241432 0.000595794 -0.001422867 14 6 -0.001961947 0.000531555 -0.000825003 15 1 -0.002190870 0.000358804 -0.001209209 16 1 0.001671521 -0.000650351 0.001207122 ------------------------------------------------------------------- Cartesian Forces: Max 0.006302037 RMS 0.002176717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009312125 RMS 0.002353153 Search for a saddle point. Step number 3 out of a maximum of 78 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 --- -0.00583 0.00231 0.00328 0.01909 0.02021 Eigenvalues --- 0.03186 0.03351 0.03984 0.04031 0.04203 Eigenvalues --- 0.04521 0.04521 0.04665 0.07460 0.07997 Eigenvalues --- 0.10457 0.10933 0.11087 0.11403 0.11692 Eigenvalues --- 0.11934 0.13399 0.13737 0.16447 0.17266 Eigenvalues --- 0.19691 0.20802 0.27116 0.30972 0.31568 Eigenvalues --- 0.35272 0.35323 0.36097 0.36272 0.38062 Eigenvalues --- 0.38090 0.38767 0.38775 0.39251 0.39257 Eigenvalues --- 0.70790 0.70898 Eigenvectors required to have negative eigenvalues: D1 D22 D3 D24 D5 1 -0.31264 -0.31264 -0.29960 -0.29960 -0.29365 D20 D2 D23 D4 D25 1 -0.29365 -0.28146 -0.28146 -0.26842 -0.26842 RFO step: Lambda0=1.880917298D-05 Lambda=-5.89243400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12166023 RMS(Int)= 0.00507416 Iteration 2 RMS(Cart)= 0.00715046 RMS(Int)= 0.00035824 Iteration 3 RMS(Cart)= 0.00003393 RMS(Int)= 0.00035792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035792 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07304 0.00112 0.00000 0.00234 0.00234 2.07538 R2 2.07534 -0.00051 0.00000 -0.00129 -0.00129 2.07405 R3 2.87207 -0.00119 0.00000 -0.00573 -0.00573 2.86634 R4 2.93384 -0.00443 0.00000 -0.00495 -0.00495 2.92889 R5 2.05434 0.00188 0.00000 0.00534 0.00534 2.05968 R6 2.51960 0.00021 0.00000 0.00015 0.00015 2.51975 R7 2.05226 0.00036 0.00000 0.00090 0.00090 2.05316 R8 2.05638 0.00062 0.00000 0.00144 0.00144 2.05782 R9 2.07304 0.00112 0.00000 0.00234 0.00234 2.07538 R10 2.07534 -0.00051 0.00000 -0.00129 -0.00129 2.07405 R11 2.87207 -0.00119 0.00000 -0.00573 -0.00573 2.86634 R12 2.05434 0.00188 0.00000 0.00534 0.00534 2.05968 R13 2.51960 0.00021 0.00000 0.00015 0.00015 2.51975 R14 2.05226 0.00036 0.00000 0.00090 0.00090 2.05316 R15 2.05638 0.00062 0.00000 0.00144 0.00144 2.05782 A1 1.83121 -0.00087 0.00000 0.00720 0.00673 1.83794 A2 1.90634 0.00275 0.00000 0.01188 0.01095 1.91729 A3 1.90164 0.00269 0.00000 0.00353 0.00315 1.90478 A4 1.84772 0.00514 0.00000 0.04668 0.04656 1.89427 A5 1.88699 0.00045 0.00000 0.00084 0.00158 1.88856 A6 2.07430 -0.00931 0.00000 -0.06150 -0.06160 2.01270 A7 2.04500 0.00016 0.00000 -0.00373 -0.00439 2.04061 A8 2.17035 0.00041 0.00000 0.01036 0.00970 2.18005 A9 2.06428 -0.00044 0.00000 -0.00133 -0.00199 2.06229 A10 2.12301 -0.00016 0.00000 -0.00153 -0.00153 2.12148 A11 2.13016 0.00004 0.00000 0.00054 0.00054 2.13070 A12 2.03000 0.00012 0.00000 0.00096 0.00096 2.03096 A13 1.90164 0.00269 0.00000 0.00353 0.00315 1.90478 A14 1.88699 0.00045 0.00000 0.00084 0.00158 1.88856 A15 2.07430 -0.00931 0.00000 -0.06150 -0.06160 2.01270 A16 1.83121 -0.00087 0.00000 0.00720 0.00673 1.83794 A17 1.90634 0.00275 0.00000 0.01188 0.01095 1.91729 A18 1.84772 0.00514 0.00000 0.04668 0.04656 1.89427 A19 2.04500 0.00016 0.00000 -0.00373 -0.00439 2.04061 A20 2.17035 0.00041 0.00000 0.01036 0.00970 2.18005 A21 2.06428 -0.00044 0.00000 -0.00133 -0.00199 2.06229 A22 2.12301 -0.00016 0.00000 -0.00153 -0.00153 2.12148 A23 2.13016 0.00004 0.00000 0.00054 0.00054 2.13070 A24 2.03000 0.00012 0.00000 0.00096 0.00096 2.03096 D1 2.17836 -0.00180 0.00000 -0.02990 -0.03012 2.14824 D2 -1.05552 -0.00018 0.00000 0.03871 0.03847 -1.01705 D3 -2.14141 0.00099 0.00000 0.00687 0.00747 -2.13394 D4 0.90789 0.00261 0.00000 0.07548 0.07606 0.98395 D5 -0.01716 -0.00046 0.00000 0.00493 0.00458 -0.01258 D6 3.03215 0.00117 0.00000 0.07355 0.07316 3.10531 D7 2.47778 0.00259 0.00000 0.20923 0.20884 2.68663 D8 0.49676 0.00201 0.00000 0.19857 0.19851 0.69527 D9 -1.60764 0.00129 0.00000 0.17860 0.17847 -1.42917 D10 0.49676 0.00201 0.00000 0.19857 0.19851 0.69527 D11 -1.48427 0.00142 0.00000 0.18791 0.18817 -1.29609 D12 2.69452 0.00071 0.00000 0.16794 0.16813 2.86265 D13 -1.60764 0.00129 0.00000 0.17860 0.17847 -1.42917 D14 2.69452 0.00071 0.00000 0.16794 0.16813 2.86265 D15 0.59013 0.00000 0.00000 0.14797 0.14809 0.73822 D16 -3.03465 -0.00302 0.00000 -0.09251 -0.09254 -3.12719 D17 0.11324 -0.00264 0.00000 -0.08824 -0.08827 0.02497 D18 0.01372 -0.00135 0.00000 -0.02331 -0.02328 -0.00956 D19 -3.12158 -0.00097 0.00000 -0.01903 -0.01901 -3.14059 D20 -0.01716 -0.00046 0.00000 0.00493 0.00458 -0.01258 D21 3.03215 0.00117 0.00000 0.07355 0.07316 3.10531 D22 2.17836 -0.00180 0.00000 -0.02990 -0.03012 2.14824 D23 -1.05552 -0.00018 0.00000 0.03871 0.03847 -1.01705 D24 -2.14141 0.00099 0.00000 0.00687 0.00747 -2.13394 D25 0.90789 0.00261 0.00000 0.07548 0.07606 0.98395 D26 -3.03465 -0.00302 0.00000 -0.09251 -0.09254 -3.12719 D27 0.11324 -0.00264 0.00000 -0.08824 -0.08827 0.02497 D28 0.01372 -0.00135 0.00000 -0.02331 -0.02328 -0.00956 D29 -3.12158 -0.00097 0.00000 -0.01903 -0.01901 -3.14059 Item Value Threshold Converged? Maximum Force 0.009312 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.317883 0.001800 NO RMS Displacement 0.123461 0.001200 NO Predicted change in Energy=-4.028544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520517 0.843924 -0.200155 2 1 0 0.551662 0.886561 0.033841 3 1 0 -1.019169 1.358714 0.631064 4 6 0 -0.799550 1.610490 -1.478908 5 1 0 -1.284184 1.062565 -2.286914 6 6 0 -0.520096 2.899891 -1.672032 7 1 0 -0.756078 3.398783 -2.607909 8 1 0 -0.036227 3.507424 -0.908754 9 6 0 -0.982105 -0.635645 -0.200155 10 1 0 -2.054284 -0.678282 0.033841 11 1 0 -0.483452 -1.150435 0.631064 12 6 0 -0.703072 -1.402211 -1.478908 13 1 0 -0.218438 -0.854286 -2.286914 14 6 0 -0.982526 -2.691612 -1.672032 15 1 0 -0.746543 -3.190504 -2.607909 16 1 0 -1.466395 -3.299145 -0.908754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098244 0.000000 3 H 1.097538 1.745599 0.000000 4 C 1.516803 2.153662 2.136260 0.000000 5 H 2.232835 2.964323 2.944916 1.089938 0.000000 6 C 2.528521 2.848187 2.815768 1.333396 2.082709 7 H 3.518532 3.873021 3.836931 2.115307 2.416578 8 H 2.798370 2.846581 2.820313 2.122756 3.071491 9 C 1.549900 2.173547 2.160965 2.591073 2.707348 10 H 2.173547 3.039685 2.361671 3.016827 3.001584 11 H 2.160965 2.361671 2.565702 3.489214 3.748751 12 C 2.591073 3.016827 3.489214 3.014246 2.658136 13 H 2.707348 3.001584 3.748751 2.658136 2.193201 14 C 3.857446 4.250536 4.659478 4.310320 3.816139 15 H 4.703719 5.028582 5.591123 4.932240 4.298917 16 H 4.308343 4.741431 4.926124 4.987411 4.577885 6 7 8 9 10 6 C 0.000000 7 H 1.086484 0.000000 8 H 1.088953 1.848545 0.000000 9 C 3.857446 4.703719 4.308343 0.000000 10 H 4.250536 5.028582 4.741431 1.098244 0.000000 11 H 4.659478 5.591123 4.926124 1.097538 1.745599 12 C 4.310320 4.932240 4.987411 1.516803 2.153662 13 H 3.816139 4.298917 4.577885 2.232835 2.964323 14 C 5.610592 6.166040 6.317129 2.528521 2.848187 15 H 6.166040 6.589293 6.946503 3.518532 3.873021 16 H 6.317129 6.946503 6.955196 2.798370 2.846581 11 12 13 14 15 11 H 0.000000 12 C 2.136260 0.000000 13 H 2.944916 1.089938 0.000000 14 C 2.815768 1.333396 2.082709 0.000000 15 H 3.836931 2.115307 2.416578 1.086484 0.000000 16 H 2.820313 2.122756 3.071491 1.088953 1.848545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068861 0.771885 0.897464 2 1 0 1.107680 1.040656 1.131461 3 1 0 -0.527517 1.169372 1.728683 4 6 0 -0.366211 1.461954 -0.381289 5 1 0 -0.723790 0.823808 -1.189295 6 6 0 -0.366211 2.781290 -0.574413 7 1 0 -0.702511 3.218878 -1.510290 8 1 0 -0.022005 3.477528 0.188865 9 6 0 -0.068861 -0.771885 0.897464 10 1 0 -1.107680 -1.040656 1.131461 11 1 0 0.527517 -1.169372 1.728683 12 6 0 0.366211 -1.461954 -0.381289 13 1 0 0.723790 -0.823808 -1.189295 14 6 0 0.366211 -2.781290 -0.574413 15 1 0 0.702511 -3.218878 -1.510290 16 1 0 0.022005 -3.477528 0.188865 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5587356 1.6071705 1.4224169 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3886343380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.000000 0.000000 -0.030782 Ang= -3.53 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601410742 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316640 -0.002357105 -0.000148008 2 1 0.000767060 -0.000007900 -0.002116375 3 1 0.000723699 -0.000527780 0.001120131 4 6 -0.002282985 0.000594165 0.000781889 5 1 -0.000581711 0.000343271 0.000519714 6 6 0.000998207 -0.000122412 -0.000193694 7 1 -0.000007862 0.000141222 -0.000054757 8 1 -0.000194148 0.000071194 0.000091101 9 6 0.000316640 0.002357105 -0.000148008 10 1 -0.000767060 0.000007900 -0.002116375 11 1 -0.000723699 0.000527780 0.001120131 12 6 0.002282985 -0.000594165 0.000781889 13 1 0.000581711 -0.000343271 0.000519714 14 6 -0.000998207 0.000122412 -0.000193694 15 1 0.000007862 -0.000141222 -0.000054757 16 1 0.000194148 -0.000071194 0.000091101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357105 RMS 0.000931582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118934 RMS 0.000736749 Search for a saddle point. Step number 4 out of a maximum of 78 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 --- -0.00728 0.00050 0.00231 0.01910 0.02079 Eigenvalues --- 0.03187 0.03444 0.03985 0.04044 0.04212 Eigenvalues --- 0.04524 0.04530 0.04681 0.07503 0.08037 Eigenvalues --- 0.10483 0.10943 0.11089 0.11421 0.11704 Eigenvalues --- 0.11952 0.13419 0.13761 0.16451 0.17285 Eigenvalues --- 0.19776 0.20820 0.27121 0.30974 0.31564 Eigenvalues --- 0.35272 0.35323 0.36098 0.36272 0.38063 Eigenvalues --- 0.38090 0.38767 0.38775 0.39251 0.39257 Eigenvalues --- 0.70791 0.70898 Eigenvectors required to have negative eigenvalues: D1 D22 D3 D24 D5 1 -0.29095 -0.29095 -0.28228 -0.28228 -0.27685 D20 D2 D23 D4 D25 1 -0.27685 -0.26729 -0.26729 -0.25862 -0.25862 RFO step: Lambda0=1.130968512D-03 Lambda=-3.78396308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12268727 RMS(Int)= 0.02174112 Iteration 2 RMS(Cart)= 0.03499639 RMS(Int)= 0.00042108 Iteration 3 RMS(Cart)= 0.00053084 RMS(Int)= 0.00003095 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003095 ClnCor: largest displacement from symmetrization is 8.42D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 0.00030 0.00000 0.00258 0.00258 2.07796 R2 2.07405 0.00027 0.00000 0.00129 0.00129 2.07533 R3 2.86634 -0.00007 0.00000 0.00207 0.00207 2.86841 R4 2.92889 -0.00205 0.00000 -0.02812 -0.02812 2.90077 R5 2.05968 -0.00030 0.00000 0.00062 0.00062 2.06030 R6 2.51975 0.00028 0.00000 0.00088 0.00088 2.52063 R7 2.05316 0.00011 0.00000 0.00084 0.00084 2.05400 R8 2.05782 0.00002 0.00000 0.00061 0.00061 2.05843 R9 2.07538 0.00030 0.00000 0.00258 0.00258 2.07796 R10 2.07405 0.00027 0.00000 0.00129 0.00129 2.07533 R11 2.86634 -0.00007 0.00000 0.00207 0.00207 2.86841 R12 2.05968 -0.00030 0.00000 0.00062 0.00062 2.06030 R13 2.51975 0.00028 0.00000 0.00088 0.00088 2.52063 R14 2.05316 0.00011 0.00000 0.00084 0.00084 2.05400 R15 2.05782 0.00002 0.00000 0.00061 0.00061 2.05843 A1 1.83794 0.00043 0.00000 0.00799 0.00795 1.84589 A2 1.91729 -0.00015 0.00000 0.00274 0.00264 1.91993 A3 1.90478 -0.00049 0.00000 0.00093 0.00084 1.90563 A4 1.89427 -0.00083 0.00000 0.00556 0.00559 1.89986 A5 1.88856 -0.00030 0.00000 0.00846 0.00848 1.89704 A6 2.01270 0.00127 0.00000 -0.02282 -0.02286 1.98984 A7 2.04061 0.00016 0.00000 -0.00228 -0.00231 2.03830 A8 2.18005 -0.00037 0.00000 0.00151 0.00148 2.18153 A9 2.06229 0.00021 0.00000 0.00107 0.00104 2.06333 A10 2.12148 0.00013 0.00000 0.00097 0.00096 2.12244 A11 2.13070 -0.00006 0.00000 0.00017 0.00017 2.13087 A12 2.03096 -0.00007 0.00000 -0.00109 -0.00110 2.02987 A13 1.90478 -0.00049 0.00000 0.00093 0.00084 1.90563 A14 1.88856 -0.00030 0.00000 0.00846 0.00848 1.89704 A15 2.01270 0.00127 0.00000 -0.02282 -0.02286 1.98984 A16 1.83794 0.00043 0.00000 0.00799 0.00795 1.84589 A17 1.91729 -0.00015 0.00000 0.00274 0.00264 1.91993 A18 1.89427 -0.00083 0.00000 0.00556 0.00559 1.89986 A19 2.04061 0.00016 0.00000 -0.00228 -0.00231 2.03830 A20 2.18005 -0.00037 0.00000 0.00151 0.00148 2.18153 A21 2.06229 0.00021 0.00000 0.00107 0.00104 2.06333 A22 2.12148 0.00013 0.00000 0.00097 0.00096 2.12244 A23 2.13070 -0.00006 0.00000 0.00017 0.00017 2.13087 A24 2.03096 -0.00007 0.00000 -0.00109 -0.00110 2.02987 D1 2.14824 0.00050 0.00000 -0.20329 -0.20328 1.94496 D2 -1.01705 0.00051 0.00000 -0.18759 -0.18759 -1.20464 D3 -2.13394 0.00047 0.00000 -0.18925 -0.18924 -2.32318 D4 0.98395 0.00048 0.00000 -0.17355 -0.17355 0.81040 D5 -0.01258 0.00032 0.00000 -0.18962 -0.18963 -0.20221 D6 3.10531 0.00033 0.00000 -0.17392 -0.17394 2.93138 D7 2.68663 0.00142 0.00000 0.27152 0.27149 2.95812 D8 0.69527 0.00132 0.00000 0.25716 0.25713 0.95240 D9 -1.42917 0.00177 0.00000 0.25902 0.25904 -1.17013 D10 0.69527 0.00132 0.00000 0.25716 0.25713 0.95240 D11 -1.29609 0.00123 0.00000 0.24281 0.24277 -1.05332 D12 2.86265 0.00167 0.00000 0.24466 0.24468 3.10733 D13 -1.42917 0.00177 0.00000 0.25902 0.25904 -1.17013 D14 2.86265 0.00167 0.00000 0.24466 0.24468 3.10733 D15 0.73822 0.00212 0.00000 0.24652 0.24658 0.98480 D16 -3.12719 0.00002 0.00000 -0.02132 -0.02133 3.13467 D17 0.02497 -0.00020 0.00000 -0.02726 -0.02727 -0.00230 D18 -0.00956 0.00002 0.00000 -0.00548 -0.00547 -0.01503 D19 -3.14059 -0.00019 0.00000 -0.01142 -0.01141 3.13118 D20 -0.01258 0.00032 0.00000 -0.18962 -0.18963 -0.20221 D21 3.10531 0.00033 0.00000 -0.17392 -0.17394 2.93138 D22 2.14824 0.00050 0.00000 -0.20329 -0.20328 1.94496 D23 -1.01705 0.00051 0.00000 -0.18759 -0.18759 -1.20464 D24 -2.13394 0.00047 0.00000 -0.18925 -0.18924 -2.32318 D25 0.98395 0.00048 0.00000 -0.17355 -0.17355 0.81040 D26 -3.12719 0.00002 0.00000 -0.02132 -0.02133 3.13467 D27 0.02497 -0.00020 0.00000 -0.02726 -0.02727 -0.00230 D28 -0.00956 0.00002 0.00000 -0.00548 -0.00547 -0.01503 D29 -3.14059 -0.00019 0.00000 -0.01142 -0.01141 3.13118 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.453906 0.001800 NO RMS Displacement 0.144339 0.001200 NO Predicted change in Energy=-2.891608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442146 0.806627 -0.257409 2 1 0 0.649971 0.720773 -0.162269 3 1 0 -0.778973 1.339406 0.641913 4 6 0 -0.793318 1.635956 -1.479253 5 1 0 -1.268031 1.111733 -2.309020 6 6 0 -0.572817 2.945537 -1.604021 7 1 0 -0.841405 3.484774 -2.508731 8 1 0 -0.111660 3.532849 -0.810978 9 6 0 -1.060475 -0.598348 -0.257409 10 1 0 -2.152592 -0.512494 -0.162269 11 1 0 -0.723649 -1.131127 0.641913 12 6 0 -0.709304 -1.427677 -1.479253 13 1 0 -0.234591 -0.903454 -2.309020 14 6 0 -0.929805 -2.737258 -1.604021 15 1 0 -0.661216 -3.276495 -2.508731 16 1 0 -1.390961 -3.324570 -0.810978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099610 0.000000 3 H 1.098219 1.752511 0.000000 4 C 1.517897 2.157565 2.141842 0.000000 5 H 2.232551 2.905188 2.999836 1.090264 0.000000 6 C 2.530884 2.919492 2.768821 1.333862 2.084030 7 H 3.521410 3.920432 3.812224 2.116663 2.419342 8 H 2.801419 2.984740 2.714293 2.123546 3.072966 9 C 1.535019 2.162119 2.154742 2.560545 2.678911 10 H 2.162119 3.061912 2.441941 2.863200 2.833567 11 H 2.154742 2.441941 2.471153 3.487255 3.746302 12 C 2.560545 2.863200 3.487255 3.064785 2.729340 13 H 2.678911 2.833567 3.746302 2.729340 2.264724 14 C 3.822341 4.065995 4.656840 4.377122 3.927614 15 H 4.667796 4.816975 5.589898 5.020901 4.434484 16 H 4.274748 4.577229 4.923220 5.040891 4.684018 6 7 8 9 10 6 C 0.000000 7 H 1.086930 0.000000 8 H 1.089273 1.848567 0.000000 9 C 3.822341 4.667796 4.274748 0.000000 10 H 4.065995 4.816975 4.577229 1.099610 0.000000 11 H 4.656840 5.589898 4.923220 1.098219 1.752511 12 C 4.377122 5.020901 5.040891 1.517897 2.157565 13 H 3.927614 4.434484 4.684018 2.232551 2.905188 14 C 5.693997 6.288083 6.372795 2.530884 2.919492 15 H 6.288083 6.763669 7.039285 3.521410 3.920432 16 H 6.372795 7.039285 6.975729 2.801419 2.984740 11 12 13 14 15 11 H 0.000000 12 C 2.141842 0.000000 13 H 2.999836 1.090264 0.000000 14 C 2.768821 1.333862 2.084030 0.000000 15 H 3.812224 2.116663 2.419342 1.086930 0.000000 16 H 2.714293 2.123546 3.072966 1.089273 1.848567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188234 0.744069 0.837947 2 1 0 1.279446 0.840740 0.933087 3 1 0 -0.232379 1.213528 1.737268 4 6 0 -0.295763 1.503580 -0.383897 5 1 0 -0.676846 0.907813 -1.213664 6 6 0 -0.295763 2.831594 -0.508665 7 1 0 -0.650158 3.318750 -1.413375 8 1 0 0.061476 3.487323 0.284377 9 6 0 -0.188234 -0.744069 0.837947 10 1 0 -1.279446 -0.840740 0.933087 11 1 0 0.232379 -1.213528 1.737268 12 6 0 0.295763 -1.503580 -0.383897 13 1 0 0.676846 -0.907813 -1.213664 14 6 0 0.295763 -2.831594 -0.508665 15 1 0 0.650158 -3.318750 -1.413375 16 1 0 -0.061476 -3.487323 0.284377 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3787812 1.5647174 1.4137611 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4663821462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.38D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.000000 0.000000 0.021124 Ang= 2.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604007263 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816957 0.002647721 -0.000224818 2 1 0.000101140 -0.000392909 -0.001578157 3 1 0.001207151 -0.000220707 0.000263843 4 6 -0.000129042 0.001309453 0.001340983 5 1 0.000301464 -0.000116342 0.000068515 6 6 -0.000097869 -0.000078342 0.000066464 7 1 -0.000147041 -0.000004765 0.000203455 8 1 -0.000034428 -0.000274769 -0.000140286 9 6 0.000816957 -0.002647721 -0.000224818 10 1 -0.000101140 0.000392909 -0.001578157 11 1 -0.001207151 0.000220707 0.000263843 12 6 0.000129042 -0.001309453 0.001340983 13 1 -0.000301464 0.000116342 0.000068515 14 6 0.000097869 0.000078342 0.000066464 15 1 0.000147041 0.000004765 0.000203455 16 1 0.000034428 0.000274769 -0.000140286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647721 RMS 0.000810795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770164 RMS 0.000681318 Search for a saddle point. Step number 5 out of a maximum of 78 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 --- -0.00726 0.00126 0.00231 0.01910 0.02079 Eigenvalues --- 0.03187 0.03446 0.03985 0.04044 0.04213 Eigenvalues --- 0.04524 0.04532 0.04682 0.07511 0.08044 Eigenvalues --- 0.10488 0.10944 0.11089 0.11423 0.11706 Eigenvalues --- 0.11955 0.13420 0.13765 0.16451 0.17288 Eigenvalues --- 0.19793 0.20823 0.27183 0.30975 0.31570 Eigenvalues --- 0.35272 0.35323 0.36098 0.36272 0.38063 Eigenvalues --- 0.38090 0.38768 0.38775 0.39251 0.39258 Eigenvalues --- 0.70791 0.70899 Eigenvectors required to have negative eigenvalues: D1 D22 D3 D24 D5 1 -0.28812 -0.28812 -0.28004 -0.28004 -0.27472 D20 D2 D23 D4 D25 1 -0.27472 -0.26561 -0.26561 -0.25753 -0.25753 RFO step: Lambda0=5.637079731D-05 Lambda=-2.25717483D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12091102 RMS(Int)= 0.01387181 Iteration 2 RMS(Cart)= 0.02310503 RMS(Int)= 0.00016767 Iteration 3 RMS(Cart)= 0.00021044 RMS(Int)= 0.00000909 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000909 ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.00001 0.00000 0.00159 0.00159 2.07955 R2 2.07533 -0.00026 0.00000 -0.00069 -0.00069 2.07464 R3 2.86841 -0.00075 0.00000 -0.00569 -0.00569 2.86272 R4 2.90077 0.00277 0.00000 -0.00011 -0.00011 2.90066 R5 2.06030 -0.00013 0.00000 0.00051 0.00051 2.06081 R6 2.52063 -0.00041 0.00000 -0.00048 -0.00048 2.52016 R7 2.05400 -0.00013 0.00000 -0.00032 -0.00032 2.05368 R8 2.05843 -0.00027 0.00000 -0.00092 -0.00092 2.05751 R9 2.07796 -0.00001 0.00000 0.00159 0.00159 2.07955 R10 2.07533 -0.00026 0.00000 -0.00069 -0.00069 2.07464 R11 2.86841 -0.00075 0.00000 -0.00569 -0.00569 2.86272 R12 2.06030 -0.00013 0.00000 0.00051 0.00051 2.06081 R13 2.52063 -0.00041 0.00000 -0.00048 -0.00048 2.52016 R14 2.05400 -0.00013 0.00000 -0.00032 -0.00032 2.05368 R15 2.05843 -0.00027 0.00000 -0.00092 -0.00092 2.05751 A1 1.84589 0.00036 0.00000 0.00714 0.00715 1.85304 A2 1.91993 -0.00047 0.00000 0.00047 0.00043 1.92036 A3 1.90563 -0.00081 0.00000 -0.00697 -0.00698 1.89864 A4 1.89986 -0.00100 0.00000 -0.00047 -0.00047 1.89939 A5 1.89704 -0.00026 0.00000 0.00433 0.00434 1.90138 A6 1.98984 0.00206 0.00000 -0.00357 -0.00358 1.98626 A7 2.03830 -0.00010 0.00000 -0.00390 -0.00390 2.03440 A8 2.18153 -0.00011 0.00000 0.00071 0.00071 2.18224 A9 2.06333 0.00021 0.00000 0.00319 0.00319 2.06651 A10 2.12244 0.00013 0.00000 0.00231 0.00230 2.12474 A11 2.13087 -0.00021 0.00000 -0.00320 -0.00321 2.12766 A12 2.02987 0.00008 0.00000 0.00092 0.00092 2.03079 A13 1.90563 -0.00081 0.00000 -0.00697 -0.00698 1.89864 A14 1.89704 -0.00026 0.00000 0.00433 0.00434 1.90138 A15 1.98984 0.00206 0.00000 -0.00357 -0.00358 1.98626 A16 1.84589 0.00036 0.00000 0.00714 0.00715 1.85304 A17 1.91993 -0.00047 0.00000 0.00047 0.00043 1.92036 A18 1.89986 -0.00100 0.00000 -0.00047 -0.00047 1.89939 A19 2.03830 -0.00010 0.00000 -0.00390 -0.00390 2.03440 A20 2.18153 -0.00011 0.00000 0.00071 0.00071 2.18224 A21 2.06333 0.00021 0.00000 0.00319 0.00319 2.06651 A22 2.12244 0.00013 0.00000 0.00231 0.00230 2.12474 A23 2.13087 -0.00021 0.00000 -0.00320 -0.00321 2.12766 A24 2.02987 0.00008 0.00000 0.00092 0.00092 2.03079 D1 1.94496 0.00005 0.00000 -0.10854 -0.10854 1.83642 D2 -1.20464 -0.00003 0.00000 -0.10828 -0.10828 -1.31292 D3 -2.32318 -0.00034 0.00000 -0.09999 -0.09999 -2.42317 D4 0.81040 -0.00042 0.00000 -0.09973 -0.09973 0.71068 D5 -0.20221 -0.00002 0.00000 -0.09717 -0.09717 -0.29937 D6 2.93138 -0.00010 0.00000 -0.09691 -0.09690 2.83447 D7 2.95812 0.00070 0.00000 0.24413 0.24411 -3.08096 D8 0.95240 0.00085 0.00000 0.23705 0.23704 1.18943 D9 -1.17013 0.00093 0.00000 0.23688 0.23688 -0.93326 D10 0.95240 0.00085 0.00000 0.23705 0.23704 1.18943 D11 -1.05332 0.00100 0.00000 0.22996 0.22997 -0.82336 D12 3.10733 0.00109 0.00000 0.22980 0.22981 -2.94605 D13 -1.17013 0.00093 0.00000 0.23688 0.23688 -0.93326 D14 3.10733 0.00109 0.00000 0.22980 0.22981 -2.94605 D15 0.98480 0.00117 0.00000 0.22963 0.22965 1.21445 D16 3.13467 0.00023 0.00000 0.00527 0.00527 3.13995 D17 -0.00230 0.00010 0.00000 -0.00264 -0.00265 -0.00494 D18 -0.01503 0.00015 0.00000 0.00551 0.00551 -0.00952 D19 3.13118 0.00002 0.00000 -0.00241 -0.00241 3.12877 D20 -0.20221 -0.00002 0.00000 -0.09717 -0.09717 -0.29937 D21 2.93138 -0.00010 0.00000 -0.09691 -0.09690 2.83447 D22 1.94496 0.00005 0.00000 -0.10854 -0.10854 1.83642 D23 -1.20464 -0.00003 0.00000 -0.10828 -0.10828 -1.31292 D24 -2.32318 -0.00034 0.00000 -0.09999 -0.09999 -2.42317 D25 0.81040 -0.00042 0.00000 -0.09973 -0.09973 0.71068 D26 3.13467 0.00023 0.00000 0.00527 0.00527 3.13995 D27 -0.00230 0.00010 0.00000 -0.00264 -0.00265 -0.00494 D28 -0.01503 0.00015 0.00000 0.00551 0.00551 -0.00952 D29 3.13118 0.00002 0.00000 -0.00241 -0.00241 3.12877 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.395295 0.001800 NO RMS Displacement 0.140385 0.001200 NO Predicted change in Energy=-1.791844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395104 0.783952 -0.339871 2 1 0 0.691763 0.614507 -0.371450 3 1 0 -0.597760 1.292455 0.611777 4 6 0 -0.811835 1.692584 -1.478117 5 1 0 -1.322632 1.219717 -2.317609 6 6 0 -0.608241 3.009897 -1.519963 7 1 0 -0.929050 3.611349 -2.366359 8 1 0 -0.114980 3.542019 -0.708175 9 6 0 -1.107518 -0.575673 -0.339871 10 1 0 -2.194385 -0.406228 -0.371450 11 1 0 -0.904861 -1.084176 0.611777 12 6 0 -0.690787 -1.484305 -1.478117 13 1 0 -0.179990 -1.011438 -2.317609 14 6 0 -0.894381 -2.801619 -1.519963 15 1 0 -0.573572 -3.403071 -2.366359 16 1 0 -1.387642 -3.333740 -0.708175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100450 0.000000 3 H 1.097851 1.757618 0.000000 4 C 1.514887 2.155869 2.138595 0.000000 5 H 2.227476 2.865590 3.018614 1.090533 0.000000 6 C 2.528414 2.957531 2.737523 1.333611 2.085987 7 H 3.519365 3.948134 3.788973 2.117634 2.424291 8 H 2.796615 3.055249 2.652525 2.121044 3.072749 9 C 1.534963 2.157530 2.157634 2.554999 2.679767 10 H 2.157530 3.061331 2.530112 2.746118 2.681639 11 H 2.157634 2.530112 2.396390 3.476594 3.750168 12 C 2.554999 2.746118 3.476594 3.179194 2.900984 13 H 2.679767 2.681639 3.750168 2.900984 2.506728 14 C 3.807651 3.937619 4.625336 4.495155 4.121987 15 H 4.655068 4.660650 5.560381 5.177976 4.683336 16 H 4.251608 4.475038 4.875230 5.117450 4.829956 6 7 8 9 10 6 C 0.000000 7 H 1.086761 0.000000 8 H 1.088788 1.848537 0.000000 9 C 3.807651 4.655068 4.251608 0.000000 10 H 3.937619 4.660650 4.475038 1.100450 0.000000 11 H 4.625336 5.560381 4.875230 1.097851 1.757618 12 C 4.495155 5.177976 5.117450 1.514887 2.155869 13 H 4.121987 4.683336 4.829956 2.227476 2.865590 14 C 5.818556 6.468674 6.442686 2.528414 2.957531 15 H 6.468674 7.023422 7.155009 3.519365 3.948134 16 H 6.442686 7.155009 6.992549 2.796615 3.055249 11 12 13 14 15 11 H 0.000000 12 C 2.138595 0.000000 13 H 3.018614 1.090533 0.000000 14 C 2.737523 1.333611 2.085987 0.000000 15 H 3.788973 2.117634 2.424291 1.086761 0.000000 16 H 2.652525 2.121044 3.072749 1.088788 1.848537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265344 0.720153 0.754891 2 1 0 1.364995 0.692622 0.723312 3 1 0 -0.001343 1.198194 1.706539 4 6 0 -0.265344 1.567294 -0.383356 5 1 0 -0.710731 1.032368 -1.222847 6 6 0 -0.233737 2.899873 -0.425201 7 1 0 -0.629601 3.454811 -1.271597 8 1 0 0.186602 3.491291 0.386586 9 6 0 -0.265344 -0.720153 0.754891 10 1 0 -1.364995 -0.692622 0.723312 11 1 0 0.001343 -1.198194 1.706539 12 6 0 0.265344 -1.567294 -0.383356 13 1 0 0.710731 -1.032368 -1.222847 14 6 0 0.233737 -2.899873 -0.425201 15 1 0 0.629601 -3.454811 -1.271597 16 1 0 -0.186602 -3.491291 0.386586 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6124609 1.4943506 1.3855610 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9442545950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.42D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.000000 0.000000 0.016056 Ang= 1.84 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605241171 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030334 0.002079725 0.000599874 2 1 -0.000175732 0.000110072 -0.000314262 3 1 0.001248010 -0.000021871 -0.000011730 4 6 0.000378419 0.000377769 0.000039695 5 1 0.000643399 -0.000696036 -0.000587587 6 6 -0.000669954 -0.000025550 0.000277714 7 1 0.000092765 -0.000092619 -0.000036777 8 1 0.000036521 0.000003925 0.000033073 9 6 -0.000030334 -0.002079725 0.000599874 10 1 0.000175732 -0.000110072 -0.000314262 11 1 -0.001248010 0.000021871 -0.000011730 12 6 -0.000378419 -0.000377769 0.000039695 13 1 -0.000643399 0.000696036 -0.000587587 14 6 0.000669954 0.000025550 0.000277714 15 1 -0.000092765 0.000092619 -0.000036777 16 1 -0.000036521 -0.000003925 0.000033073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079725 RMS 0.000593882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278467 RMS 0.000477217 Search for a saddle point. Step number 6 out of a maximum of 78 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 --- -0.00791 0.00231 0.00360 0.01911 0.02080 Eigenvalues --- 0.03187 0.03447 0.03985 0.04047 0.04214 Eigenvalues --- 0.04524 0.04550 0.04684 0.07512 0.08046 Eigenvalues --- 0.10488 0.10946 0.11089 0.11426 0.11706 Eigenvalues --- 0.11956 0.13420 0.13772 0.16451 0.17301 Eigenvalues --- 0.19848 0.20823 0.27203 0.30975 0.31571 Eigenvalues --- 0.35272 0.35323 0.36098 0.36273 0.38066 Eigenvalues --- 0.38090 0.38768 0.38775 0.39251 0.39258 Eigenvalues --- 0.70791 0.70899 Eigenvectors required to have negative eigenvalues: D1 D22 D3 D24 D5 1 -0.30432 -0.30432 -0.29471 -0.29471 -0.28718 D20 D2 D23 D4 D25 1 -0.28718 -0.28142 -0.28142 -0.27181 -0.27181 RFO step: Lambda0=4.015500822D-04 Lambda=-9.03633453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04477569 RMS(Int)= 0.00100418 Iteration 2 RMS(Cart)= 0.00154703 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000313 ClnCor: largest displacement from symmetrization is 6.30D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07955 -0.00018 0.00000 -0.00030 -0.00030 2.07925 R2 2.07464 -0.00025 0.00000 -0.00030 -0.00030 2.07434 R3 2.86272 -0.00019 0.00000 -0.00133 -0.00133 2.86139 R4 2.90066 0.00228 0.00000 0.00641 0.00641 2.90707 R5 2.06081 0.00045 0.00000 0.00084 0.00084 2.06165 R6 2.52016 -0.00020 0.00000 -0.00049 -0.00049 2.51967 R7 2.05368 -0.00005 0.00000 -0.00015 -0.00015 2.05353 R8 2.05751 0.00004 0.00000 -0.00006 -0.00006 2.05745 R9 2.07955 -0.00018 0.00000 -0.00030 -0.00030 2.07925 R10 2.07464 -0.00025 0.00000 -0.00030 -0.00030 2.07434 R11 2.86272 -0.00019 0.00000 -0.00133 -0.00133 2.86139 R12 2.06081 0.00045 0.00000 0.00084 0.00084 2.06165 R13 2.52016 -0.00020 0.00000 -0.00049 -0.00049 2.51967 R14 2.05368 -0.00005 0.00000 -0.00015 -0.00015 2.05353 R15 2.05751 0.00004 0.00000 -0.00006 -0.00006 2.05745 A1 1.85304 -0.00043 0.00000 -0.00361 -0.00361 1.84943 A2 1.92036 -0.00026 0.00000 -0.00541 -0.00541 1.91495 A3 1.89864 0.00056 0.00000 0.00141 0.00140 1.90004 A4 1.89939 0.00069 0.00000 0.00393 0.00393 1.90332 A5 1.90138 0.00039 0.00000 0.00427 0.00426 1.90564 A6 1.98626 -0.00091 0.00000 -0.00072 -0.00073 1.98553 A7 2.03440 -0.00056 0.00000 -0.00415 -0.00415 2.03025 A8 2.18224 0.00030 0.00000 0.00085 0.00085 2.18310 A9 2.06651 0.00026 0.00000 0.00330 0.00330 2.06981 A10 2.12474 -0.00007 0.00000 0.00006 0.00006 2.12480 A11 2.12766 0.00001 0.00000 -0.00046 -0.00046 2.12720 A12 2.03079 0.00005 0.00000 0.00040 0.00040 2.03118 A13 1.89864 0.00056 0.00000 0.00141 0.00140 1.90004 A14 1.90138 0.00039 0.00000 0.00427 0.00426 1.90564 A15 1.98626 -0.00091 0.00000 -0.00072 -0.00073 1.98553 A16 1.85304 -0.00043 0.00000 -0.00361 -0.00361 1.84943 A17 1.92036 -0.00026 0.00000 -0.00541 -0.00541 1.91495 A18 1.89939 0.00069 0.00000 0.00393 0.00393 1.90332 A19 2.03440 -0.00056 0.00000 -0.00415 -0.00415 2.03025 A20 2.18224 0.00030 0.00000 0.00085 0.00085 2.18310 A21 2.06651 0.00026 0.00000 0.00330 0.00330 2.06981 A22 2.12474 -0.00007 0.00000 0.00006 0.00006 2.12480 A23 2.12766 0.00001 0.00000 -0.00046 -0.00046 2.12720 A24 2.03079 0.00005 0.00000 0.00040 0.00040 2.03118 D1 1.83642 -0.00050 0.00000 0.06284 0.06284 1.89926 D2 -1.31292 -0.00036 0.00000 0.06245 0.06245 -1.25047 D3 -2.42317 -0.00077 0.00000 0.05774 0.05774 -2.36543 D4 0.71068 -0.00063 0.00000 0.05735 0.05735 0.76802 D5 -0.29937 -0.00039 0.00000 0.06560 0.06560 -0.23378 D6 2.83447 -0.00024 0.00000 0.06521 0.06521 2.89968 D7 -3.08096 0.00028 0.00000 0.02339 0.02339 -3.05757 D8 1.18943 0.00028 0.00000 0.02461 0.02461 1.21405 D9 -0.93326 -0.00027 0.00000 0.01693 0.01693 -0.91633 D10 1.18943 0.00028 0.00000 0.02461 0.02461 1.21405 D11 -0.82336 0.00029 0.00000 0.02583 0.02584 -0.79752 D12 -2.94605 -0.00027 0.00000 0.01816 0.01815 -2.92789 D13 -0.93326 -0.00027 0.00000 0.01693 0.01693 -0.91633 D14 -2.94605 -0.00027 0.00000 0.01816 0.01815 -2.92789 D15 1.21445 -0.00083 0.00000 0.01048 0.01047 1.22492 D16 3.13995 -0.00017 0.00000 0.00416 0.00416 -3.13908 D17 -0.00494 -0.00006 0.00000 0.00506 0.00506 0.00012 D18 -0.00952 -0.00003 0.00000 0.00373 0.00373 -0.00579 D19 3.12877 0.00009 0.00000 0.00463 0.00463 3.13340 D20 -0.29937 -0.00039 0.00000 0.06560 0.06560 -0.23378 D21 2.83447 -0.00024 0.00000 0.06521 0.06521 2.89968 D22 1.83642 -0.00050 0.00000 0.06284 0.06284 1.89926 D23 -1.31292 -0.00036 0.00000 0.06245 0.06245 -1.25047 D24 -2.42317 -0.00077 0.00000 0.05774 0.05774 -2.36543 D25 0.71068 -0.00063 0.00000 0.05735 0.05735 0.76802 D26 3.13995 -0.00017 0.00000 0.00416 0.00416 -3.13908 D27 -0.00494 -0.00006 0.00000 0.00506 0.00506 0.00012 D28 -0.00952 -0.00003 0.00000 0.00373 0.00373 -0.00579 D29 3.12877 0.00009 0.00000 0.00463 0.00463 3.13340 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.156289 0.001800 NO RMS Displacement 0.045075 0.001200 NO Predicted change in Energy= 1.652089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405570 0.791232 -0.330006 2 1 0 0.683598 0.641428 -0.373734 3 1 0 -0.603005 1.294399 0.625383 4 6 0 -0.842980 1.694355 -1.463930 5 1 0 -1.405337 1.220959 -2.270085 6 6 0 -0.600407 3.003346 -1.538284 7 1 0 -0.942705 3.601391 -2.378554 8 1 0 -0.051206 3.531459 -0.760557 9 6 0 -1.097052 -0.582953 -0.330006 10 1 0 -2.186220 -0.433149 -0.373734 11 1 0 -0.899617 -1.086120 0.625383 12 6 0 -0.659641 -1.486076 -1.463930 13 1 0 -0.097285 -1.012680 -2.270085 14 6 0 -0.902214 -2.795067 -1.538284 15 1 0 -0.559917 -3.393112 -2.378554 16 1 0 -1.451415 -3.323180 -0.760557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100291 0.000000 3 H 1.097691 1.754980 0.000000 4 C 1.514181 2.151191 2.140744 0.000000 5 H 2.224434 2.880217 3.005472 1.090978 0.000000 6 C 2.528111 2.929761 2.757165 1.333352 2.088144 7 H 3.518815 3.927537 3.802795 2.117373 2.427395 8 H 2.796389 3.006967 2.688819 2.120517 3.074207 9 C 1.538354 2.161420 2.163632 2.556652 2.667029 10 H 2.161420 3.064403 2.547396 2.742096 2.634767 11 H 2.163632 2.547396 2.398927 3.478431 3.736590 12 C 2.556652 2.742096 3.478431 3.185710 2.921299 13 H 2.667029 2.634767 3.736590 2.921299 2.588464 14 C 3.816823 3.959858 4.636239 4.490428 4.113044 15 H 4.661450 4.673665 5.567608 5.176773 4.692138 16 H 4.267031 4.519516 4.895168 5.102997 4.788528 6 7 8 9 10 6 C 0.000000 7 H 1.086683 0.000000 8 H 1.088754 1.848669 0.000000 9 C 3.816823 4.661450 4.267031 0.000000 10 H 3.959858 4.673665 4.519516 1.100291 0.000000 11 H 4.636239 5.567608 4.895168 1.097691 1.754980 12 C 4.490428 5.176773 5.102997 1.514181 2.151191 13 H 4.113044 4.692138 4.788528 2.224434 2.880217 14 C 5.806262 6.451540 6.430708 2.528111 2.929761 15 H 6.451540 7.004970 7.129263 3.518815 3.927537 16 H 6.430708 7.129263 6.996189 2.796389 3.006967 11 12 13 14 15 11 H 0.000000 12 C 2.140744 0.000000 13 H 3.005472 1.090978 0.000000 14 C 2.757165 1.333352 2.088144 0.000000 15 H 3.802795 2.117373 2.427395 1.086683 0.000000 16 H 2.688819 2.120517 3.074207 1.088754 1.848669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214757 0.738588 0.763510 2 1 0 1.312988 0.789750 0.719782 3 1 0 -0.071055 1.197357 1.718899 4 6 0 -0.379890 1.546891 -0.370414 5 1 0 -0.846574 0.978953 -1.176569 6 6 0 -0.379890 2.878169 -0.444768 7 1 0 -0.825428 3.403832 -1.285038 8 1 0 0.063889 3.497511 0.332959 9 6 0 -0.214757 -0.738588 0.763510 10 1 0 -1.312988 -0.789750 0.719782 11 1 0 0.071055 -1.197357 1.718899 12 6 0 0.379890 -1.546891 -0.370414 13 1 0 0.846574 -0.978953 -1.176569 14 6 0 0.379890 -2.878169 -0.444768 15 1 0 0.825428 -3.403832 -1.285038 16 1 0 -0.063889 -3.497511 0.332959 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4240802 1.4962327 1.3873858 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8890618796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.000000 0.000000 -0.027692 Ang= -3.17 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604923515 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247001 0.000051601 0.000822288 2 1 -0.000117002 -0.000324653 0.000064647 3 1 0.000574394 -0.000159978 0.000022302 4 6 -0.000306962 0.000000334 -0.000440886 5 1 0.000544349 -0.000229709 -0.000550793 6 6 -0.000519588 0.000102902 0.000087370 7 1 0.000155693 -0.000079835 -0.000096046 8 1 -0.000052776 0.000096191 0.000091119 9 6 -0.000247001 -0.000051601 0.000822288 10 1 0.000117002 0.000324653 0.000064647 11 1 -0.000574394 0.000159978 0.000022302 12 6 0.000306962 -0.000000334 -0.000440886 13 1 -0.000544349 0.000229709 -0.000550793 14 6 0.000519588 -0.000102902 0.000087370 15 1 -0.000155693 0.000079835 -0.000096046 16 1 0.000052776 -0.000096191 0.000091119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822288 RMS 0.000323300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042498 RMS 0.000356218 Search for a saddle point. Step number 7 out of a maximum of 78 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 --- -0.00129 0.00231 0.00422 0.01911 0.02084 Eigenvalues --- 0.03187 0.03465 0.03985 0.04048 0.04214 Eigenvalues --- 0.04524 0.04538 0.04685 0.07520 0.08046 Eigenvalues --- 0.10488 0.10945 0.11089 0.11425 0.11706 Eigenvalues --- 0.11964 0.13420 0.13776 0.16451 0.17336 Eigenvalues --- 0.19982 0.20822 0.27359 0.30975 0.31586 Eigenvalues --- 0.35272 0.35323 0.36098 0.36273 0.38074 Eigenvalues --- 0.38090 0.38769 0.38775 0.39251 0.39258 Eigenvalues --- 0.70791 0.70901 Eigenvectors required to have negative eigenvalues: D2 D23 D1 D22 D6 1 -0.29058 -0.29058 -0.28890 -0.28890 -0.28696 D21 D5 D20 D4 D25 1 -0.28696 -0.28527 -0.28527 -0.28486 -0.28486 RFO step: Lambda0=8.561013949D-04 Lambda=-1.48638238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12452768 RMS(Int)= 0.00450806 Iteration 2 RMS(Cart)= 0.00734601 RMS(Int)= 0.00001220 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 ClnCor: largest displacement from symmetrization is 3.35D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07925 -0.00007 0.00000 -0.00113 -0.00113 2.07812 R2 2.07434 -0.00016 0.00000 -0.00002 -0.00002 2.07432 R3 2.86139 0.00067 0.00000 0.00674 0.00674 2.86813 R4 2.90707 -0.00025 0.00000 -0.00420 -0.00420 2.90287 R5 2.06165 0.00023 0.00000 0.00009 0.00009 2.06174 R6 2.51967 0.00004 0.00000 0.00000 0.00000 2.51967 R7 2.05353 -0.00002 0.00000 -0.00008 -0.00008 2.05345 R8 2.05745 0.00009 0.00000 0.00044 0.00044 2.05788 R9 2.07925 -0.00007 0.00000 -0.00113 -0.00113 2.07812 R10 2.07434 -0.00016 0.00000 -0.00002 -0.00002 2.07432 R11 2.86139 0.00067 0.00000 0.00674 0.00674 2.86813 R12 2.06165 0.00023 0.00000 0.00009 0.00009 2.06174 R13 2.51967 0.00004 0.00000 0.00000 0.00000 2.51967 R14 2.05353 -0.00002 0.00000 -0.00008 -0.00008 2.05345 R15 2.05745 0.00009 0.00000 0.00044 0.00044 2.05788 A1 1.84943 -0.00026 0.00000 -0.00572 -0.00572 1.84371 A2 1.91495 0.00018 0.00000 -0.00211 -0.00210 1.91285 A3 1.90004 0.00028 0.00000 0.00150 0.00149 1.90154 A4 1.90332 0.00078 0.00000 0.00852 0.00853 1.91185 A5 1.90564 0.00010 0.00000 -0.00316 -0.00317 1.90247 A6 1.98553 -0.00104 0.00000 0.00046 0.00046 1.98599 A7 2.03025 -0.00014 0.00000 -0.00100 -0.00101 2.02924 A8 2.18310 0.00032 0.00000 0.00317 0.00316 2.18626 A9 2.06981 -0.00018 0.00000 -0.00211 -0.00212 2.06769 A10 2.12480 -0.00008 0.00000 -0.00200 -0.00200 2.12281 A11 2.12720 0.00008 0.00000 0.00256 0.00256 2.12976 A12 2.03118 0.00000 0.00000 -0.00056 -0.00056 2.03062 A13 1.90004 0.00028 0.00000 0.00150 0.00149 1.90154 A14 1.90564 0.00010 0.00000 -0.00316 -0.00317 1.90247 A15 1.98553 -0.00104 0.00000 0.00046 0.00046 1.98599 A16 1.84943 -0.00026 0.00000 -0.00572 -0.00572 1.84371 A17 1.91495 0.00018 0.00000 -0.00211 -0.00210 1.91285 A18 1.90332 0.00078 0.00000 0.00852 0.00853 1.91185 A19 2.03025 -0.00014 0.00000 -0.00100 -0.00101 2.02924 A20 2.18310 0.00032 0.00000 0.00317 0.00316 2.18626 A21 2.06981 -0.00018 0.00000 -0.00211 -0.00212 2.06769 A22 2.12480 -0.00008 0.00000 -0.00200 -0.00200 2.12281 A23 2.12720 0.00008 0.00000 0.00256 0.00256 2.12976 A24 2.03118 0.00000 0.00000 -0.00056 -0.00056 2.03062 D1 1.89926 -0.00066 0.00000 0.17354 0.17354 2.07281 D2 -1.25047 -0.00049 0.00000 0.18110 0.18110 -1.06937 D3 -2.36543 -0.00043 0.00000 0.17032 0.17031 -2.19512 D4 0.76802 -0.00025 0.00000 0.17788 0.17787 0.94589 D5 -0.23378 -0.00043 0.00000 0.17285 0.17285 -0.06092 D6 2.89968 -0.00026 0.00000 0.18040 0.18041 3.08009 D7 -3.05757 -0.00009 0.00000 -0.07803 -0.07802 -3.13559 D8 1.21405 0.00001 0.00000 -0.07033 -0.07033 1.14372 D9 -0.91633 -0.00036 0.00000 -0.07932 -0.07931 -0.99564 D10 1.21405 0.00001 0.00000 -0.07033 -0.07033 1.14372 D11 -0.79752 0.00011 0.00000 -0.06263 -0.06264 -0.86016 D12 -2.92789 -0.00026 0.00000 -0.07162 -0.07162 -2.99951 D13 -0.91633 -0.00036 0.00000 -0.07932 -0.07931 -0.99564 D14 -2.92789 -0.00026 0.00000 -0.07162 -0.07162 -2.99951 D15 1.22492 -0.00063 0.00000 -0.08061 -0.08060 1.14432 D16 -3.13908 -0.00026 0.00000 -0.00463 -0.00463 3.13948 D17 0.00012 -0.00018 0.00000 -0.00293 -0.00293 -0.00281 D18 -0.00579 -0.00008 0.00000 0.00309 0.00309 -0.00270 D19 3.13340 0.00000 0.00000 0.00479 0.00479 3.13819 D20 -0.23378 -0.00043 0.00000 0.17285 0.17285 -0.06092 D21 2.89968 -0.00026 0.00000 0.18040 0.18041 3.08009 D22 1.89926 -0.00066 0.00000 0.17354 0.17354 2.07281 D23 -1.25047 -0.00049 0.00000 0.18110 0.18110 -1.06937 D24 -2.36543 -0.00043 0.00000 0.17032 0.17031 -2.19512 D25 0.76802 -0.00025 0.00000 0.17788 0.17787 0.94589 D26 -3.13908 -0.00026 0.00000 -0.00463 -0.00463 3.13948 D27 0.00012 -0.00018 0.00000 -0.00293 -0.00293 -0.00281 D28 -0.00579 -0.00008 0.00000 0.00309 0.00309 -0.00270 D29 3.13340 0.00000 0.00000 0.00479 0.00479 3.13819 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.307621 0.001800 NO RMS Displacement 0.124945 0.001200 NO Predicted change in Energy= 5.226784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449035 0.810222 -0.266496 2 1 0 0.647663 0.729191 -0.269616 3 1 0 -0.706169 1.309114 0.676844 4 6 0 -0.899378 1.668962 -1.434109 5 1 0 -1.544347 1.184901 -2.168982 6 6 0 -0.570023 2.947322 -1.621580 7 1 0 -0.925523 3.507008 -2.482485 8 1 0 0.067295 3.487857 -0.923343 9 6 0 -1.053587 -0.601943 -0.266496 10 1 0 -2.150284 -0.520912 -0.269616 11 1 0 -0.796452 -1.100835 0.676844 12 6 0 -0.603244 -1.460683 -1.434109 13 1 0 0.041725 -0.976622 -2.168982 14 6 0 -0.932599 -2.739043 -1.621580 15 1 0 -0.577098 -3.298729 -2.482485 16 1 0 -1.569916 -3.279578 -0.923343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099691 0.000000 3 H 1.097680 1.750702 0.000000 4 C 1.517749 2.152336 2.150103 0.000000 5 H 2.227003 2.936012 2.969292 1.091026 0.000000 6 C 2.533394 2.868915 2.825776 1.333350 2.086884 7 H 3.522826 3.884324 3.854895 2.116173 2.423512 8 H 2.804955 2.893860 2.811719 2.122196 3.074510 9 C 1.536130 2.160134 2.159336 2.558146 2.655769 10 H 2.160134 3.064517 2.515998 2.777834 2.623842 11 H 2.159336 2.515998 2.411640 3.484034 3.725944 12 C 2.558146 2.777834 3.484034 3.143625 2.902555 13 H 2.655769 2.623842 3.725944 2.902555 2.681008 14 C 3.829800 4.043968 4.660644 4.412115 4.008892 15 H 4.670170 4.756150 5.588402 5.087329 4.597476 16 H 4.291188 4.627661 4.935864 5.019816 4.635066 6 7 8 9 10 6 C 0.000000 7 H 1.086640 0.000000 8 H 1.088985 1.848508 0.000000 9 C 3.829800 4.670170 4.291188 0.000000 10 H 4.043968 4.756150 4.627661 1.099691 0.000000 11 H 4.660644 5.588402 4.935864 1.097680 1.750702 12 C 4.412115 5.087329 5.019816 1.517749 2.152336 13 H 4.008892 4.597476 4.635066 2.227003 2.936012 14 C 5.697912 6.305106 6.345203 2.533394 2.868915 15 H 6.305106 6.814650 6.993134 3.522826 3.884324 16 H 6.345203 6.993134 6.962660 2.804955 2.893860 11 12 13 14 15 11 H 0.000000 12 C 2.150103 0.000000 13 H 2.969292 1.091026 0.000000 14 C 2.825776 1.333350 2.086884 0.000000 15 H 3.854895 2.116173 2.423512 1.086640 0.000000 16 H 2.811719 2.122196 3.074510 1.088985 1.848508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116555 0.759170 0.824838 2 1 0 1.198789 0.954317 0.821719 3 1 0 -0.256917 1.178132 1.768179 4 6 0 -0.533795 1.478397 -0.342775 5 1 0 -1.037599 0.848728 -1.077647 6 6 0 -0.533795 2.798502 -0.530245 7 1 0 -1.017691 3.251795 -1.391151 8 1 0 -0.051490 3.480949 0.167992 9 6 0 -0.116555 -0.759170 0.824838 10 1 0 -1.198789 -0.954317 0.821719 11 1 0 0.256917 -1.178132 1.768179 12 6 0 0.533795 -1.478397 -0.342775 13 1 0 1.037599 -0.848728 -1.077647 14 6 0 0.533795 -2.798502 -0.530245 15 1 0 1.017691 -3.251795 -1.391151 16 1 0 0.051490 -3.480949 0.167992 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2907825 1.5437773 1.4118197 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0995149463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999377 0.000000 0.000000 -0.035280 Ang= -4.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604502300 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755844 0.000595765 -0.000427139 2 1 0.000043068 -0.000035414 -0.000131649 3 1 -0.000269405 0.000235101 0.000058205 4 6 0.000196334 -0.000696596 0.000326231 5 1 0.000016704 -0.000260474 -0.000017836 6 6 -0.000033276 0.000080096 0.000181914 7 1 -0.000132848 0.000072153 0.000078842 8 1 0.000093615 -0.000108097 -0.000068568 9 6 -0.000755844 -0.000595765 -0.000427139 10 1 -0.000043068 0.000035414 -0.000131649 11 1 0.000269405 -0.000235101 0.000058205 12 6 -0.000196334 0.000696596 0.000326231 13 1 -0.000016704 0.000260474 -0.000017836 14 6 0.000033276 -0.000080096 0.000181914 15 1 0.000132848 -0.000072153 0.000078842 16 1 -0.000093615 0.000108097 -0.000068568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755844 RMS 0.000292537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946238 RMS 0.000271431 Search for a saddle point. Step number 8 out of a maximum of 78 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 --- -0.00199 0.00231 0.00424 0.01911 0.02086 Eigenvalues --- 0.03187 0.03467 0.03985 0.04048 0.04213 Eigenvalues --- 0.04524 0.04539 0.04683 0.07519 0.08045 Eigenvalues --- 0.10488 0.10944 0.11089 0.11423 0.11706 Eigenvalues --- 0.11963 0.13420 0.13776 0.16451 0.17335 Eigenvalues --- 0.19960 0.20821 0.27359 0.30975 0.31562 Eigenvalues --- 0.35272 0.35323 0.36098 0.36273 0.38074 Eigenvalues --- 0.38090 0.38769 0.38775 0.39251 0.39258 Eigenvalues --- 0.70791 0.70900 Eigenvectors required to have negative eigenvalues: D1 D22 D3 D24 D5 1 -0.28900 -0.28900 -0.28845 -0.28845 -0.28689 D20 D2 D23 D4 D25 1 -0.28689 -0.28542 -0.28542 -0.28488 -0.28488 RFO step: Lambda0=5.053623255D-06 Lambda=-3.13983538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01411014 RMS(Int)= 0.00006530 Iteration 2 RMS(Cart)= 0.00008706 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 ClnCor: largest displacement from symmetrization is 1.69D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07812 0.00005 0.00000 -0.00024 -0.00024 2.07787 R2 2.07432 0.00022 0.00000 0.00066 0.00066 2.07498 R3 2.86813 -0.00095 0.00000 -0.00246 -0.00246 2.86568 R4 2.90287 0.00016 0.00000 0.00202 0.00202 2.90489 R5 2.06174 0.00012 0.00000 0.00030 0.00030 2.06204 R6 2.51967 0.00000 0.00000 0.00002 0.00002 2.51969 R7 2.05345 0.00002 0.00000 0.00003 0.00003 2.05348 R8 2.05788 -0.00004 0.00000 -0.00011 -0.00011 2.05778 R9 2.07812 0.00005 0.00000 -0.00024 -0.00024 2.07787 R10 2.07432 0.00022 0.00000 0.00066 0.00066 2.07498 R11 2.86813 -0.00095 0.00000 -0.00246 -0.00246 2.86568 R12 2.06174 0.00012 0.00000 0.00030 0.00030 2.06204 R13 2.51967 0.00000 0.00000 0.00002 0.00002 2.51969 R14 2.05345 0.00002 0.00000 0.00003 0.00003 2.05348 R15 2.05788 -0.00004 0.00000 -0.00011 -0.00011 2.05778 A1 1.84371 -0.00001 0.00000 0.00276 0.00275 1.84647 A2 1.91285 0.00025 0.00000 0.00170 0.00170 1.91454 A3 1.90154 0.00029 0.00000 0.00121 0.00121 1.90275 A4 1.91185 0.00015 0.00000 -0.00124 -0.00124 1.91060 A5 1.90247 0.00030 0.00000 0.00139 0.00138 1.90386 A6 1.98599 -0.00091 0.00000 -0.00522 -0.00522 1.98077 A7 2.02924 -0.00013 0.00000 -0.00181 -0.00181 2.02743 A8 2.18626 -0.00017 0.00000 -0.00009 -0.00009 2.18617 A9 2.06769 0.00031 0.00000 0.00189 0.00189 2.06958 A10 2.12281 0.00007 0.00000 0.00073 0.00073 2.12353 A11 2.12976 -0.00009 0.00000 -0.00094 -0.00094 2.12882 A12 2.03062 0.00003 0.00000 0.00021 0.00021 2.03083 A13 1.90154 0.00029 0.00000 0.00121 0.00121 1.90275 A14 1.90247 0.00030 0.00000 0.00139 0.00138 1.90386 A15 1.98599 -0.00091 0.00000 -0.00522 -0.00522 1.98077 A16 1.84371 -0.00001 0.00000 0.00276 0.00275 1.84647 A17 1.91285 0.00025 0.00000 0.00170 0.00170 1.91454 A18 1.91185 0.00015 0.00000 -0.00124 -0.00124 1.91060 A19 2.02924 -0.00013 0.00000 -0.00181 -0.00181 2.02743 A20 2.18626 -0.00017 0.00000 -0.00009 -0.00009 2.18617 A21 2.06769 0.00031 0.00000 0.00189 0.00189 2.06958 A22 2.12281 0.00007 0.00000 0.00073 0.00073 2.12353 A23 2.12976 -0.00009 0.00000 -0.00094 -0.00094 2.12882 A24 2.03062 0.00003 0.00000 0.00021 0.00021 2.03083 D1 2.07281 -0.00009 0.00000 0.01448 0.01448 2.08729 D2 -1.06937 -0.00017 0.00000 0.01042 0.01042 -1.05895 D3 -2.19512 0.00012 0.00000 0.01805 0.01804 -2.17708 D4 0.94589 0.00004 0.00000 0.01399 0.01398 0.95988 D5 -0.06092 -0.00002 0.00000 0.01529 0.01529 -0.04563 D6 3.08009 -0.00010 0.00000 0.01123 0.01123 3.09132 D7 -3.13559 0.00023 0.00000 -0.00216 -0.00216 -3.13775 D8 1.14372 -0.00007 0.00000 -0.00684 -0.00684 1.13688 D9 -0.99564 0.00015 0.00000 -0.00267 -0.00267 -0.99831 D10 1.14372 -0.00007 0.00000 -0.00684 -0.00684 1.13688 D11 -0.86016 -0.00037 0.00000 -0.01151 -0.01151 -0.87167 D12 -2.99951 -0.00015 0.00000 -0.00734 -0.00734 -3.00686 D13 -0.99564 0.00015 0.00000 -0.00267 -0.00267 -0.99831 D14 -2.99951 -0.00015 0.00000 -0.00734 -0.00734 -3.00686 D15 1.14432 0.00006 0.00000 -0.00317 -0.00317 1.14114 D16 3.13948 0.00019 0.00000 0.00613 0.00613 -3.13757 D17 -0.00281 0.00017 0.00000 0.00660 0.00661 0.00380 D18 -0.00270 0.00010 0.00000 0.00199 0.00199 -0.00072 D19 3.13819 0.00008 0.00000 0.00246 0.00246 3.14065 D20 -0.06092 -0.00002 0.00000 0.01529 0.01529 -0.04563 D21 3.08009 -0.00010 0.00000 0.01123 0.01123 3.09132 D22 2.07281 -0.00009 0.00000 0.01448 0.01448 2.08729 D23 -1.06937 -0.00017 0.00000 0.01042 0.01042 -1.05895 D24 -2.19512 0.00012 0.00000 0.01805 0.01804 -2.17708 D25 0.94589 0.00004 0.00000 0.01399 0.01398 0.95988 D26 3.13948 0.00019 0.00000 0.00613 0.00613 -3.13757 D27 -0.00281 0.00017 0.00000 0.00660 0.00661 0.00380 D28 -0.00270 0.00010 0.00000 0.00199 0.00199 -0.00072 D29 3.13819 0.00008 0.00000 0.00246 0.00246 3.14065 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.037561 0.001800 NO RMS Displacement 0.014129 0.001200 NO Predicted change in Energy=-1.317388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449445 0.810980 -0.260045 2 1 0 0.647295 0.732251 -0.262040 3 1 0 -0.711331 1.313175 0.680641 4 6 0 -0.902879 1.661865 -1.430520 5 1 0 -1.558269 1.174595 -2.154201 6 6 0 -0.568410 2.937040 -1.630304 7 1 0 -0.930940 3.493975 -2.490078 8 1 0 0.081106 3.477232 -0.943219 9 6 0 -1.053177 -0.602701 -0.260045 10 1 0 -2.149917 -0.523972 -0.262040 11 1 0 -0.791290 -1.104896 0.680641 12 6 0 -0.599743 -1.453586 -1.430520 13 1 0 0.055647 -0.966317 -2.154201 14 6 0 -0.934212 -2.728761 -1.630304 15 1 0 -0.571681 -3.285696 -2.490078 16 1 0 -1.583727 -3.268953 -0.943219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099564 0.000000 3 H 1.098032 1.752708 0.000000 4 C 1.516450 2.152340 2.148319 0.000000 5 H 2.224754 2.939465 2.961897 1.091183 0.000000 6 C 2.532172 2.865515 2.828043 1.333362 2.088181 7 H 3.521839 3.883568 3.854552 2.116619 2.426082 8 H 2.803054 2.884354 2.819224 2.121614 3.075087 9 C 1.537200 2.161875 2.161557 2.553598 2.646077 10 H 2.161875 3.066348 2.516602 2.774587 2.610642 11 H 2.161557 2.516602 2.419392 3.482014 3.717615 12 C 2.553598 2.774587 3.482014 3.130165 2.889606 13 H 2.646077 2.610642 3.717615 2.889606 2.681087 14 C 3.826535 4.043750 4.661264 4.395281 3.987493 15 H 4.665912 4.753309 5.587716 5.070573 4.580433 16 H 4.289426 4.631533 4.939017 5.001398 4.605676 6 7 8 9 10 6 C 0.000000 7 H 1.086654 0.000000 8 H 1.088928 1.848591 0.000000 9 C 3.826535 4.665912 4.289426 0.000000 10 H 4.043750 4.753309 4.631533 1.099564 0.000000 11 H 4.661264 5.587716 4.939017 1.098032 1.752708 12 C 4.395281 5.070573 5.001398 1.516450 2.152340 13 H 3.987493 4.580433 4.605676 2.224754 2.939465 14 C 5.677597 6.281851 6.325923 2.532172 2.865515 15 H 6.281851 6.789182 6.968220 3.521839 3.883568 16 H 6.325923 6.968220 6.948574 2.803054 2.884354 11 12 13 14 15 11 H 0.000000 12 C 2.148319 0.000000 13 H 2.961897 1.091183 0.000000 14 C 2.828043 1.333362 2.088181 0.000000 15 H 3.854552 2.116619 2.426082 1.086654 0.000000 16 H 2.819224 2.121614 3.075087 1.088928 1.848591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112656 0.760299 0.831003 2 1 0 1.193485 0.962401 0.829008 3 1 0 -0.268074 1.179619 1.771689 4 6 0 -0.541821 1.468303 -0.339472 5 1 0 -1.052141 0.830697 -1.063152 6 6 0 -0.541821 2.786612 -0.539256 7 1 0 -1.033790 3.233346 -1.399030 8 1 0 -0.050610 3.473918 0.147829 9 6 0 -0.112656 -0.760299 0.831003 10 1 0 -1.193485 -0.962401 0.829008 11 1 0 0.268074 -1.179619 1.771689 12 6 0 0.541821 -1.468303 -0.339472 13 1 0 1.052141 -0.830697 -1.063152 14 6 0 0.541821 -2.786612 -0.539256 15 1 0 1.033790 -3.233346 -1.399030 16 1 0 0.050610 -3.473918 0.147829 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1746599 1.5538500 1.4189613 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2773403149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002195 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604517514 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002991 -0.000033966 0.000059501 2 1 0.000020808 -0.000040089 0.000025154 3 1 -0.000024383 -0.000026146 0.000006252 4 6 -0.000054267 -0.000124981 -0.000079444 5 1 0.000006968 0.000033324 -0.000033136 6 6 0.000011584 -0.000005483 0.000009240 7 1 -0.000039132 0.000015699 0.000021308 8 1 0.000018457 -0.000013441 -0.000008875 9 6 0.000002991 0.000033966 0.000059501 10 1 -0.000020808 0.000040089 0.000025154 11 1 0.000024383 0.000026146 0.000006252 12 6 0.000054267 0.000124981 -0.000079444 13 1 -0.000006968 -0.000033324 -0.000033136 14 6 -0.000011584 0.000005483 0.000009240 15 1 0.000039132 -0.000015699 0.000021308 16 1 -0.000018457 0.000013441 -0.000008875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124981 RMS 0.000040264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199549 RMS 0.000042697 Search for a saddle point. Step number 9 out of a maximum of 78 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 --- -0.00187 0.00231 0.00413 0.01911 0.02080 Eigenvalues --- 0.03187 0.03412 0.03985 0.04045 0.04214 Eigenvalues --- 0.04524 0.04545 0.04674 0.07519 0.08046 Eigenvalues --- 0.10489 0.10948 0.11089 0.11427 0.11706 Eigenvalues --- 0.11964 0.13420 0.13769 0.16451 0.17335 Eigenvalues --- 0.19912 0.20822 0.27336 0.30975 0.31527 Eigenvalues --- 0.35272 0.35321 0.36098 0.36273 0.38073 Eigenvalues --- 0.38090 0.38769 0.38775 0.39251 0.39258 Eigenvalues --- 0.70791 0.70900 Eigenvectors required to have negative eigenvalues: D24 D3 D20 D5 D22 1 -0.29225 -0.29225 -0.28799 -0.28799 -0.28632 D1 D25 D4 D21 D6 1 -0.28632 -0.28270 -0.28270 -0.27843 -0.27843 RFO step: Lambda0=3.429890829D-07 Lambda=-8.43095139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284481 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07787 0.00002 0.00000 0.00006 0.00006 2.07793 R2 2.07498 0.00000 0.00000 -0.00003 -0.00003 2.07495 R3 2.86568 0.00003 0.00000 0.00006 0.00006 2.86573 R4 2.90489 -0.00020 0.00000 -0.00031 -0.00031 2.90458 R5 2.06204 0.00000 0.00000 -0.00003 -0.00003 2.06201 R6 2.51969 -0.00001 0.00000 0.00002 0.00002 2.51971 R7 2.05348 0.00000 0.00000 0.00001 0.00001 2.05349 R8 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.07787 0.00002 0.00000 0.00006 0.00006 2.07793 R10 2.07498 0.00000 0.00000 -0.00003 -0.00003 2.07495 R11 2.86568 0.00003 0.00000 0.00006 0.00006 2.86573 R12 2.06204 0.00000 0.00000 -0.00003 -0.00003 2.06201 R13 2.51969 -0.00001 0.00000 0.00002 0.00002 2.51971 R14 2.05348 0.00000 0.00000 0.00001 0.00001 2.05349 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.84647 0.00000 0.00000 0.00016 0.00016 1.84663 A2 1.91454 0.00006 0.00000 0.00028 0.00028 1.91482 A3 1.90275 0.00000 0.00000 -0.00016 -0.00016 1.90259 A4 1.91060 0.00005 0.00000 0.00003 0.00003 1.91063 A5 1.90386 0.00001 0.00000 -0.00004 -0.00004 1.90381 A6 1.98077 -0.00011 0.00000 -0.00024 -0.00024 1.98053 A7 2.02743 0.00009 0.00000 0.00056 0.00056 2.02798 A8 2.18617 -0.00008 0.00000 -0.00041 -0.00041 2.18575 A9 2.06958 -0.00001 0.00000 -0.00014 -0.00014 2.06944 A10 2.12353 0.00001 0.00000 0.00008 0.00008 2.12361 A11 2.12882 -0.00001 0.00000 -0.00010 -0.00010 2.12872 A12 2.03083 0.00000 0.00000 0.00002 0.00002 2.03085 A13 1.90275 0.00000 0.00000 -0.00016 -0.00016 1.90259 A14 1.90386 0.00001 0.00000 -0.00004 -0.00004 1.90381 A15 1.98077 -0.00011 0.00000 -0.00024 -0.00024 1.98053 A16 1.84647 0.00000 0.00000 0.00016 0.00016 1.84663 A17 1.91454 0.00006 0.00000 0.00028 0.00028 1.91482 A18 1.91060 0.00005 0.00000 0.00003 0.00003 1.91063 A19 2.02743 0.00009 0.00000 0.00056 0.00056 2.02798 A20 2.18617 -0.00008 0.00000 -0.00041 -0.00041 2.18575 A21 2.06958 -0.00001 0.00000 -0.00014 -0.00014 2.06944 A22 2.12353 0.00001 0.00000 0.00008 0.00008 2.12361 A23 2.12882 -0.00001 0.00000 -0.00010 -0.00010 2.12872 A24 2.03083 0.00000 0.00000 0.00002 0.00002 2.03085 D1 2.08729 -0.00002 0.00000 -0.00412 -0.00412 2.08317 D2 -1.05895 -0.00003 0.00000 -0.00454 -0.00454 -1.06348 D3 -2.17708 0.00004 0.00000 -0.00375 -0.00375 -2.18083 D4 0.95988 0.00002 0.00000 -0.00417 -0.00417 0.95571 D5 -0.04563 0.00001 0.00000 -0.00395 -0.00395 -0.04958 D6 3.09132 0.00000 0.00000 -0.00437 -0.00437 3.08695 D7 -3.13775 -0.00001 0.00000 -0.00096 -0.00096 -3.13871 D8 1.13688 -0.00001 0.00000 -0.00104 -0.00104 1.13584 D9 -0.99831 -0.00001 0.00000 -0.00088 -0.00088 -0.99919 D10 1.13688 -0.00001 0.00000 -0.00104 -0.00104 1.13584 D11 -0.87167 -0.00001 0.00000 -0.00112 -0.00112 -0.87279 D12 -3.00686 -0.00001 0.00000 -0.00096 -0.00096 -3.00782 D13 -0.99831 -0.00001 0.00000 -0.00088 -0.00088 -0.99919 D14 -3.00686 -0.00001 0.00000 -0.00096 -0.00096 -3.00782 D15 1.14114 0.00000 0.00000 -0.00081 -0.00081 1.14034 D16 -3.13757 0.00004 0.00000 0.00083 0.00083 -3.13674 D17 0.00380 0.00003 0.00000 0.00064 0.00064 0.00444 D18 -0.00072 0.00003 0.00000 0.00040 0.00040 -0.00032 D19 3.14065 0.00002 0.00000 0.00022 0.00022 3.14087 D20 -0.04563 0.00001 0.00000 -0.00395 -0.00395 -0.04958 D21 3.09132 0.00000 0.00000 -0.00437 -0.00437 3.08695 D22 2.08729 -0.00002 0.00000 -0.00412 -0.00412 2.08317 D23 -1.05895 -0.00003 0.00000 -0.00454 -0.00454 -1.06348 D24 -2.17708 0.00004 0.00000 -0.00375 -0.00375 -2.18083 D25 0.95988 0.00002 0.00000 -0.00417 -0.00417 0.95571 D26 -3.13757 0.00004 0.00000 0.00083 0.00083 -3.13674 D27 0.00380 0.00003 0.00000 0.00064 0.00064 0.00444 D28 -0.00072 0.00003 0.00000 0.00040 0.00040 -0.00032 D29 3.14065 0.00002 0.00000 0.00022 0.00022 3.14087 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008834 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-2.500212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448729 0.810585 -0.260781 2 1 0 0.647944 0.730514 -0.262277 3 1 0 -0.710590 1.313220 0.679660 4 6 0 -0.901040 1.661508 -1.431702 5 1 0 -1.553594 1.173978 -2.157743 6 6 0 -0.568839 2.937690 -1.628882 7 1 0 -0.930721 3.495226 -2.488547 8 1 0 0.077986 3.478174 -0.939495 9 6 0 -1.053893 -0.602306 -0.260781 10 1 0 -2.150566 -0.522235 -0.262277 11 1 0 -0.792032 -1.104941 0.679660 12 6 0 -0.601582 -1.453229 -1.431702 13 1 0 0.050972 -0.965699 -2.157743 14 6 0 -0.933782 -2.729411 -1.628882 15 1 0 -0.571901 -3.286947 -2.488547 16 1 0 -1.580608 -3.269895 -0.939495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099593 0.000000 3 H 1.098018 1.752828 0.000000 4 C 1.516480 2.152593 2.148355 0.000000 5 H 2.225139 2.938745 2.963259 1.091168 0.000000 6 C 2.531936 2.867019 2.826369 1.333371 2.088089 7 H 3.521726 3.884855 3.853200 2.116678 2.426025 8 H 2.802519 2.886713 2.816122 2.121565 3.074980 9 C 1.537038 2.161633 2.161372 2.553287 2.646384 10 H 2.161633 3.066111 2.515884 2.774455 2.612719 11 H 2.161372 2.515884 2.419532 3.481806 3.718105 12 C 2.553287 2.774455 3.481806 3.129098 2.887157 13 H 2.646384 2.612719 3.718105 2.887157 2.674481 14 C 3.826036 4.042344 4.660692 4.395466 3.987519 15 H 4.665607 4.752294 5.587335 5.070745 4.579629 16 H 4.288604 4.629076 4.937969 5.002281 4.607913 6 7 8 9 10 6 C 0.000000 7 H 1.086660 0.000000 8 H 1.088926 1.848606 0.000000 9 C 3.826036 4.665607 4.288604 0.000000 10 H 4.042344 4.752294 4.629076 1.099593 0.000000 11 H 4.660692 5.587335 4.937969 1.098018 1.752828 12 C 4.395466 5.070745 5.002281 1.516480 2.152593 13 H 3.987519 4.579629 4.607913 2.225139 2.938745 14 C 5.678839 6.283720 6.327167 2.531936 2.867019 15 H 6.283720 6.791658 6.970565 3.521726 3.884855 16 H 6.327167 6.970565 6.948912 2.802519 2.886713 11 12 13 14 15 11 H 0.000000 12 C 2.148355 0.000000 13 H 2.963259 1.091168 0.000000 14 C 2.826369 1.333371 2.088089 0.000000 15 H 3.853200 2.116678 2.426025 1.086660 0.000000 16 H 2.816122 2.121565 3.074980 1.088926 1.848606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114861 0.759887 0.830375 2 1 0 1.196337 0.958664 0.828879 3 1 0 -0.265176 1.180346 1.770817 4 6 0 -0.537222 1.469424 -0.340546 5 1 0 -1.045916 0.833230 -1.066586 6 6 0 -0.537222 2.788135 -0.537726 7 1 0 -1.027883 3.236528 -1.397391 8 1 0 -0.047412 3.474132 0.151661 9 6 0 -0.114861 -0.759887 0.830375 10 1 0 -1.196337 -0.958664 0.828879 11 1 0 0.265176 -1.180346 1.770817 12 6 0 0.537222 -1.469424 -0.340546 13 1 0 1.045916 -0.833230 -1.066586 14 6 0 0.537222 -2.788135 -0.537726 15 1 0 1.027883 -3.236528 -1.397391 16 1 0 0.047412 -3.474132 0.151661 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1908575 1.5536459 1.4188424 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2863475739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000984 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.604517684 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001931 -0.000019036 0.000022234 2 1 0.000008250 -0.000020801 0.000005845 3 1 -0.000000333 -0.000004346 -0.000003940 4 6 -0.000021167 -0.000023926 -0.000020398 5 1 0.000007242 -0.000001651 -0.000010958 6 6 -0.000004639 0.000000070 0.000002329 7 1 -0.000013092 0.000004861 0.000006267 8 1 0.000001485 -0.000001421 -0.000001379 9 6 -0.000001931 0.000019036 0.000022234 10 1 -0.000008250 0.000020801 0.000005845 11 1 0.000000333 0.000004346 -0.000003940 12 6 0.000021167 0.000023926 -0.000020398 13 1 -0.000007242 0.000001651 -0.000010958 14 6 0.000004639 -0.000000070 0.000002329 15 1 0.000013092 -0.000004861 0.000006267 16 1 -0.000001485 0.000001421 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023926 RMS 0.000011742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064671 RMS 0.000014115 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00233 0.00231 0.00423 0.01911 0.02074 Eigenvalues --- 0.03187 0.03339 0.03985 0.04037 0.04214 Eigenvalues --- 0.04524 0.04541 0.04668 0.07509 0.08046 Eigenvalues --- 0.10489 0.10946 0.11089 0.11419 0.11706 Eigenvalues --- 0.11962 0.13420 0.13751 0.16451 0.17323 Eigenvalues --- 0.19834 0.20822 0.27097 0.30975 0.31494 Eigenvalues --- 0.35272 0.35308 0.36098 0.36273 0.38071 Eigenvalues --- 0.38090 0.38769 0.38775 0.39251 0.39258 Eigenvalues --- 0.70791 0.70900 Eigenvectors required to have negative eigenvalues: D22 D1 D24 D3 D20 1 -0.28871 -0.28871 -0.28578 -0.28578 -0.28553 D5 D23 D2 D25 D4 1 -0.28553 -0.28531 -0.28531 -0.28238 -0.28238 RFO step: Lambda0=1.316727950D-07 Lambda=-8.64148090D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156980 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 0.00001 0.00000 0.00001 0.00001 2.07794 R2 2.07495 -0.00001 0.00000 0.00000 0.00000 2.07495 R3 2.86573 0.00001 0.00000 0.00008 0.00008 2.86581 R4 2.90458 -0.00006 0.00000 -0.00021 -0.00021 2.90437 R5 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 R6 2.51971 0.00000 0.00000 0.00000 0.00000 2.51971 R7 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.07793 0.00001 0.00000 0.00001 0.00001 2.07794 R10 2.07495 -0.00001 0.00000 0.00000 0.00000 2.07495 R11 2.86573 0.00001 0.00000 0.00008 0.00008 2.86581 R12 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 R13 2.51971 0.00000 0.00000 0.00000 0.00000 2.51971 R14 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.84663 0.00000 0.00000 0.00005 0.00005 1.84668 A2 1.91482 0.00003 0.00000 0.00016 0.00016 1.91498 A3 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90257 A4 1.91063 0.00001 0.00000 0.00003 0.00003 1.91066 A5 1.90381 0.00001 0.00000 0.00000 0.00000 1.90381 A6 1.98053 -0.00005 0.00000 -0.00021 -0.00021 1.98032 A7 2.02798 0.00001 0.00000 0.00007 0.00007 2.02805 A8 2.18575 -0.00001 0.00000 -0.00007 -0.00007 2.18569 A9 2.06944 0.00000 0.00000 0.00000 0.00000 2.06943 A10 2.12361 0.00000 0.00000 0.00002 0.00002 2.12364 A11 2.12872 0.00000 0.00000 -0.00002 -0.00002 2.12870 A12 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 A13 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90257 A14 1.90381 0.00001 0.00000 0.00000 0.00000 1.90381 A15 1.98053 -0.00005 0.00000 -0.00021 -0.00021 1.98032 A16 1.84663 0.00000 0.00000 0.00005 0.00005 1.84668 A17 1.91482 0.00003 0.00000 0.00016 0.00016 1.91498 A18 1.91063 0.00001 0.00000 0.00003 0.00003 1.91066 A19 2.02798 0.00001 0.00000 0.00007 0.00007 2.02805 A20 2.18575 -0.00001 0.00000 -0.00007 -0.00007 2.18569 A21 2.06944 0.00000 0.00000 0.00000 0.00000 2.06943 A22 2.12361 0.00000 0.00000 0.00002 0.00002 2.12364 A23 2.12872 0.00000 0.00000 -0.00002 -0.00002 2.12870 A24 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 D1 2.08317 -0.00001 0.00000 0.00210 0.00210 2.08527 D2 -1.06348 -0.00002 0.00000 0.00189 0.00189 -1.06159 D3 -2.18083 0.00001 0.00000 0.00227 0.00227 -2.17856 D4 0.95571 0.00000 0.00000 0.00206 0.00206 0.95777 D5 -0.04958 0.00000 0.00000 0.00215 0.00215 -0.04743 D6 3.08695 -0.00001 0.00000 0.00194 0.00194 3.08889 D7 -3.13871 0.00000 0.00000 -0.00090 -0.00090 -3.13962 D8 1.13584 0.00000 0.00000 -0.00095 -0.00095 1.13489 D9 -0.99919 0.00000 0.00000 -0.00085 -0.00085 -1.00004 D10 1.13584 0.00000 0.00000 -0.00095 -0.00095 1.13489 D11 -0.87279 0.00000 0.00000 -0.00099 -0.00099 -0.87378 D12 -3.00782 0.00000 0.00000 -0.00089 -0.00089 -3.00871 D13 -0.99919 0.00000 0.00000 -0.00085 -0.00085 -1.00004 D14 -3.00782 0.00000 0.00000 -0.00089 -0.00089 -3.00871 D15 1.14034 0.00000 0.00000 -0.00080 -0.00080 1.13954 D16 -3.13674 0.00001 0.00000 0.00051 0.00051 -3.13623 D17 0.00444 0.00001 0.00000 0.00040 0.00040 0.00485 D18 -0.00032 0.00001 0.00000 0.00030 0.00030 -0.00002 D19 3.14087 0.00000 0.00000 0.00019 0.00019 3.14106 D20 -0.04958 0.00000 0.00000 0.00215 0.00215 -0.04743 D21 3.08695 -0.00001 0.00000 0.00194 0.00194 3.08889 D22 2.08317 -0.00001 0.00000 0.00210 0.00210 2.08527 D23 -1.06348 -0.00002 0.00000 0.00189 0.00189 -1.06159 D24 -2.18083 0.00001 0.00000 0.00227 0.00227 -2.17856 D25 0.95571 0.00000 0.00000 0.00206 0.00206 0.95777 D26 -3.13674 0.00001 0.00000 0.00051 0.00051 -3.13623 D27 0.00444 0.00001 0.00000 0.00040 0.00040 0.00485 D28 -0.00032 0.00001 0.00000 0.00030 0.00030 -0.00002 D29 3.14087 0.00000 0.00000 0.00019 0.00019 3.14106 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004073 0.001800 NO RMS Displacement 0.001570 0.001200 NO Predicted change in Energy= 2.263275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449144 0.810703 -0.260036 2 1 0 0.647575 0.731223 -0.261063 3 1 0 -0.711715 1.313376 0.680188 4 6 0 -0.901686 1.660976 -1.431392 5 1 0 -1.555385 1.173464 -2.156411 6 6 0 -0.568534 2.936706 -1.629902 7 1 0 -0.930961 3.493993 -2.489501 8 1 0 0.079592 3.477082 -0.941650 9 6 0 -1.053477 -0.602424 -0.260036 10 1 0 -2.150197 -0.522944 -0.261063 11 1 0 -0.790907 -1.105097 0.680188 12 6 0 -0.600935 -1.452697 -1.431392 13 1 0 0.052763 -0.965185 -2.156411 14 6 0 -0.934088 -2.728427 -1.629902 15 1 0 -0.571660 -3.285714 -2.489501 16 1 0 -1.582214 -3.268803 -0.941650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099597 0.000000 3 H 1.098019 1.752862 0.000000 4 C 1.516520 2.152748 2.148415 0.000000 5 H 2.225220 2.939550 2.962710 1.091166 0.000000 6 C 2.531931 2.866496 2.827051 1.333373 2.088088 7 H 3.521747 3.884664 3.853582 2.116696 2.426048 8 H 2.802452 2.885403 2.817473 2.121555 3.074972 9 C 1.536928 2.161526 2.161276 2.553056 2.646116 10 H 2.161526 3.066018 2.515404 2.774519 2.612268 11 H 2.161276 2.515404 2.419769 3.481696 3.717871 12 C 2.553056 2.774519 3.481696 3.128165 2.886754 13 H 2.646116 2.612268 3.717871 2.886754 2.675809 14 C 3.825853 4.042840 4.660702 4.394010 3.985972 15 H 4.665421 4.752710 5.587323 5.069345 4.578529 16 H 4.288452 4.629834 4.938066 5.000569 4.605443 6 7 8 9 10 6 C 0.000000 7 H 1.086662 0.000000 8 H 1.088927 1.848606 0.000000 9 C 3.825853 4.665421 4.288452 0.000000 10 H 4.042840 4.752710 4.629834 1.099597 0.000000 11 H 4.660702 5.587323 4.938066 1.098019 1.752862 12 C 4.394010 5.069345 5.000569 1.516520 2.152748 13 H 3.985972 4.578529 4.605443 2.225220 2.939550 14 C 5.676916 6.281515 6.325313 2.531931 2.866496 15 H 6.281515 6.789221 6.968169 3.521747 3.884664 16 H 6.325313 6.968169 6.947559 2.802452 2.885403 11 12 13 14 15 11 H 0.000000 12 C 2.148415 0.000000 13 H 2.962710 1.091166 0.000000 14 C 2.827051 1.333373 2.088088 0.000000 15 H 3.853582 2.116696 2.426048 1.086662 0.000000 16 H 2.817473 2.121555 3.074972 1.088927 1.848606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113832 0.759986 0.831112 2 1 0 1.195048 0.960196 0.830086 3 1 0 -0.267230 1.180004 1.771337 4 6 0 -0.538867 1.468324 -0.340243 5 1 0 -1.048172 0.831459 -1.065263 6 6 0 -0.538867 2.786838 -0.538753 7 1 0 -1.030345 3.234466 -1.398353 8 1 0 -0.048310 3.473443 0.149498 9 6 0 -0.113832 -0.759986 0.831112 10 1 0 -1.195048 -0.960196 0.830086 11 1 0 0.267230 -1.180004 1.771337 12 6 0 0.538867 -1.468324 -0.340243 13 1 0 1.048172 -0.831459 -1.065263 14 6 0 0.538867 -2.786838 -0.538753 15 1 0 1.030345 -3.234466 -1.398353 16 1 0 0.048310 -3.473443 0.149498 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1769371 1.5545561 1.4194161 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966526834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\optimisation_42_gauche2_631gB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000402 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.604517778 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003178 0.000006582 -0.000001602 2 1 0.000003785 -0.000001044 0.000000126 3 1 -0.000000813 0.000000279 -0.000003467 4 6 -0.000005049 0.000001204 0.000003292 5 1 -0.000000655 -0.000004949 0.000001680 6 6 -0.000002252 -0.000000213 -0.000001054 7 1 -0.000004299 0.000000654 0.000000714 8 1 -0.000003079 0.000000784 0.000000311 9 6 -0.000003178 -0.000006582 -0.000001602 10 1 -0.000003785 0.000001044 0.000000126 11 1 0.000000813 -0.000000279 -0.000003467 12 6 0.000005049 -0.000001204 0.000003292 13 1 0.000000655 0.000004949 0.000001680 14 6 0.000002252 0.000000213 -0.000001054 15 1 0.000004299 -0.000000654 0.000000714 16 1 0.000003079 -0.000000784 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006582 RMS 0.000002780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008517 RMS 0.000002721 Search for a saddle point. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00221 0.00231 0.00525 0.01911 0.02072 Eigenvalues --- 0.03187 0.03291 0.03985 0.04031 0.04214 Eigenvalues --- 0.04524 0.04533 0.04667 0.07506 0.08047 Eigenvalues --- 0.10489 0.10941 0.11089 0.11406 0.11706 Eigenvalues --- 0.11960 0.13420 0.13747 0.16451 0.17328 Eigenvalues --- 0.19766 0.20822 0.27083 0.30975 0.31469 Eigenvalues --- 0.35272 0.35300 0.36098 0.36273 0.38070 Eigenvalues --- 0.38090 0.38768 0.38775 0.39251 0.39258 Eigenvalues --- 0.70791 0.70900 Eigenvectors required to have negative eigenvalues: D22 D1 D24 D3 D20 1 -0.28925 -0.28925 -0.28890 -0.28890 -0.28646 D5 D23 D2 D25 D4 1 -0.28646 -0.28584 -0.28584 -0.28550 -0.28550 RFO step: Lambda0=2.170645259D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016379 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07794 0.00000 0.00000 0.00001 0.00001 2.07795 R2 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07495 R3 2.86581 0.00000 0.00000 -0.00001 -0.00001 2.86580 R4 2.90437 0.00000 0.00000 0.00003 0.00003 2.90440 R5 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 R6 2.51971 0.00000 0.00000 0.00000 0.00000 2.51971 R7 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.07794 0.00000 0.00000 0.00001 0.00001 2.07795 R10 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07495 R11 2.86581 0.00000 0.00000 -0.00001 -0.00001 2.86580 R12 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 R13 2.51971 0.00000 0.00000 0.00000 0.00000 2.51971 R14 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.84668 0.00000 0.00000 0.00002 0.00002 1.84669 A2 1.91498 0.00001 0.00000 0.00005 0.00005 1.91503 A3 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A4 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A5 1.90381 0.00000 0.00000 0.00002 0.00002 1.90384 A6 1.98032 -0.00001 0.00000 -0.00006 -0.00006 1.98026 A7 2.02805 -0.00001 0.00000 -0.00006 -0.00006 2.02799 A8 2.18569 0.00000 0.00000 0.00003 0.00003 2.18571 A9 2.06943 0.00000 0.00000 0.00003 0.00003 2.06947 A10 2.12364 0.00000 0.00000 0.00001 0.00001 2.12365 A11 2.12870 0.00000 0.00000 -0.00001 -0.00001 2.12869 A12 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 A13 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A14 1.90381 0.00000 0.00000 0.00002 0.00002 1.90384 A15 1.98032 -0.00001 0.00000 -0.00006 -0.00006 1.98026 A16 1.84668 0.00000 0.00000 0.00002 0.00002 1.84669 A17 1.91498 0.00001 0.00000 0.00005 0.00005 1.91503 A18 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A19 2.02805 -0.00001 0.00000 -0.00006 -0.00006 2.02799 A20 2.18569 0.00000 0.00000 0.00003 0.00003 2.18571 A21 2.06943 0.00000 0.00000 0.00003 0.00003 2.06947 A22 2.12364 0.00000 0.00000 0.00001 0.00001 2.12365 A23 2.12870 0.00000 0.00000 -0.00001 -0.00001 2.12869 A24 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 D1 2.08527 0.00000 0.00000 0.00010 0.00010 2.08536 D2 -1.06159 0.00000 0.00000 0.00009 0.00009 -1.06150 D3 -2.17856 0.00000 0.00000 0.00013 0.00013 -2.17843 D4 0.95777 0.00000 0.00000 0.00012 0.00012 0.95789 D5 -0.04743 0.00000 0.00000 0.00010 0.00010 -0.04733 D6 3.08889 0.00000 0.00000 0.00010 0.00010 3.08899 D7 -3.13962 0.00000 0.00000 0.00016 0.00016 -3.13945 D8 1.13489 0.00000 0.00000 0.00013 0.00013 1.13503 D9 -1.00004 0.00000 0.00000 0.00018 0.00018 -0.99986 D10 1.13489 0.00000 0.00000 0.00013 0.00013 1.13503 D11 -0.87378 0.00000 0.00000 0.00010 0.00010 -0.87368 D12 -3.00871 0.00000 0.00000 0.00015 0.00015 -3.00856 D13 -1.00004 0.00000 0.00000 0.00018 0.00018 -0.99986 D14 -3.00871 0.00000 0.00000 0.00015 0.00015 -3.00856 D15 1.13954 0.00000 0.00000 0.00020 0.00020 1.13974 D16 -3.13623 0.00000 0.00000 0.00004 0.00004 -3.13619 D17 0.00485 0.00000 0.00000 0.00002 0.00002 0.00486 D18 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D19 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D20 -0.04743 0.00000 0.00000 0.00010 0.00010 -0.04733 D21 3.08889 0.00000 0.00000 0.00010 0.00010 3.08899 D22 2.08527 0.00000 0.00000 0.00010 0.00010 2.08536 D23 -1.06159 0.00000 0.00000 0.00009 0.00009 -1.06150 D24 -2.17856 0.00000 0.00000 0.00013 0.00013 -2.17843 D25 0.95777 0.00000 0.00000 0.00012 0.00012 0.95789 D26 -3.13623 0.00000 0.00000 0.00004 0.00004 -3.13619 D27 0.00485 0.00000 0.00000 0.00002 0.00002 0.00486 D28 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D29 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-2.555541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5165 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5369 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0912 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0889 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5165 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3334 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.8069 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7205 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.0092 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.473 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.0805 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.4641 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.1988 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.2306 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.5699 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6755 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.9656 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3589 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.0092 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.0805 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.4641 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8069 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7205 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.473 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.1988 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2306 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5699 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6755 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9656 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3589 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 119.4771 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.8247 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -124.8222 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 54.8759 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -2.7177 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 176.9805 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.8868 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 65.0245 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -57.2979 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 65.0245 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -50.0642 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -172.3866 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -57.2979 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -172.3866 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 65.291 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.6928 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.2777 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0012 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.9693 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -2.7177 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 176.9805 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 119.4771 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -60.8247 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -124.8222 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 54.8759 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.6928 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.2777 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0012 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449144 0.810703 -0.260036 2 1 0 0.647575 0.731223 -0.261063 3 1 0 -0.711715 1.313376 0.680188 4 6 0 -0.901686 1.660976 -1.431392 5 1 0 -1.555385 1.173464 -2.156411 6 6 0 -0.568534 2.936706 -1.629902 7 1 0 -0.930961 3.493993 -2.489501 8 1 0 0.079592 3.477082 -0.941650 9 6 0 -1.053477 -0.602424 -0.260036 10 1 0 -2.150197 -0.522944 -0.261063 11 1 0 -0.790907 -1.105097 0.680188 12 6 0 -0.600935 -1.452697 -1.431392 13 1 0 0.052763 -0.965185 -2.156411 14 6 0 -0.934088 -2.728427 -1.629902 15 1 0 -0.571660 -3.285714 -2.489501 16 1 0 -1.582214 -3.268803 -0.941650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099597 0.000000 3 H 1.098019 1.752862 0.000000 4 C 1.516520 2.152748 2.148415 0.000000 5 H 2.225220 2.939550 2.962710 1.091166 0.000000 6 C 2.531931 2.866496 2.827051 1.333373 2.088088 7 H 3.521747 3.884664 3.853582 2.116696 2.426048 8 H 2.802452 2.885403 2.817473 2.121555 3.074972 9 C 1.536928 2.161526 2.161276 2.553056 2.646116 10 H 2.161526 3.066018 2.515404 2.774519 2.612268 11 H 2.161276 2.515404 2.419769 3.481696 3.717871 12 C 2.553056 2.774519 3.481696 3.128165 2.886754 13 H 2.646116 2.612268 3.717871 2.886754 2.675809 14 C 3.825853 4.042840 4.660702 4.394010 3.985972 15 H 4.665421 4.752710 5.587323 5.069345 4.578529 16 H 4.288452 4.629834 4.938066 5.000569 4.605443 6 7 8 9 10 6 C 0.000000 7 H 1.086662 0.000000 8 H 1.088927 1.848606 0.000000 9 C 3.825853 4.665421 4.288452 0.000000 10 H 4.042840 4.752710 4.629834 1.099597 0.000000 11 H 4.660702 5.587323 4.938066 1.098019 1.752862 12 C 4.394010 5.069345 5.000569 1.516520 2.152748 13 H 3.985972 4.578529 4.605443 2.225220 2.939550 14 C 5.676916 6.281515 6.325313 2.531931 2.866496 15 H 6.281515 6.789221 6.968169 3.521747 3.884664 16 H 6.325313 6.968169 6.947559 2.802452 2.885403 11 12 13 14 15 11 H 0.000000 12 C 2.148415 0.000000 13 H 2.962710 1.091166 0.000000 14 C 2.827051 1.333373 2.088088 0.000000 15 H 3.853582 2.116696 2.426048 1.086662 0.000000 16 H 2.817473 2.121555 3.074972 1.088927 1.848606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113832 0.759986 0.831112 2 1 0 1.195048 0.960196 0.830086 3 1 0 -0.267230 1.180004 1.771337 4 6 0 -0.538867 1.468324 -0.340243 5 1 0 -1.048172 0.831459 -1.065263 6 6 0 -0.538867 2.786838 -0.538753 7 1 0 -1.030345 3.234466 -1.398353 8 1 0 -0.048310 3.473443 0.149498 9 6 0 -0.113832 -0.759986 0.831112 10 1 0 -1.195048 -0.960196 0.830086 11 1 0 0.267230 -1.180004 1.771337 12 6 0 0.538867 -1.468324 -0.340243 13 1 0 1.048172 -0.831459 -1.065263 14 6 0 0.538867 -2.786838 -0.538753 15 1 0 1.030345 -3.234466 -1.398353 16 1 0 0.048310 -3.473443 0.149498 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1769371 1.5545561 1.4194161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18725 -10.18705 -10.18613 -10.18612 -10.17421 Alpha occ. eigenvalues -- -10.17421 -0.80820 -0.76421 -0.71191 -0.62550 Alpha occ. eigenvalues -- -0.56250 -0.54467 -0.46280 -0.44840 -0.44205 Alpha occ. eigenvalues -- -0.43009 -0.38771 -0.37753 -0.34531 -0.34163 Alpha occ. eigenvalues -- -0.32992 -0.25048 -0.24761 Alpha virt. eigenvalues -- 0.00966 0.02692 0.11408 0.11763 0.13177 Alpha virt. eigenvalues -- 0.13206 0.14536 0.17438 0.18495 0.18864 Alpha virt. eigenvalues -- 0.20145 0.20685 0.25816 0.29163 0.31076 Alpha virt. eigenvalues -- 0.34303 0.35512 0.47158 0.51207 0.51923 Alpha virt. eigenvalues -- 0.56084 0.56363 0.57603 0.61160 0.63685 Alpha virt. eigenvalues -- 0.65167 0.66626 0.68599 0.69881 0.72711 Alpha virt. eigenvalues -- 0.74933 0.75652 0.85361 0.85623 0.86165 Alpha virt. eigenvalues -- 0.87301 0.88609 0.90111 0.90814 0.93096 Alpha virt. eigenvalues -- 0.93581 0.94892 0.96741 0.97281 1.03017 Alpha virt. eigenvalues -- 1.11692 1.17294 1.22141 1.23793 1.32956 Alpha virt. eigenvalues -- 1.43910 1.46350 1.50420 1.58107 1.68280 Alpha virt. eigenvalues -- 1.69104 1.71788 1.81910 1.85530 1.86309 Alpha virt. eigenvalues -- 1.91323 1.94368 1.95854 2.01525 2.11638 Alpha virt. eigenvalues -- 2.11745 2.18049 2.18837 2.22283 2.22953 Alpha virt. eigenvalues -- 2.26459 2.28060 2.47144 2.49129 2.50620 Alpha virt. eigenvalues -- 2.51635 2.63598 2.76026 2.84914 2.88006 Alpha virt. eigenvalues -- 2.92798 4.11187 4.11591 4.20355 4.23671 Alpha virt. eigenvalues -- 4.39011 4.54084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042297 0.370352 0.366582 0.381787 -0.064357 -0.039546 2 H 0.370352 0.590164 -0.034489 -0.038648 0.003697 -0.006445 3 H 0.366582 -0.034489 0.586516 -0.037010 0.003843 -0.005932 4 C 0.381787 -0.038648 -0.037010 4.795826 0.374331 0.676470 5 H -0.064357 0.003697 0.003843 0.374331 0.595492 -0.044051 6 C -0.039546 -0.006445 -0.005932 0.676470 -0.044051 5.022601 7 H 0.004703 -0.000098 -0.000072 -0.020799 -0.008324 0.363843 8 H -0.010143 0.001863 0.002211 -0.039161 0.005993 0.371275 9 C 0.361530 -0.040416 -0.030875 -0.032630 -0.003957 0.003147 10 H -0.040416 0.005801 -0.002815 -0.004684 0.001781 0.000274 11 H -0.030875 -0.002815 -0.002872 0.004160 0.000232 -0.000162 12 C -0.032630 -0.004684 0.004160 -0.004649 0.002355 0.000240 13 H -0.003957 0.001781 0.000232 0.002355 0.000817 0.000021 14 C 0.003147 0.000274 -0.000162 0.000240 0.000021 -0.000003 15 H -0.000162 -0.000004 0.000002 0.000001 0.000011 0.000000 16 H 0.000173 0.000007 0.000001 -0.000007 -0.000002 0.000000 7 8 9 10 11 12 1 C 0.004703 -0.010143 0.361530 -0.040416 -0.030875 -0.032630 2 H -0.000098 0.001863 -0.040416 0.005801 -0.002815 -0.004684 3 H -0.000072 0.002211 -0.030875 -0.002815 -0.002872 0.004160 4 C -0.020799 -0.039161 -0.032630 -0.004684 0.004160 -0.004649 5 H -0.008324 0.005993 -0.003957 0.001781 0.000232 0.002355 6 C 0.363843 0.371275 0.003147 0.000274 -0.000162 0.000240 7 H 0.566477 -0.044123 -0.000162 -0.000004 0.000002 0.000001 8 H -0.044123 0.579114 0.000173 0.000007 0.000001 -0.000007 9 C -0.000162 0.000173 5.042297 0.370352 0.366582 0.381787 10 H -0.000004 0.000007 0.370352 0.590164 -0.034489 -0.038648 11 H 0.000002 0.000001 0.366582 -0.034489 0.586516 -0.037010 12 C 0.000001 -0.000007 0.381787 -0.038648 -0.037010 4.795826 13 H 0.000011 -0.000002 -0.064357 0.003697 0.003843 0.374331 14 C 0.000000 0.000000 -0.039546 -0.006445 -0.005932 0.676470 15 H 0.000000 0.000000 0.004703 -0.000098 -0.000072 -0.020799 16 H 0.000000 0.000000 -0.010143 0.001863 0.002211 -0.039161 13 14 15 16 1 C -0.003957 0.003147 -0.000162 0.000173 2 H 0.001781 0.000274 -0.000004 0.000007 3 H 0.000232 -0.000162 0.000002 0.000001 4 C 0.002355 0.000240 0.000001 -0.000007 5 H 0.000817 0.000021 0.000011 -0.000002 6 C 0.000021 -0.000003 0.000000 0.000000 7 H 0.000011 0.000000 0.000000 0.000000 8 H -0.000002 0.000000 0.000000 0.000000 9 C -0.064357 -0.039546 0.004703 -0.010143 10 H 0.003697 -0.006445 -0.000098 0.001863 11 H 0.003843 -0.005932 -0.000072 0.002211 12 C 0.374331 0.676470 -0.020799 -0.039161 13 H 0.595492 -0.044051 -0.008324 0.005993 14 C -0.044051 5.022601 0.363843 0.371275 15 H -0.008324 0.363843 0.566477 -0.044123 16 H 0.005993 0.371275 -0.044123 0.579114 Mulliken charges: 1 1 C -0.308484 2 H 0.153661 3 H 0.150679 4 C -0.057582 5 H 0.132118 6 C -0.341734 7 H 0.138544 8 H 0.132799 9 C -0.308484 10 H 0.153661 11 H 0.150679 12 C -0.057582 13 H 0.132118 14 C -0.341734 15 H 0.138544 16 H 0.132799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004145 4 C 0.074536 6 C -0.070392 9 C -0.004145 12 C 0.074536 14 C -0.070392 Electronic spatial extent (au): = 865.4330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3594 Tot= 0.3594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4060 YY= -37.7555 ZZ= -37.1191 XY= 0.7258 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3125 YY= 0.3380 ZZ= 0.9745 XY= 0.7258 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8769 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2435 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2891 XYZ= 4.7815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3233 YYYY= -876.0164 ZZZZ= -164.6773 XXXY= 92.3862 XXXZ= 0.0000 YYYX= 85.6038 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -181.3755 XXZZ= -43.6228 YYZZ= -173.6113 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.2562 N-N= 2.132966526834D+02 E-N=-9.685811405414D+02 KE= 2.322160234050D+02 Symmetry A KE= 1.172573322707D+02 Symmetry B KE= 1.149586911343D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C6H10|FT311|24-Oct- 2013|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Hi gher level chair calculation||0,1|C,-0.4491443426,0.8107032023,-0.2600 360329|H,0.6475754704,0.7312226018,-0.2610627374|H,-0.7117145439,1.313 3759314,0.6801883918|C,-0.9016862563,1.6609763111,-1.4313918143|H,-1.5 553845868,1.1734637502,-2.1564113458|C,-0.5685335161,2.9367063133,-1.6 299017061|H,-0.9309611411,3.4939926411,-2.4895013635|H,0.0795919165,3. 4770822902,-0.941650479|C,-1.0534772974,-0.6024243023,-0.2600360329|H, -2.1501971104,-0.5229437018,-0.2610627374|H,-0.7909070961,-1.105097031 4,0.6801883918|C,-0.6009353837,-1.4526974111,-1.4313918143|H,0.0527629 468,-0.9651848502,-2.1564113458|C,-0.9340881239,-2.7284274133,-1.62990 17061|H,-0.5716604989,-3.2857137411,-2.4895013635|H,-1.5822135565,-3.2 688033902,-0.941650479||Version=EM64W-G09RevD.01|State=1-A|HF=-234.604 5178|RMSD=5.526e-009|RMSF=2.780e-006|Dipole=0.,0.,0.1413992|Quadrupole =-0.6336041,-0.090878,0.7244821,0.7707251,0.,0.|PG=C02 [X(C6H10)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:54:56 2013.