Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6880. 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-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G. chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07407 1.62329 0. H -0.48685 2.61059 0. C 0.22034 0.91227 1.20134 H 0.04423 1.32838 2.17372 H 0.63408 -0.07768 1.15383 C 0.22034 0.91227 -1.20134 H 0.63408 -0.07768 -1.15383 H 0.04423 1.32838 -2.17372 C 0.07407 -1.62329 0. H 0.48685 -2.61059 0. C -0.22034 -0.91227 1.20134 H -0.04423 -1.32838 2.17372 H -0.63408 0.07768 1.15383 C -0.22034 -0.91227 -1.20134 H -0.63408 0.07768 -1.15383 H -0.04423 -1.32838 -2.17372 Add virtual bond connecting atoms C11 and H5 Dist= 2.26D+00. Add virtual bond connecting atoms H13 and C3 Dist= 2.26D+00. Add virtual bond connecting atoms H13 and H5 Dist= 2.41D+00. Add virtual bond connecting atoms C14 and H7 Dist= 2.26D+00. Add virtual bond connecting atoms H15 and C6 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0701 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4267 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4267 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.1953 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.1953 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.2776 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.1953 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.1953 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0701 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4267 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4267 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.643 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.643 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.7135 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.434 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.1079 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 99.6133 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.458 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 100.9291 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 111.497 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.1079 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 122.434 calculate D2E/DX2 analytically ! ! A12 A(1,6,15) 99.6133 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.458 calculate D2E/DX2 analytically ! ! A14 A(7,6,15) 68.2864 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 100.9291 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 111.497 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 122.643 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 122.643 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 114.7135 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 99.6133 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 100.9291 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 122.434 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 120.1079 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.458 calculate D2E/DX2 analytically ! ! A25 A(3,13,11) 111.497 calculate D2E/DX2 analytically ! ! A26 A(7,14,9) 99.6133 calculate D2E/DX2 analytically ! ! A27 A(7,14,15) 68.2864 calculate D2E/DX2 analytically ! ! A28 A(7,14,16) 100.9291 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 120.1079 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 122.434 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 117.458 calculate D2E/DX2 analytically ! ! A32 A(6,15,14) 111.497 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0098 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9855 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) 109.591 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -179.7768 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.2184 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) -70.176 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -179.9855 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0098 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) -109.591 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -0.2184 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 179.7768 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,15) 70.176 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) -93.5688 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,11) 86.4267 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,11) 124.146 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,11) -109.9293 calculate D2E/DX2 analytically ! ! D17 D(3,5,11,9) 124.146 calculate D2E/DX2 analytically ! ! D18 D(3,5,11,12) -109.9293 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,14) 93.5688 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,14) -86.4267 calculate D2E/DX2 analytically ! ! D21 D(15,6,7,14) 4.8941 calculate D2E/DX2 analytically ! ! D22 D(1,6,15,14) -124.146 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,14) -5.4487 calculate D2E/DX2 analytically ! ! D24 D(8,6,15,14) 109.9293 calculate D2E/DX2 analytically ! ! D25 D(6,7,14,9) -124.146 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,15) -5.4487 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,16) 109.9293 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,5) 109.591 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) -0.0098 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 179.9855 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,5) -70.176 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -179.7768 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 0.2184 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) -109.591 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) -179.9855 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 0.0098 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,7) 70.176 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) -0.2184 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) 179.7768 calculate D2E/DX2 analytically ! ! D40 D(9,11,13,3) -93.5688 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,3) 86.4267 calculate D2E/DX2 analytically ! ! D42 D(7,14,15,6) 4.8941 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,6) 93.5688 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,6) -86.4267 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.074073 1.623290 0.000000 2 1 0 -0.486848 2.610588 0.000000 3 6 0 0.220339 0.912268 1.201337 4 1 0 0.044227 1.328375 2.173716 5 1 0 0.634078 -0.077676 1.153833 6 6 0 0.220339 0.912268 -1.201337 7 1 0 0.634078 -0.077676 -1.153833 8 1 0 0.044227 1.328375 -2.173716 9 6 0 0.074073 -1.623290 0.000000 10 1 0 0.486848 -2.610588 0.000000 11 6 0 -0.220339 -0.912268 1.201337 12 1 0 -0.044227 -1.328375 2.173716 13 1 0 -0.634078 0.077676 1.153833 14 6 0 -0.220339 -0.912268 -1.201337 15 1 0 -0.634078 0.077676 -1.153833 16 1 0 -0.044227 -1.328375 -2.173716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070112 0.000000 3 C 1.426689 2.197184 0.000000 4 H 2.196818 2.578983 1.072232 0.000000 5 H 2.173959 3.132822 1.073977 1.834412 0.000000 6 C 1.426689 2.197184 2.402674 3.405164 2.588049 7 H 2.173959 3.132822 2.588049 3.660258 2.307666 8 H 2.196818 2.578983 3.405164 4.347432 3.660258 9 C 3.249959 4.270874 2.809566 3.665824 2.008447 10 H 4.270874 5.311193 3.731589 4.520663 2.787230 11 C 2.809566 3.731589 1.877000 2.456827 1.195336 12 H 3.665824 4.520663 2.456827 2.658223 1.750573 13 H 2.008447 2.787230 1.195336 1.750573 1.277635 14 C 2.809566 3.731589 3.048930 4.059737 2.640719 15 H 2.008447 2.787230 2.640719 3.618968 2.637741 16 H 3.665824 4.520663 4.059737 5.095715 3.618968 6 7 8 9 10 6 C 0.000000 7 H 1.073977 0.000000 8 H 1.072232 1.834412 0.000000 9 C 2.809566 2.008447 3.665824 0.000000 10 H 3.731589 2.787230 4.520663 1.070112 0.000000 11 C 3.048930 2.640719 4.059737 1.426689 2.197184 12 H 4.059737 3.618968 5.095715 2.196818 2.578983 13 H 2.640719 2.637741 3.618968 2.173959 3.132822 14 C 1.877000 1.195336 2.456827 1.426689 2.197184 15 H 1.195336 1.277635 1.750573 2.173959 3.132822 16 H 2.456827 1.750573 2.658223 2.196818 2.578983 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.402674 3.405164 2.588049 0.000000 15 H 2.588049 3.660258 2.307666 1.073977 0.000000 16 H 3.405164 4.347432 3.660258 1.072232 1.834412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552583 1.528140 0.000000 2 1 0 0.548919 2.598246 0.000000 3 6 0 0.552583 0.758574 1.201337 4 1 0 0.549058 1.210402 2.173716 5 1 0 0.556125 -0.314346 1.153833 6 6 0 0.552583 0.758574 -1.201337 7 1 0 0.556125 -0.314346 -1.153833 8 1 0 0.549058 1.210402 -2.173716 9 6 0 -0.552583 -1.528140 0.000000 10 1 0 -0.548919 -2.598246 0.000000 11 6 0 -0.552583 -0.758574 1.201337 12 1 0 -0.549058 -1.210402 2.173716 13 1 0 -0.556125 0.314346 1.153833 14 6 0 -0.552583 -0.758574 -1.201337 15 1 0 -0.556125 0.314346 -1.153833 16 1 0 -0.549058 -1.210402 -2.173716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1512792 3.9288664 2.3192827 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.9903895973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.11D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.092902234 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.9954 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.29D-02 1.27D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 9.04D-03 5.40D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 5.06D-04 8.89D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.08D-05 5.58D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 1.48D-07 6.49D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.96D-09 7.83D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.39D-11 1.08D-06. 10 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.39D-13 7.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 115 with 15 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 (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19171 -11.19111 -11.19072 -11.19035 -11.17131 Alpha occ. eigenvalues -- -11.17126 -1.22587 -1.13950 -1.03323 -0.88078 Alpha occ. eigenvalues -- -0.85398 -0.70520 -0.69834 -0.66436 -0.66085 Alpha occ. eigenvalues -- -0.60629 -0.60032 -0.57852 -0.56150 -0.51905 Alpha occ. eigenvalues -- -0.40220 -0.24887 -0.22978 Alpha virt. eigenvalues -- 0.14021 0.14660 0.25461 0.25947 0.30847 Alpha virt. eigenvalues -- 0.32551 0.35523 0.35702 0.36484 0.38228 Alpha virt. eigenvalues -- 0.41656 0.42533 0.42768 0.46609 0.49711 Alpha virt. eigenvalues -- 0.57365 0.63457 0.81830 0.86331 0.89279 Alpha virt. eigenvalues -- 0.93666 0.94365 0.97265 1.00663 1.04119 Alpha virt. eigenvalues -- 1.05321 1.08261 1.14910 1.16021 1.19552 Alpha virt. eigenvalues -- 1.20804 1.28755 1.30202 1.32244 1.32937 Alpha virt. eigenvalues -- 1.34169 1.36470 1.36653 1.42748 1.46909 Alpha virt. eigenvalues -- 1.47581 1.55114 1.60153 1.65897 1.67295 Alpha virt. eigenvalues -- 1.93199 1.93214 2.10042 2.13112 2.32832 Alpha virt. eigenvalues -- 2.51556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342164 0.411596 0.419672 -0.029306 -0.019789 0.419672 2 H 0.411596 0.407747 -0.028466 -0.001060 0.001232 -0.028466 3 C 0.419672 -0.028466 6.001968 0.381134 0.367493 -0.150533 4 H -0.029306 -0.001060 0.381134 0.393613 -0.008860 0.002189 5 H -0.019789 0.001232 0.367493 -0.008860 0.545747 0.008616 6 C 0.419672 -0.028466 -0.150533 0.002189 0.008616 6.001968 7 H -0.019789 0.001232 0.008616 -0.000050 0.004753 0.367493 8 H -0.029306 -0.001060 0.002189 -0.000018 -0.000050 0.381134 9 C 0.014178 -0.000147 -0.071794 0.001911 -0.052194 -0.071794 10 H -0.000147 0.000000 -0.000312 -0.000006 -0.001309 -0.000312 11 C -0.071794 -0.000312 -0.127125 -0.012343 -0.102006 0.000538 12 H 0.001911 -0.000006 -0.012343 -0.001000 -0.001846 -0.000010 13 H -0.052194 -0.001309 -0.102006 -0.001846 -0.156714 -0.003882 14 C -0.071794 -0.000312 0.000538 -0.000010 -0.003882 -0.127125 15 H -0.052194 -0.001309 -0.003882 0.000052 -0.002852 -0.102006 16 H 0.001911 -0.000006 -0.000010 0.000000 0.000052 -0.012343 7 8 9 10 11 12 1 C -0.019789 -0.029306 0.014178 -0.000147 -0.071794 0.001911 2 H 0.001232 -0.001060 -0.000147 0.000000 -0.000312 -0.000006 3 C 0.008616 0.002189 -0.071794 -0.000312 -0.127125 -0.012343 4 H -0.000050 -0.000018 0.001911 -0.000006 -0.012343 -0.001000 5 H 0.004753 -0.000050 -0.052194 -0.001309 -0.102006 -0.001846 6 C 0.367493 0.381134 -0.071794 -0.000312 0.000538 -0.000010 7 H 0.545747 -0.008860 -0.052194 -0.001309 -0.003882 0.000052 8 H -0.008860 0.393613 0.001911 -0.000006 -0.000010 0.000000 9 C -0.052194 0.001911 5.342164 0.411596 0.419672 -0.029306 10 H -0.001309 -0.000006 0.411596 0.407747 -0.028466 -0.001060 11 C -0.003882 -0.000010 0.419672 -0.028466 6.001968 0.381134 12 H 0.000052 0.000000 -0.029306 -0.001060 0.381134 0.393613 13 H -0.002852 0.000052 -0.019789 0.001232 0.367493 -0.008860 14 C -0.102006 -0.012343 0.419672 -0.028466 -0.150533 0.002189 15 H -0.156714 -0.001846 -0.019789 0.001232 0.008616 -0.000050 16 H -0.001846 -0.001000 -0.029306 -0.001060 0.002189 -0.000018 13 14 15 16 1 C -0.052194 -0.071794 -0.052194 0.001911 2 H -0.001309 -0.000312 -0.001309 -0.000006 3 C -0.102006 0.000538 -0.003882 -0.000010 4 H -0.001846 -0.000010 0.000052 0.000000 5 H -0.156714 -0.003882 -0.002852 0.000052 6 C -0.003882 -0.127125 -0.102006 -0.012343 7 H -0.002852 -0.102006 -0.156714 -0.001846 8 H 0.000052 -0.012343 -0.001846 -0.001000 9 C -0.019789 0.419672 -0.019789 -0.029306 10 H 0.001232 -0.028466 0.001232 -0.001060 11 C 0.367493 -0.150533 0.008616 0.002189 12 H -0.008860 0.002189 -0.000050 -0.000018 13 H 0.545747 0.008616 0.004753 -0.000050 14 C 0.008616 6.001968 0.367493 0.381134 15 H 0.004753 0.367493 0.545747 -0.008860 16 H -0.000050 0.381134 -0.008860 0.393613 Mulliken charges: 1 1 C -0.264789 2 H 0.240646 3 C -0.685138 4 H 0.275600 5 H 0.421609 6 C -0.685138 7 H 0.421609 8 H 0.275600 9 C -0.264789 10 H 0.240646 11 C -0.685138 12 H 0.275600 13 H 0.421609 14 C -0.685138 15 H 0.421609 16 H 0.275600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024144 3 C 0.012072 6 C 0.012072 9 C -0.024144 11 C 0.012072 14 C 0.012072 APT charges: 1 1 C -0.691900 2 H 0.664895 3 C -0.960812 4 H 0.644000 5 H 0.330314 6 C -0.960812 7 H 0.330314 8 H 0.644000 9 C -0.691900 10 H 0.664895 11 C -0.960812 12 H 0.644000 13 H 0.330314 14 C -0.960812 15 H 0.330314 16 H 0.644000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027005 3 C 0.013503 6 C 0.013503 9 C -0.027005 11 C 0.013503 14 C 0.013503 Electronic spatial extent (au): = 568.4511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4804 YY= -36.4920 ZZ= -32.6264 XY= -1.6676 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9475 YY= 3.0409 ZZ= 6.9066 XY= -1.6676 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.7290 YYYY= -301.5101 ZZZZ= -274.0124 XXXY= -78.8791 XXXZ= 0.0000 YYYX= -55.8455 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.5537 XXZZ= -84.3944 YYZZ= -96.3232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.1698 N-N= 2.379903895973D+02 E-N=-1.012894187522D+03 KE= 2.321577758761D+02 Symmetry AG KE= 7.496730322162D+01 Symmetry BG KE= 3.967912532176D+01 Symmetry AU KE= 4.167067595134D+01 Symmetry BU KE= 7.584067138139D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.832 23.691 82.610 0.000 0.000 77.313 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 0.048070455 -0.037734764 0.000000000 2 1 -0.006573916 -0.005527611 0.000000000 3 6 0.053270102 0.145698949 -0.016589472 4 1 -0.000174587 -0.007985247 0.000477413 5 1 0.155530142 0.050823101 0.010213738 6 6 0.053270102 0.145698949 0.016589472 7 1 0.155530142 0.050823101 -0.010213738 8 1 -0.000174587 -0.007985247 -0.000477413 9 6 -0.048070455 0.037734764 0.000000000 10 1 0.006573916 0.005527611 0.000000000 11 6 -0.053270102 -0.145698949 -0.016589472 12 1 0.000174587 0.007985247 0.000477413 13 1 -0.155530142 -0.050823101 0.010213738 14 6 -0.053270102 -0.145698949 0.016589472 15 1 -0.155530142 -0.050823101 -0.010213738 16 1 0.000174587 0.007985247 -0.000477413 ------------------------------------------------------------------- Cartesian Forces: Max 0.155530142 RMS 0.066574695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.139931175 RMS 0.029704176 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18188 0.00509 0.00744 0.00843 0.00877 Eigenvalues --- 0.01159 0.01803 0.02004 0.02537 0.02752 Eigenvalues --- 0.02832 0.02986 0.03797 0.04519 0.05482 Eigenvalues --- 0.06572 0.07271 0.07610 0.08194 0.08197 Eigenvalues --- 0.08666 0.09330 0.09952 0.12558 0.12598 Eigenvalues --- 0.12939 0.18906 0.19037 0.21069 0.23686 Eigenvalues --- 0.25480 0.33189 0.34374 0.37350 0.40171 Eigenvalues --- 0.40381 0.40506 0.40531 0.40643 0.40657 Eigenvalues --- 0.40739 0.46504 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.33381 -0.33381 0.32846 0.32846 0.23140 R2 R15 R3 A25 A9 1 0.23140 -0.22900 -0.22900 -0.14421 -0.14421 RFO step: Lambda0=1.382916602D-05 Lambda=-2.16075770D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.02365463 RMS(Int)= 0.00041576 Iteration 2 RMS(Cart)= 0.00027143 RMS(Int)= 0.00015772 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015772 ClnCor: largest displacement from symmetrization is 2.21D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02222 -0.00256 0.00000 0.00049 0.00048 2.02270 R2 2.69605 -0.02038 0.00000 -0.02352 -0.02498 2.67107 R3 2.69605 -0.01968 0.00000 -0.02375 -0.02498 2.67107 R4 2.02622 -0.00264 0.00000 -0.00079 -0.00079 2.02544 R5 2.02952 0.02717 0.00000 0.00583 0.00556 2.03508 R6 2.25886 0.11751 0.00000 0.13202 0.13173 2.39059 R7 2.25886 0.11751 0.00000 0.13202 0.13173 2.39059 R8 2.41438 0.07267 0.00000 0.07596 0.07682 2.49120 R9 2.02952 0.04597 0.00000 0.00834 0.00556 2.03508 R10 2.02622 -0.00264 0.00000 -0.00069 -0.00079 2.02544 R11 2.25886 0.13993 0.00000 0.14876 0.13173 2.39059 R12 2.25886 0.13993 0.00000 0.14876 0.13173 2.39059 R13 2.02222 -0.00256 0.00000 0.00049 0.00048 2.02270 R14 2.69605 -0.02038 0.00000 -0.02352 -0.02498 2.67107 R15 2.69605 -0.01968 0.00000 -0.02375 -0.02498 2.67107 R16 2.02622 -0.00264 0.00000 -0.00079 -0.00079 2.02544 R17 2.02952 0.02717 0.00000 0.00583 0.00556 2.03508 R18 2.02952 0.04597 0.00000 0.00834 0.00556 2.03508 R19 2.02622 -0.00264 0.00000 -0.00069 -0.00079 2.02544 A1 2.14052 -0.00886 0.00000 -0.00907 -0.00980 2.13072 A2 2.14052 -0.00885 0.00000 -0.00847 -0.00980 2.13072 A3 2.00213 0.01769 0.00000 0.01751 0.01953 2.02165 A4 2.13688 0.01055 0.00000 0.01034 0.01007 2.14695 A5 2.09628 -0.00623 0.00000 -0.00686 -0.00650 2.08978 A6 1.73858 0.00657 0.00000 0.00346 0.00346 1.74204 A7 2.05003 -0.00432 0.00000 -0.00348 -0.00362 2.04641 A8 1.76155 -0.00495 0.00000 -0.01082 -0.01061 1.75093 A9 1.94599 0.00865 0.00000 0.00605 0.00630 1.95229 A10 2.09628 -0.00796 0.00000 -0.00640 -0.00650 2.08978 A11 2.13688 0.01064 0.00000 0.00853 0.01007 2.14695 A12 1.73858 -0.00492 0.00000 -0.00326 0.00346 1.74204 A13 2.05003 -0.00268 0.00000 -0.00213 -0.00362 2.04641 A14 1.19182 0.01460 0.00000 0.01125 -0.00560 1.18622 A15 1.76155 -0.00725 0.00000 -0.01256 -0.01061 1.75093 A16 1.94599 -0.01433 0.00000 -0.01081 0.00630 1.95229 A17 2.14052 -0.00886 0.00000 -0.00907 -0.00980 2.13072 A18 2.14052 -0.00885 0.00000 -0.00847 -0.00980 2.13072 A19 2.00213 0.01769 0.00000 0.01751 0.01953 2.02165 A20 1.73858 0.00657 0.00000 0.00346 0.00346 1.74204 A21 1.76155 -0.00495 0.00000 -0.01082 -0.01061 1.75093 A22 2.13688 0.01055 0.00000 0.01034 0.01007 2.14695 A23 2.09628 -0.00623 0.00000 -0.00686 -0.00650 2.08978 A24 2.05003 -0.00432 0.00000 -0.00348 -0.00362 2.04641 A25 1.94599 0.00865 0.00000 0.00605 0.00630 1.95229 A26 1.73858 -0.00492 0.00000 -0.00326 0.00346 1.74204 A27 1.19182 0.01460 0.00000 0.01125 -0.00560 1.18622 A28 1.76155 -0.00725 0.00000 -0.01256 -0.01061 1.75093 A29 2.09628 -0.00796 0.00000 -0.00640 -0.00650 2.08978 A30 2.13688 0.01064 0.00000 0.00853 0.01007 2.14695 A31 2.05003 -0.00268 0.00000 -0.00213 -0.00362 2.04641 A32 1.94599 -0.01433 0.00000 -0.01081 0.00630 1.95229 D1 -0.00017 -0.00269 0.00000 0.00018 0.00016 -0.00001 D2 3.14134 -0.00524 0.00000 -0.01067 -0.01089 3.13045 D3 1.91272 0.00023 0.00000 -0.00663 -0.00650 1.90623 D4 -3.13770 0.00376 0.00000 0.00844 0.01024 -3.12746 D5 0.00381 0.00121 0.00000 -0.00241 -0.00081 0.00300 D6 -1.22480 0.00668 0.00000 0.00163 0.00358 -1.22122 D7 -3.14134 -0.00471 0.00000 0.00211 0.01089 -3.13045 D8 0.00017 0.00128 0.00000 -0.00119 -0.00016 0.00001 D9 -1.91272 0.00965 0.00000 0.01348 0.00650 -1.90623 D10 -0.00381 -0.01117 0.00000 -0.00615 0.00081 -0.00300 D11 3.13770 -0.00517 0.00000 -0.00945 -0.01024 3.12746 D12 1.22480 0.00320 0.00000 0.00521 -0.00358 1.22122 D13 -1.63308 0.00268 0.00000 0.00667 0.00661 -1.62648 D14 1.50843 0.00026 0.00000 -0.00365 -0.00382 1.50461 D15 2.16676 -0.01476 0.00000 -0.01503 -0.01492 2.15183 D16 -1.91863 -0.00275 0.00000 -0.00642 -0.00656 -1.92519 D17 2.16676 -0.01476 0.00000 -0.01503 -0.01492 2.15183 D18 -1.91863 -0.00275 0.00000 -0.00642 -0.00656 -1.92519 D19 1.63308 0.00079 0.00000 -0.00251 -0.00661 1.62648 D20 -1.50843 -0.00492 0.00000 0.00063 0.00382 -1.50461 D21 0.08542 -0.00506 0.00000 -0.00777 -0.01027 0.07515 D22 -2.16676 0.00905 0.00000 0.00876 0.01492 -2.15183 D23 -0.09510 0.00189 0.00000 0.00277 0.00679 -0.08831 D24 1.91863 0.00190 0.00000 0.00514 0.00656 1.92519 D25 -2.16676 0.00905 0.00000 0.00876 0.01492 -2.15183 D26 -0.09510 0.00189 0.00000 0.00277 0.00679 -0.08831 D27 1.91863 0.00190 0.00000 0.00514 0.00656 1.92519 D28 1.91272 0.00023 0.00000 -0.00663 -0.00650 1.90623 D29 -0.00017 -0.00269 0.00000 0.00018 0.00016 -0.00001 D30 3.14134 -0.00524 0.00000 -0.01067 -0.01089 3.13045 D31 -1.22480 0.00668 0.00000 0.00163 0.00358 -1.22122 D32 -3.13770 0.00376 0.00000 0.00844 0.01024 -3.12746 D33 0.00381 0.00121 0.00000 -0.00241 -0.00081 0.00300 D34 -1.91272 0.00965 0.00000 0.01348 0.00650 -1.90623 D35 -3.14134 -0.00471 0.00000 0.00211 0.01089 -3.13045 D36 0.00017 0.00128 0.00000 -0.00119 -0.00016 0.00001 D37 1.22480 0.00320 0.00000 0.00521 -0.00358 1.22122 D38 -0.00381 -0.01117 0.00000 -0.00615 0.00081 -0.00300 D39 3.13770 -0.00517 0.00000 -0.00945 -0.01024 3.12746 D40 -1.63308 0.00268 0.00000 0.00667 0.00661 -1.62648 D41 1.50843 0.00026 0.00000 -0.00365 -0.00382 1.50461 D42 0.08542 -0.00506 0.00000 -0.00777 -0.01027 0.07515 D43 1.63308 0.00079 0.00000 -0.00251 -0.00661 1.62648 D44 -1.50843 -0.00492 0.00000 0.00063 0.00382 -1.50461 Item Value Threshold Converged? Maximum Force 0.139931 0.000450 NO RMS Force 0.029704 0.000300 NO Maximum Displacement 0.058829 0.001800 NO RMS Displacement 0.022810 0.001200 NO Predicted change in Energy=-7.330091D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059248 1.633762 0.000000 2 1 0 -0.489476 2.613861 0.000000 3 6 0 0.234262 0.942734 1.197592 4 1 0 0.046142 1.353136 2.169687 5 1 0 0.657498 -0.046546 1.153471 6 6 0 0.234262 0.942734 -1.197592 7 1 0 0.657498 -0.046546 -1.153471 8 1 0 0.046142 1.353136 -2.169687 9 6 0 0.059248 -1.633762 0.000000 10 1 0 0.489476 -2.613861 0.000000 11 6 0 -0.234262 -0.942734 1.197592 12 1 0 -0.046142 -1.353136 2.169687 13 1 0 -0.657498 0.046546 1.153471 14 6 0 -0.234262 -0.942734 -1.197592 15 1 0 -0.657498 0.046546 -1.153471 16 1 0 -0.046142 -1.353136 -2.169687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070368 0.000000 3 C 1.413469 2.179607 0.000000 4 H 2.190297 2.565902 1.071814 0.000000 5 H 2.160476 3.118302 1.076917 1.834546 0.000000 6 C 1.413469 2.179607 2.395185 3.397409 2.585595 7 H 2.160476 3.118302 2.585595 3.657355 2.306942 8 H 2.190297 2.565902 3.397409 4.339374 3.657355 9 C 3.269673 4.282920 2.846611 3.691785 2.051257 10 H 4.282920 5.318592 3.761479 4.543253 2.819545 11 C 2.846611 3.761479 1.942808 2.508907 1.265044 12 H 3.691785 4.543253 2.508907 2.707844 1.798606 13 H 2.051257 2.819545 1.265044 1.798606 1.318288 14 C 2.846611 3.761479 3.084058 4.085121 2.669436 15 H 2.051257 2.819545 2.669436 3.639460 2.657040 16 H 3.691785 4.543253 4.085121 5.114937 3.639460 6 7 8 9 10 6 C 0.000000 7 H 1.076917 0.000000 8 H 1.071814 1.834546 0.000000 9 C 2.846611 2.051257 3.691785 0.000000 10 H 3.761479 2.819545 4.543253 1.070368 0.000000 11 C 3.084058 2.669436 4.085121 1.413469 2.179607 12 H 4.085121 3.639460 5.114937 2.190297 2.565902 13 H 2.669436 2.657040 3.639460 2.160476 3.118302 14 C 1.942808 1.265044 2.508907 1.413469 2.179607 15 H 1.265044 1.318288 1.798606 2.160476 3.118302 16 H 2.508907 1.798606 2.707844 2.190297 2.565902 11 12 13 14 15 11 C 0.000000 12 H 1.071814 0.000000 13 H 1.076917 1.834546 0.000000 14 C 2.395185 3.397409 2.585595 0.000000 15 H 2.585595 3.657355 2.306942 1.076917 0.000000 16 H 3.397409 4.339374 3.657355 1.071814 1.834546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584171 1.526903 0.000000 2 1 0 0.571343 2.597195 0.000000 3 6 0 0.584171 0.776125 1.197592 4 1 0 0.571465 1.227409 2.169687 5 1 0 0.586975 -0.299884 1.153471 6 6 0 0.584171 0.776125 -1.197592 7 1 0 0.586975 -0.299884 -1.153471 8 1 0 0.571465 1.227409 -2.169687 9 6 0 -0.584171 -1.526903 0.000000 10 1 0 -0.571343 -2.597195 0.000000 11 6 0 -0.584171 -0.776125 1.197592 12 1 0 -0.571465 -1.227409 2.169687 13 1 0 -0.586975 0.299884 1.153471 14 6 0 -0.584171 -0.776125 -1.197592 15 1 0 -0.586975 0.299884 -1.153471 16 1 0 -0.571465 -1.227409 -2.169687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1642461 3.8045828 2.2832573 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3791764408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.10D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 0.006824 Ang= 0.78 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.166498178 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.9962 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 0.039364918 -0.030085545 0.000000000 2 1 -0.007228044 -0.004751154 0.000000000 3 6 0.052818800 0.119661751 -0.014871301 4 1 -0.001951194 -0.006885071 0.000549608 5 1 0.131222343 0.051692032 0.009988080 6 6 0.052818800 0.119661751 0.014871301 7 1 0.131222343 0.051692032 -0.009988080 8 1 -0.001951194 -0.006885071 -0.000549608 9 6 -0.039364918 0.030085545 0.000000000 10 1 0.007228044 0.004751154 0.000000000 11 6 -0.052818800 -0.119661751 -0.014871301 12 1 0.001951194 0.006885071 0.000549608 13 1 -0.131222343 -0.051692032 0.009988080 14 6 -0.052818800 -0.119661751 0.014871301 15 1 -0.131222343 -0.051692032 -0.009988080 16 1 0.001951194 0.006885071 -0.000549608 ------------------------------------------------------------------- Cartesian Forces: Max 0.131222343 RMS 0.056743089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121676363 RMS 0.025361914 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.18184 0.00627 0.00744 0.00843 0.00877 Eigenvalues --- 0.01152 0.01803 0.02013 0.02537 0.02753 Eigenvalues --- 0.02832 0.02990 0.03797 0.04519 0.05482 Eigenvalues --- 0.06572 0.07175 0.07617 0.08193 0.08196 Eigenvalues --- 0.08666 0.09304 0.09951 0.11765 0.12598 Eigenvalues --- 0.12924 0.18902 0.19019 0.21056 0.23670 Eigenvalues --- 0.25479 0.33167 0.34374 0.37053 0.40170 Eigenvalues --- 0.40381 0.40506 0.40530 0.40627 0.40642 Eigenvalues --- 0.40739 0.46107 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.33312 -0.33312 0.32772 0.32772 0.23305 R2 R15 R3 A25 A9 1 0.23305 -0.23044 -0.23044 -0.14468 -0.14468 RFO step: Lambda0=4.532852976D-06 Lambda=-1.83766362D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.02352689 RMS(Int)= 0.00039767 Iteration 2 RMS(Cart)= 0.00025559 RMS(Int)= 0.00016297 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016297 ClnCor: largest displacement from symmetrization is 2.24D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02270 -0.00145 0.00000 0.00101 0.00101 2.02371 R2 2.67107 -0.01594 0.00000 -0.02014 -0.02136 2.64971 R3 2.67107 -0.01511 0.00000 -0.01944 -0.02136 2.64971 R4 2.02544 -0.00180 0.00000 -0.00024 -0.00024 2.02519 R5 2.03508 0.01769 0.00000 -0.00091 -0.00118 2.03390 R6 2.39059 0.10145 0.00000 0.13329 0.13297 2.52356 R7 2.39059 0.10145 0.00000 0.13329 0.13297 2.52356 R8 2.49120 0.06258 0.00000 0.07764 0.07855 2.56975 R9 2.03508 0.03292 0.00000 0.00084 -0.00118 2.03390 R10 2.02544 -0.00180 0.00000 -0.00019 -0.00024 2.02519 R11 2.39059 0.12168 0.00000 0.14908 0.13297 2.52356 R12 2.39059 0.12168 0.00000 0.14908 0.13297 2.52356 R13 2.02270 -0.00145 0.00000 0.00101 0.00101 2.02371 R14 2.67107 -0.01594 0.00000 -0.02014 -0.02136 2.64971 R15 2.67107 -0.01511 0.00000 -0.01944 -0.02136 2.64971 R16 2.02544 -0.00180 0.00000 -0.00024 -0.00024 2.02519 R17 2.03508 0.01769 0.00000 -0.00091 -0.00118 2.03390 R18 2.03508 0.03292 0.00000 0.00084 -0.00118 2.03390 R19 2.02544 -0.00180 0.00000 -0.00019 -0.00024 2.02519 A1 2.13072 -0.00729 0.00000 -0.00817 -0.00917 2.12155 A2 2.13072 -0.00727 0.00000 -0.00776 -0.00917 2.12155 A3 2.02165 0.01449 0.00000 0.01583 0.01820 2.03985 A4 2.14695 0.00857 0.00000 0.00810 0.00788 2.15483 A5 2.08978 -0.00501 0.00000 -0.00594 -0.00565 2.08413 A6 1.74204 0.00494 0.00000 0.00223 0.00224 1.74428 A7 2.04641 -0.00359 0.00000 -0.00229 -0.00244 2.04397 A8 1.75093 -0.00502 0.00000 -0.01156 -0.01134 1.73960 A9 1.95229 0.00699 0.00000 0.00564 0.00592 1.95821 A10 2.08978 -0.00620 0.00000 -0.00522 -0.00565 2.08413 A11 2.14695 0.00837 0.00000 0.00614 0.00788 2.15483 A12 1.74204 -0.00473 0.00000 -0.00396 0.00224 1.74428 A13 2.04641 -0.00213 0.00000 -0.00097 -0.00244 2.04397 A14 1.18622 0.01321 0.00000 0.01198 -0.00529 1.18093 A15 1.75093 -0.00703 0.00000 -0.01349 -0.01134 1.73960 A16 1.95229 -0.01298 0.00000 -0.01157 0.00592 1.95821 A17 2.13072 -0.00729 0.00000 -0.00817 -0.00917 2.12155 A18 2.13072 -0.00727 0.00000 -0.00776 -0.00917 2.12155 A19 2.02165 0.01449 0.00000 0.01583 0.01820 2.03985 A20 1.74204 0.00494 0.00000 0.00223 0.00224 1.74428 A21 1.75093 -0.00502 0.00000 -0.01156 -0.01134 1.73960 A22 2.14695 0.00857 0.00000 0.00810 0.00788 2.15483 A23 2.08978 -0.00501 0.00000 -0.00594 -0.00565 2.08413 A24 2.04641 -0.00359 0.00000 -0.00229 -0.00244 2.04397 A25 1.95229 0.00699 0.00000 0.00564 0.00592 1.95821 A26 1.74204 -0.00473 0.00000 -0.00396 0.00224 1.74428 A27 1.18622 0.01321 0.00000 0.01198 -0.00529 1.18093 A28 1.75093 -0.00703 0.00000 -0.01349 -0.01134 1.73960 A29 2.08978 -0.00620 0.00000 -0.00522 -0.00565 2.08413 A30 2.14695 0.00837 0.00000 0.00614 0.00788 2.15483 A31 2.04641 -0.00213 0.00000 -0.00097 -0.00244 2.04397 A32 1.95229 -0.01298 0.00000 -0.01157 0.00592 1.95821 D1 -0.00001 -0.00174 0.00000 0.00198 0.00196 0.00195 D2 3.13045 -0.00555 0.00000 -0.01199 -0.01221 3.11823 D3 1.90623 -0.00086 0.00000 -0.00760 -0.00746 1.89877 D4 -3.12746 0.00383 0.00000 0.00943 0.01096 -3.11650 D5 0.00300 0.00002 0.00000 -0.00453 -0.00321 -0.00022 D6 -1.22122 0.00470 0.00000 -0.00015 0.00154 -1.21968 D7 -3.13045 -0.00340 0.00000 0.00293 0.01221 -3.11823 D8 0.00001 0.00040 0.00000 -0.00277 -0.00196 -0.00195 D9 -1.90623 0.00937 0.00000 0.01468 0.00746 -1.89877 D10 -0.00300 -0.00897 0.00000 -0.00453 0.00321 0.00022 D11 3.12746 -0.00517 0.00000 -0.01023 -0.01096 3.11650 D12 1.22122 0.00381 0.00000 0.00722 -0.00154 1.21968 D13 -1.62648 0.00277 0.00000 0.00783 0.00776 -1.61872 D14 1.50461 -0.00075 0.00000 -0.00527 -0.00546 1.49915 D15 2.15183 -0.01247 0.00000 -0.01409 -0.01405 2.13778 D16 -1.92519 -0.00327 0.00000 -0.00863 -0.00875 -1.93394 D17 2.15183 -0.01247 0.00000 -0.01409 -0.01405 2.13778 D18 -1.92519 -0.00327 0.00000 -0.00863 -0.00875 -1.93394 D19 1.62648 0.00020 0.00000 -0.00321 -0.00776 1.61872 D20 -1.50461 -0.00346 0.00000 0.00212 0.00546 -1.49915 D21 0.07515 -0.00424 0.00000 -0.00747 -0.00982 0.06533 D22 -2.15183 0.00714 0.00000 0.00774 0.01405 -2.13778 D23 -0.08831 0.00191 0.00000 0.00330 0.00722 -0.08109 D24 1.92519 0.00227 0.00000 0.00725 0.00875 1.93394 D25 -2.15183 0.00714 0.00000 0.00774 0.01405 -2.13778 D26 -0.08831 0.00191 0.00000 0.00330 0.00722 -0.08109 D27 1.92519 0.00227 0.00000 0.00725 0.00875 1.93394 D28 1.90623 -0.00086 0.00000 -0.00760 -0.00746 1.89877 D29 -0.00001 -0.00174 0.00000 0.00198 0.00196 0.00195 D30 3.13045 -0.00555 0.00000 -0.01199 -0.01221 3.11823 D31 -1.22122 0.00470 0.00000 -0.00015 0.00154 -1.21968 D32 -3.12746 0.00383 0.00000 0.00943 0.01096 -3.11650 D33 0.00300 0.00002 0.00000 -0.00453 -0.00321 -0.00022 D34 -1.90623 0.00937 0.00000 0.01468 0.00746 -1.89877 D35 -3.13045 -0.00340 0.00000 0.00293 0.01221 -3.11823 D36 0.00001 0.00040 0.00000 -0.00277 -0.00196 -0.00195 D37 1.22122 0.00381 0.00000 0.00722 -0.00154 1.21968 D38 -0.00300 -0.00897 0.00000 -0.00453 0.00321 0.00022 D39 3.12746 -0.00517 0.00000 -0.01023 -0.01096 3.11650 D40 -1.62648 0.00277 0.00000 0.00783 0.00776 -1.61872 D41 1.50461 -0.00075 0.00000 -0.00527 -0.00546 1.49915 D42 0.07515 -0.00424 0.00000 -0.00747 -0.00982 0.06533 D43 1.62648 0.00020 0.00000 -0.00321 -0.00776 1.61872 D44 -1.50461 -0.00346 0.00000 0.00212 0.00546 -1.49915 Item Value Threshold Converged? Maximum Force 0.121676 0.000450 NO RMS Force 0.025362 0.000300 NO Maximum Displacement 0.062051 0.001800 NO RMS Displacement 0.022782 0.001200 NO Predicted change in Energy=-6.272652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044387 1.644529 0.000000 2 1 0 -0.492353 2.617234 0.000000 3 6 0 0.249420 0.971967 1.194744 4 1 0 0.047819 1.377417 2.166072 5 1 0 0.679788 -0.013709 1.154351 6 6 0 0.249420 0.971967 -1.194744 7 1 0 0.679788 -0.013709 -1.154351 8 1 0 0.047819 1.377417 -2.166072 9 6 0 0.044387 -1.644529 0.000000 10 1 0 0.492353 -2.617234 0.000000 11 6 0 -0.249420 -0.971967 1.194744 12 1 0 -0.047819 -1.377417 2.166072 13 1 0 -0.679788 0.013709 1.154351 14 6 0 -0.249420 -0.971967 -1.194744 15 1 0 -0.679788 0.013709 -1.154351 16 1 0 -0.047819 -1.377417 -2.166072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070900 0.000000 3 C 1.402168 2.164381 0.000000 4 H 2.184427 2.553586 1.071686 0.000000 5 H 2.146325 3.102951 1.076293 1.832538 0.000000 6 C 1.402168 2.164381 2.389489 3.391183 2.583607 7 H 2.146325 3.102951 2.583607 3.655110 2.308702 8 H 2.184427 2.553586 3.391183 4.332145 3.655110 9 C 3.290256 4.295429 2.883662 3.718069 2.096625 10 H 4.295429 5.326283 3.790619 4.565820 2.854119 11 C 2.883662 3.790619 2.006918 2.559577 1.335409 12 H 3.718069 4.565820 2.559577 2.756493 1.847347 13 H 2.096625 2.854119 1.335409 1.847347 1.359853 14 C 2.883662 3.790619 3.120477 4.111331 2.701839 15 H 2.096625 2.854119 2.701839 3.662557 2.679423 16 H 3.718069 4.565820 4.111331 5.134757 3.662557 6 7 8 9 10 6 C 0.000000 7 H 1.076293 0.000000 8 H 1.071686 1.832538 0.000000 9 C 2.883662 2.096625 3.718069 0.000000 10 H 3.790619 2.854119 4.565820 1.070900 0.000000 11 C 3.120477 2.701839 4.111331 1.402168 2.164381 12 H 4.111331 3.662557 5.134757 2.184427 2.553586 13 H 2.701839 2.679423 3.662557 2.146325 3.102951 14 C 2.006918 1.335409 2.559577 1.402168 2.164381 15 H 1.335409 1.359853 1.847347 2.146325 3.102951 16 H 2.559577 1.847347 2.756493 2.184427 2.553586 11 12 13 14 15 11 C 0.000000 12 H 1.071686 0.000000 13 H 1.076293 1.832538 0.000000 14 C 2.389489 3.391183 2.583607 0.000000 15 H 2.583607 3.655110 2.308702 1.076293 0.000000 16 H 3.391183 4.332145 3.655110 1.071686 1.832538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617657 1.524778 0.000000 2 1 0 0.596540 2.595470 0.000000 3 6 0 0.617657 0.790841 1.194744 4 1 0 0.595223 1.243090 2.166072 5 1 0 0.617454 -0.284693 1.154351 6 6 0 0.617657 0.790841 -1.194744 7 1 0 0.617454 -0.284693 -1.154351 8 1 0 0.595223 1.243090 -2.166072 9 6 0 -0.617657 -1.524778 0.000000 10 1 0 -0.596540 -2.595470 0.000000 11 6 0 -0.617657 -0.790841 1.194744 12 1 0 -0.595223 -1.243090 2.166072 13 1 0 -0.617454 0.284693 1.154351 14 6 0 -0.617657 -0.790841 -1.194744 15 1 0 -0.617454 0.284693 -1.154351 16 1 0 -0.595223 -1.243090 -2.166072 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1700866 3.6860892 2.2465500 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8443823318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.10D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 0.007507 Ang= 0.86 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.229684407 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.9968 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 0.030555624 -0.022177888 0.000000000 2 1 -0.006971355 -0.004006888 0.000000000 3 6 0.051188556 0.097652614 -0.011874532 4 1 -0.003138604 -0.005659742 0.000367123 5 1 0.112052248 0.050503631 0.009553579 6 6 0.051188556 0.097652614 0.011874532 7 1 0.112052248 0.050503631 -0.009553579 8 1 -0.003138604 -0.005659742 -0.000367123 9 6 -0.030555624 0.022177888 0.000000000 10 1 0.006971355 0.004006888 0.000000000 11 6 -0.051188556 -0.097652614 -0.011874532 12 1 0.003138604 0.005659742 0.000367123 13 1 -0.112052248 -0.050503631 0.009553579 14 6 -0.051188556 -0.097652614 0.011874532 15 1 -0.112052248 -0.050503631 -0.009553579 16 1 0.003138604 0.005659742 -0.000367123 ------------------------------------------------------------------- Cartesian Forces: Max 0.112052248 RMS 0.048547226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106019491 RMS 0.021767196 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.18175 0.00744 0.00842 0.00842 0.00877 Eigenvalues --- 0.01150 0.01805 0.02036 0.02535 0.02756 Eigenvalues --- 0.02831 0.02995 0.03796 0.04518 0.05482 Eigenvalues --- 0.06571 0.06880 0.07621 0.08191 0.08200 Eigenvalues --- 0.08665 0.09271 0.09950 0.10844 0.12595 Eigenvalues --- 0.12919 0.18889 0.18971 0.21020 0.23624 Eigenvalues --- 0.25478 0.33078 0.34374 0.36442 0.40169 Eigenvalues --- 0.40381 0.40506 0.40529 0.40579 0.40640 Eigenvalues --- 0.40739 0.45640 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.33278 -0.33278 0.32646 0.32646 0.23467 R2 R15 R3 A25 A9 1 0.23467 -0.23173 -0.23173 -0.14543 -0.14543 RFO step: Lambda0=1.610932437D-06 Lambda=-1.58723406D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02351188 RMS(Int)= 0.00036231 Iteration 2 RMS(Cart)= 0.00022988 RMS(Int)= 0.00016145 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016145 ClnCor: largest displacement from symmetrization is 2.24D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02371 -0.00072 0.00000 0.00113 0.00113 2.02484 R2 2.64971 -0.01087 0.00000 -0.01366 -0.01475 2.63496 R3 2.64971 -0.00996 0.00000 -0.01259 -0.01475 2.63496 R4 2.02519 -0.00122 0.00000 0.00005 0.00005 2.02524 R5 2.03390 0.01128 0.00000 -0.00441 -0.00466 2.02923 R6 2.52356 0.08752 0.00000 0.13351 0.13317 2.65672 R7 2.52356 0.08752 0.00000 0.13351 0.13317 2.65672 R8 2.56975 0.05485 0.00000 0.08425 0.08518 2.65493 R9 2.03390 0.02372 0.00000 -0.00282 -0.00466 2.02923 R10 2.02519 -0.00122 0.00000 0.00008 0.00005 2.02524 R11 2.52356 0.10602 0.00000 0.14877 0.13317 2.65672 R12 2.52356 0.10602 0.00000 0.14877 0.13317 2.65672 R13 2.02371 -0.00072 0.00000 0.00113 0.00113 2.02484 R14 2.64971 -0.01087 0.00000 -0.01366 -0.01475 2.63496 R15 2.64971 -0.00996 0.00000 -0.01259 -0.01475 2.63496 R16 2.02519 -0.00122 0.00000 0.00005 0.00005 2.02524 R17 2.03390 0.01128 0.00000 -0.00441 -0.00466 2.02923 R18 2.03390 0.02372 0.00000 -0.00282 -0.00466 2.02923 R19 2.02519 -0.00122 0.00000 0.00008 0.00005 2.02524 A1 2.12155 -0.00589 0.00000 -0.00731 -0.00840 2.11314 A2 2.12155 -0.00587 0.00000 -0.00697 -0.00840 2.11314 A3 2.03985 0.01167 0.00000 0.01416 0.01664 2.05649 A4 2.15483 0.00664 0.00000 0.00548 0.00529 2.16011 A5 2.08413 -0.00391 0.00000 -0.00488 -0.00463 2.07950 A6 1.74428 0.00370 0.00000 0.00115 0.00118 1.74546 A7 2.04397 -0.00282 0.00000 -0.00088 -0.00101 2.04296 A8 1.73960 -0.00481 0.00000 -0.01117 -0.01096 1.72863 A9 1.95821 0.00551 0.00000 0.00322 0.00351 1.96172 A10 2.08413 -0.00468 0.00000 -0.00406 -0.00463 2.07950 A11 2.15483 0.00623 0.00000 0.00346 0.00529 2.16011 A12 1.74428 -0.00455 0.00000 -0.00461 0.00118 1.74546 A13 2.04397 -0.00150 0.00000 0.00051 -0.00101 2.04296 A14 1.18093 0.01219 0.00000 0.01417 -0.00295 1.17798 A15 1.73960 -0.00658 0.00000 -0.01312 -0.01096 1.72863 A16 1.95821 -0.01201 0.00000 -0.01380 0.00351 1.96172 A17 2.12155 -0.00589 0.00000 -0.00731 -0.00840 2.11314 A18 2.12155 -0.00587 0.00000 -0.00697 -0.00840 2.11314 A19 2.03985 0.01167 0.00000 0.01416 0.01664 2.05649 A20 1.74428 0.00370 0.00000 0.00115 0.00118 1.74546 A21 1.73960 -0.00481 0.00000 -0.01117 -0.01096 1.72863 A22 2.15483 0.00664 0.00000 0.00548 0.00529 2.16011 A23 2.08413 -0.00391 0.00000 -0.00488 -0.00463 2.07950 A24 2.04397 -0.00282 0.00000 -0.00088 -0.00101 2.04296 A25 1.95821 0.00551 0.00000 0.00322 0.00351 1.96172 A26 1.74428 -0.00455 0.00000 -0.00461 0.00118 1.74546 A27 1.18093 0.01219 0.00000 0.01417 -0.00295 1.17798 A28 1.73960 -0.00658 0.00000 -0.01312 -0.01096 1.72863 A29 2.08413 -0.00468 0.00000 -0.00406 -0.00463 2.07950 A30 2.15483 0.00623 0.00000 0.00346 0.00529 2.16011 A31 2.04397 -0.00150 0.00000 0.00051 -0.00101 2.04296 A32 1.95821 -0.01201 0.00000 -0.01380 0.00351 1.96172 D1 0.00195 -0.00095 0.00000 0.00322 0.00320 0.00515 D2 3.11823 -0.00537 0.00000 -0.01011 -0.01033 3.10791 D3 1.89877 -0.00153 0.00000 -0.00782 -0.00766 1.89111 D4 -3.11650 0.00365 0.00000 0.00901 0.01040 -3.10610 D5 -0.00022 -0.00077 0.00000 -0.00432 -0.00313 -0.00334 D6 -1.21968 0.00307 0.00000 -0.00203 -0.00046 -1.22014 D7 -3.11823 -0.00275 0.00000 0.00089 0.01033 -3.10791 D8 -0.00195 -0.00032 0.00000 -0.00391 -0.00320 -0.00515 D9 -1.89877 0.00890 0.00000 0.01477 0.00766 -1.89111 D10 0.00022 -0.00735 0.00000 -0.00490 0.00313 0.00334 D11 3.11650 -0.00492 0.00000 -0.00970 -0.01040 3.10610 D12 1.21968 0.00430 0.00000 0.00898 0.00046 1.22014 D13 -1.61872 0.00267 0.00000 0.00777 0.00771 -1.61101 D14 1.49915 -0.00133 0.00000 -0.00462 -0.00482 1.49433 D15 2.13778 -0.01047 0.00000 -0.01328 -0.01327 2.12452 D16 -1.93394 -0.00374 0.00000 -0.01087 -0.01097 -1.94491 D17 2.13778 -0.01047 0.00000 -0.01328 -0.01327 2.12452 D18 -1.93394 -0.00374 0.00000 -0.01087 -0.01097 -1.94491 D19 1.61872 -0.00014 0.00000 -0.00299 -0.00771 1.61101 D20 -1.49915 -0.00253 0.00000 0.00146 0.00482 -1.49433 D21 0.06533 -0.00351 0.00000 -0.00716 -0.00943 0.05590 D22 -2.13778 0.00550 0.00000 0.00694 0.01327 -2.12452 D23 -0.08109 0.00190 0.00000 0.00399 0.00787 -0.07321 D24 1.93394 0.00265 0.00000 0.00935 0.01097 1.94491 D25 -2.13778 0.00550 0.00000 0.00694 0.01327 -2.12452 D26 -0.08109 0.00190 0.00000 0.00399 0.00787 -0.07321 D27 1.93394 0.00265 0.00000 0.00935 0.01097 1.94491 D28 1.89877 -0.00153 0.00000 -0.00782 -0.00766 1.89111 D29 0.00195 -0.00095 0.00000 0.00322 0.00320 0.00515 D30 3.11823 -0.00537 0.00000 -0.01011 -0.01033 3.10791 D31 -1.21968 0.00307 0.00000 -0.00203 -0.00046 -1.22014 D32 -3.11650 0.00365 0.00000 0.00901 0.01040 -3.10610 D33 -0.00022 -0.00077 0.00000 -0.00432 -0.00313 -0.00334 D34 -1.89877 0.00890 0.00000 0.01477 0.00766 -1.89111 D35 -3.11823 -0.00275 0.00000 0.00089 0.01033 -3.10791 D36 -0.00195 -0.00032 0.00000 -0.00391 -0.00320 -0.00515 D37 1.21968 0.00430 0.00000 0.00898 0.00046 1.22014 D38 0.00022 -0.00735 0.00000 -0.00490 0.00313 0.00334 D39 3.11650 -0.00492 0.00000 -0.00970 -0.01040 3.10610 D40 -1.61872 0.00267 0.00000 0.00777 0.00771 -1.61101 D41 1.49915 -0.00133 0.00000 -0.00462 -0.00482 1.49433 D42 0.06533 -0.00351 0.00000 -0.00716 -0.00943 0.05590 D43 1.61872 -0.00014 0.00000 -0.00299 -0.00771 1.61101 D44 -1.49915 -0.00253 0.00000 0.00146 0.00482 -1.49433 Item Value Threshold Converged? Maximum Force 0.106019 0.000450 NO RMS Force 0.021767 0.000300 NO Maximum Displacement 0.063440 0.001800 NO RMS Displacement 0.022786 0.001200 NO Predicted change in Energy=-5.408217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030410 1.656531 0.000000 2 1 0 -0.495126 2.622011 0.000000 3 6 0 0.264871 0.999932 1.194124 4 1 0 0.049433 1.401900 2.163955 5 1 0 0.702182 0.019862 1.157788 6 6 0 0.264871 0.999932 -1.194124 7 1 0 0.702182 0.019862 -1.157788 8 1 0 0.049433 1.401900 -2.163955 9 6 0 0.030410 -1.656531 0.000000 10 1 0 0.495126 -2.622011 0.000000 11 6 0 -0.264871 -0.999932 1.194124 12 1 0 -0.049433 -1.401900 2.163955 13 1 0 -0.702182 -0.019862 1.157788 14 6 0 -0.264871 -0.999932 -1.194124 15 1 0 -0.702182 -0.019862 -1.157788 16 1 0 -0.049433 -1.401900 -2.163955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071500 0.000000 3 C 1.394362 2.152828 0.000000 4 H 2.180347 2.543210 1.071711 0.000000 5 H 2.134444 3.089531 1.073825 1.829887 0.000000 6 C 1.394362 2.152828 2.388248 3.388906 2.585202 7 H 2.134444 3.089531 2.585202 3.656513 2.315576 8 H 2.180347 2.543210 3.388906 4.327910 3.656513 9 C 3.313621 4.310697 2.921934 3.746607 2.145238 10 H 4.310697 5.336700 3.820657 4.590556 2.891857 11 C 2.921934 3.820657 2.068836 2.609245 1.405877 12 H 3.746607 4.590556 2.609245 2.805543 1.897025 13 H 2.145238 2.891857 1.405877 1.897025 1.404926 14 C 2.921934 3.820657 3.159717 4.140565 2.739828 15 H 2.145238 2.891857 2.739828 3.690570 2.708451 16 H 3.746607 4.590556 4.140565 5.157701 3.690570 6 7 8 9 10 6 C 0.000000 7 H 1.073825 0.000000 8 H 1.071711 1.829887 0.000000 9 C 2.921934 2.145238 3.746607 0.000000 10 H 3.820657 2.891857 4.590556 1.071500 0.000000 11 C 3.159717 2.739828 4.140565 1.394362 2.152828 12 H 4.140565 3.690570 5.157701 2.180347 2.543210 13 H 2.739828 2.708451 3.690570 2.134444 3.089531 14 C 2.068836 1.405877 2.609245 1.394362 2.152828 15 H 1.405877 1.404926 1.897025 2.134444 3.089531 16 H 2.609245 1.897025 2.805543 2.180347 2.543210 11 12 13 14 15 11 C 0.000000 12 H 1.071711 0.000000 13 H 1.073825 1.829887 0.000000 14 C 2.388248 3.388906 2.585202 0.000000 15 H 2.585202 3.656513 2.315576 1.073825 0.000000 16 H 3.388906 4.327910 3.656513 1.071711 1.829887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651686 1.523262 0.000000 2 1 0 0.623843 2.594400 0.000000 3 6 0 0.651686 0.803322 1.194124 4 1 0 0.620068 1.258286 2.163955 5 1 0 0.648550 -0.269883 1.157788 6 6 0 0.651686 0.803322 -1.194124 7 1 0 0.648550 -0.269883 -1.157788 8 1 0 0.620068 1.258286 -2.163955 9 6 0 -0.651686 -1.523262 0.000000 10 1 0 -0.623843 -2.594400 0.000000 11 6 0 -0.651686 -0.803322 1.194124 12 1 0 -0.620068 -1.258286 2.163955 13 1 0 -0.648550 0.269883 1.157788 14 6 0 -0.651686 -0.803322 -1.194124 15 1 0 -0.648550 0.269883 -1.157788 16 1 0 -0.620068 -1.258286 -2.163955 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1592956 3.5712041 2.2067809 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2185488497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.14D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 0.007691 Ang= 0.88 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.284040948 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.9973 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 0.022894117 -0.015953049 0.000000000 2 1 -0.006265704 -0.003317960 0.000000000 3 6 0.047758373 0.079280698 -0.009670594 4 1 -0.003796111 -0.004430386 0.000066096 5 1 0.096239366 0.047350602 0.008994977 6 6 0.047758373 0.079280698 0.009670594 7 1 0.096239366 0.047350602 -0.008994977 8 1 -0.003796111 -0.004430386 -0.000066096 9 6 -0.022894117 0.015953049 0.000000000 10 1 0.006265704 0.003317960 0.000000000 11 6 -0.047758373 -0.079280698 -0.009670594 12 1 0.003796111 0.004430386 0.000066096 13 1 -0.096239366 -0.047350602 0.008994977 14 6 -0.047758373 -0.079280698 0.009670594 15 1 -0.096239366 -0.047350602 -0.008994977 16 1 0.003796111 0.004430386 -0.000066096 ------------------------------------------------------------------- Cartesian Forces: Max 0.096239366 RMS 0.041526411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091721826 RMS 0.018644615 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.18160 0.00744 0.00842 0.00877 0.00930 Eigenvalues --- 0.01174 0.01806 0.02070 0.02534 0.02759 Eigenvalues --- 0.02830 0.02998 0.03795 0.04516 0.05481 Eigenvalues --- 0.06571 0.06611 0.07618 0.08189 0.08200 Eigenvalues --- 0.08663 0.09248 0.09947 0.10454 0.12593 Eigenvalues --- 0.12916 0.18869 0.18916 0.20965 0.23555 Eigenvalues --- 0.25476 0.32919 0.34373 0.35873 0.40168 Eigenvalues --- 0.40380 0.40506 0.40527 0.40552 0.40637 Eigenvalues --- 0.40739 0.45516 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.33246 -0.33246 0.32505 0.32505 0.23610 R2 R15 R3 A25 A9 1 0.23610 -0.23298 -0.23298 -0.14627 -0.14627 RFO step: Lambda0=4.119013765D-07 Lambda=-1.34936650D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02346384 RMS(Int)= 0.00031882 Iteration 2 RMS(Cart)= 0.00020075 RMS(Int)= 0.00015245 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015245 ClnCor: largest displacement from symmetrization is 2.24D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02484 -0.00027 0.00000 0.00114 0.00114 2.02598 R2 2.63496 -0.00728 0.00000 -0.00928 -0.01034 2.62462 R3 2.63496 -0.00636 0.00000 -0.00805 -0.01034 2.62462 R4 2.02524 -0.00084 0.00000 0.00018 0.00018 2.02542 R5 2.02923 0.00720 0.00000 -0.00530 -0.00553 2.02371 R6 2.65672 0.07473 0.00000 0.13265 0.13232 2.78904 R7 2.65672 0.07473 0.00000 0.13265 0.13232 2.78904 R8 2.65493 0.04849 0.00000 0.09227 0.09313 2.74806 R9 2.02923 0.01741 0.00000 -0.00397 -0.00553 2.02371 R10 2.02524 -0.00084 0.00000 0.00020 0.00018 2.02542 R11 2.65672 0.09172 0.00000 0.14767 0.13232 2.78904 R12 2.65672 0.09172 0.00000 0.14767 0.13232 2.78904 R13 2.02484 -0.00027 0.00000 0.00114 0.00114 2.02598 R14 2.63496 -0.00728 0.00000 -0.00928 -0.01034 2.62462 R15 2.63496 -0.00636 0.00000 -0.00805 -0.01034 2.62462 R16 2.02524 -0.00084 0.00000 0.00018 0.00018 2.02542 R17 2.02923 0.00720 0.00000 -0.00530 -0.00553 2.02371 R18 2.02923 0.01741 0.00000 -0.00397 -0.00553 2.02371 R19 2.02524 -0.00084 0.00000 0.00020 0.00018 2.02542 A1 2.11314 -0.00464 0.00000 -0.00651 -0.00765 2.10549 A2 2.11314 -0.00460 0.00000 -0.00618 -0.00765 2.10549 A3 2.05649 0.00914 0.00000 0.01256 0.01514 2.07163 A4 2.16011 0.00486 0.00000 0.00312 0.00293 2.16304 A5 2.07950 -0.00289 0.00000 -0.00359 -0.00335 2.07615 A6 1.74546 0.00275 0.00000 0.00034 0.00037 1.74583 A7 2.04296 -0.00211 0.00000 0.00010 -0.00002 2.04294 A8 1.72863 -0.00444 0.00000 -0.01093 -0.01074 1.71789 A9 1.96172 0.00411 0.00000 0.00037 0.00063 1.96235 A10 2.07950 -0.00335 0.00000 -0.00277 -0.00335 2.07615 A11 2.16011 0.00432 0.00000 0.00101 0.00293 2.16304 A12 1.74546 -0.00432 0.00000 -0.00510 0.00037 1.74583 A13 2.04296 -0.00091 0.00000 0.00166 -0.00002 2.04294 A14 1.17798 0.01140 0.00000 0.01676 -0.00012 1.17786 A15 1.72863 -0.00600 0.00000 -0.01279 -0.01074 1.71789 A16 1.96172 -0.01126 0.00000 -0.01641 0.00063 1.96235 A17 2.11314 -0.00464 0.00000 -0.00651 -0.00765 2.10549 A18 2.11314 -0.00460 0.00000 -0.00618 -0.00765 2.10549 A19 2.05649 0.00914 0.00000 0.01256 0.01514 2.07163 A20 1.74546 0.00275 0.00000 0.00034 0.00037 1.74583 A21 1.72863 -0.00444 0.00000 -0.01093 -0.01074 1.71789 A22 2.16011 0.00486 0.00000 0.00312 0.00293 2.16304 A23 2.07950 -0.00289 0.00000 -0.00359 -0.00335 2.07615 A24 2.04296 -0.00211 0.00000 0.00010 -0.00002 2.04294 A25 1.96172 0.00411 0.00000 0.00037 0.00063 1.96235 A26 1.74546 -0.00432 0.00000 -0.00510 0.00037 1.74583 A27 1.17798 0.01140 0.00000 0.01676 -0.00012 1.17786 A28 1.72863 -0.00600 0.00000 -0.01279 -0.01074 1.71789 A29 2.07950 -0.00335 0.00000 -0.00277 -0.00335 2.07615 A30 2.16011 0.00432 0.00000 0.00101 0.00293 2.16304 A31 2.04296 -0.00091 0.00000 0.00166 -0.00002 2.04294 A32 1.96172 -0.01126 0.00000 -0.01641 0.00063 1.96235 D1 0.00515 -0.00038 0.00000 0.00381 0.00379 0.00894 D2 3.10791 -0.00484 0.00000 -0.00807 -0.00827 3.09964 D3 1.89111 -0.00196 0.00000 -0.00854 -0.00839 1.88272 D4 -3.10610 0.00328 0.00000 0.00841 0.00972 -3.09637 D5 -0.00334 -0.00118 0.00000 -0.00347 -0.00233 -0.00568 D6 -1.22014 0.00170 0.00000 -0.00393 -0.00245 -1.22259 D7 -3.10791 -0.00250 0.00000 -0.00127 0.00827 -3.09964 D8 -0.00515 -0.00083 0.00000 -0.00443 -0.00379 -0.00894 D9 -1.89111 0.00833 0.00000 0.01527 0.00839 -1.88272 D10 0.00334 -0.00616 0.00000 -0.00589 0.00233 0.00568 D11 3.10610 -0.00449 0.00000 -0.00904 -0.00972 3.09637 D12 1.22014 0.00467 0.00000 0.01066 0.00245 1.22259 D13 -1.61101 0.00245 0.00000 0.00766 0.00761 -1.60340 D14 1.49433 -0.00155 0.00000 -0.00335 -0.00355 1.49078 D15 2.12452 -0.00867 0.00000 -0.01289 -0.01289 2.11163 D16 -1.94491 -0.00408 0.00000 -0.01316 -0.01325 -1.95816 D17 2.12452 -0.00867 0.00000 -0.01289 -0.01289 2.11163 D18 -1.94491 -0.00408 0.00000 -0.01316 -0.01325 -1.95816 D19 1.61101 -0.00031 0.00000 -0.00265 -0.00761 1.60340 D20 -1.49433 -0.00199 0.00000 0.00030 0.00355 -1.49078 D21 0.05590 -0.00288 0.00000 -0.00706 -0.00941 0.04649 D22 -2.12452 0.00408 0.00000 0.00640 0.01289 -2.11163 D23 -0.07321 0.00187 0.00000 0.00503 0.00913 -0.06409 D24 1.94491 0.00294 0.00000 0.01136 0.01325 1.95816 D25 -2.12452 0.00408 0.00000 0.00640 0.01289 -2.11163 D26 -0.07321 0.00187 0.00000 0.00503 0.00913 -0.06409 D27 1.94491 0.00294 0.00000 0.01136 0.01325 1.95816 D28 1.89111 -0.00196 0.00000 -0.00854 -0.00839 1.88272 D29 0.00515 -0.00038 0.00000 0.00381 0.00379 0.00894 D30 3.10791 -0.00484 0.00000 -0.00807 -0.00827 3.09964 D31 -1.22014 0.00170 0.00000 -0.00393 -0.00245 -1.22259 D32 -3.10610 0.00328 0.00000 0.00841 0.00972 -3.09637 D33 -0.00334 -0.00118 0.00000 -0.00347 -0.00233 -0.00568 D34 -1.89111 0.00833 0.00000 0.01527 0.00839 -1.88272 D35 -3.10791 -0.00250 0.00000 -0.00127 0.00827 -3.09964 D36 -0.00515 -0.00083 0.00000 -0.00443 -0.00379 -0.00894 D37 1.22014 0.00467 0.00000 0.01066 0.00245 1.22259 D38 0.00334 -0.00616 0.00000 -0.00589 0.00233 0.00568 D39 3.10610 -0.00449 0.00000 -0.00904 -0.00972 3.09637 D40 -1.61101 0.00245 0.00000 0.00766 0.00761 -1.60340 D41 1.49433 -0.00155 0.00000 -0.00335 -0.00355 1.49078 D42 0.05590 -0.00288 0.00000 -0.00706 -0.00941 0.04649 D43 1.61101 -0.00031 0.00000 -0.00265 -0.00761 1.60340 D44 -1.49433 -0.00199 0.00000 0.00030 0.00355 -1.49078 Item Value Threshold Converged? Maximum Force 0.091722 0.000450 NO RMS Force 0.018645 0.000300 NO Maximum Displacement 0.063016 0.001800 NO RMS Displacement 0.022714 0.001200 NO Predicted change in Energy=-4.632117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017247 1.669363 0.000000 2 1 0 -0.497827 2.627719 0.000000 3 6 0 0.280253 1.026801 1.194830 4 1 0 0.050844 1.426617 2.162448 5 1 0 0.725155 0.053209 1.163118 6 6 0 0.280253 1.026801 -1.194830 7 1 0 0.725155 0.053209 -1.163118 8 1 0 0.050844 1.426617 -2.162448 9 6 0 0.017247 -1.669363 0.000000 10 1 0 0.497827 -2.627719 0.000000 11 6 0 -0.280253 -1.026801 1.194830 12 1 0 -0.050844 -1.426617 2.162448 13 1 0 -0.725155 -0.053209 1.163118 14 6 0 -0.280253 -1.026801 -1.194830 15 1 0 -0.725155 -0.053209 -1.163118 16 1 0 -0.050844 -1.426617 -2.162448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072103 0.000000 3 C 1.388889 2.143821 0.000000 4 H 2.177095 2.533745 1.071804 0.000000 5 H 2.125078 3.078414 1.070900 1.827459 0.000000 6 C 1.388889 2.143821 2.389661 3.388775 2.589544 7 H 2.125078 3.078414 2.589544 3.660646 2.326235 8 H 2.177095 2.533745 3.388775 4.324895 3.660646 9 C 3.338903 4.327841 2.960758 3.776559 2.195729 10 H 4.327841 5.348921 3.851035 4.616666 2.931193 11 C 2.960758 3.851035 2.128720 2.658038 1.475897 12 H 3.776559 4.616666 2.658038 2.855045 1.946976 13 H 2.195729 2.931193 1.475897 1.946976 1.454209 14 C 2.960758 3.851035 3.200301 4.171354 2.781580 15 H 2.195729 2.931193 2.781580 3.721752 2.743373 16 H 3.776559 4.616666 4.171354 5.182277 3.721752 6 7 8 9 10 6 C 0.000000 7 H 1.070900 0.000000 8 H 1.071804 1.827459 0.000000 9 C 2.960758 2.195729 3.776559 0.000000 10 H 3.851035 2.931193 4.616666 1.072103 0.000000 11 C 3.200301 2.781580 4.171354 1.388889 2.143821 12 H 4.171354 3.721752 5.182277 2.177095 2.533745 13 H 2.781580 2.743373 3.721752 2.125078 3.078414 14 C 2.128720 1.475897 2.658038 1.388889 2.143821 15 H 1.475897 1.454209 1.946976 2.125078 3.078414 16 H 2.658038 1.946976 2.855045 2.177095 2.533745 11 12 13 14 15 11 C 0.000000 12 H 1.071804 0.000000 13 H 1.070900 1.827459 0.000000 14 C 2.389661 3.388775 2.589544 0.000000 15 H 2.589544 3.660646 2.326235 1.070900 0.000000 16 H 3.388775 4.324895 3.660646 1.071804 1.827459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685722 1.522122 0.000000 2 1 0 0.652264 2.593702 0.000000 3 6 0 0.685722 0.814031 1.194830 4 1 0 0.645524 1.273232 2.162448 5 1 0 0.680403 -0.256385 1.163118 6 6 0 0.685722 0.814031 -1.194830 7 1 0 0.680403 -0.256385 -1.163118 8 1 0 0.645524 1.273232 -2.162448 9 6 0 -0.685722 -1.522122 0.000000 10 1 0 -0.652264 -2.593702 0.000000 11 6 0 -0.685722 -0.814031 1.194830 12 1 0 -0.645524 -1.273232 2.162448 13 1 0 -0.680403 0.256385 1.163118 14 6 0 -0.685722 -0.814031 -1.194830 15 1 0 -0.680403 0.256385 -1.163118 16 1 0 -0.645524 -1.273232 -2.162448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1387731 3.4607705 2.1657958 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5627452957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 0.007683 Ang= 0.88 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.330594408 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.9979 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 0.016528570 -0.011060155 0.000000000 2 1 -0.005400449 -0.002698820 0.000000000 3 6 0.043045905 0.063706777 -0.008079290 4 1 -0.004009671 -0.003292472 -0.000250116 5 1 0.082822322 0.042932975 0.008410892 6 6 0.043045905 0.063706777 0.008079290 7 1 0.082822322 0.042932975 -0.008410892 8 1 -0.004009671 -0.003292472 0.000250116 9 6 -0.016528570 0.011060155 0.000000000 10 1 0.005400449 0.002698820 0.000000000 11 6 -0.043045905 -0.063706777 -0.008079290 12 1 0.004009671 0.003292472 -0.000250116 13 1 -0.082822322 -0.042932975 0.008410892 14 6 -0.043045905 -0.063706777 0.008079290 15 1 -0.082822322 -0.042932975 -0.008410892 16 1 0.004009671 0.003292472 0.000250116 ------------------------------------------------------------------- Cartesian Forces: Max 0.082822322 RMS 0.035347399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078536628 RMS 0.015868582 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.18141 0.00744 0.00842 0.00877 0.00926 Eigenvalues --- 0.01191 0.01806 0.02103 0.02534 0.02761 Eigenvalues --- 0.02829 0.03001 0.03794 0.04514 0.05480 Eigenvalues --- 0.06386 0.06570 0.07613 0.08185 0.08192 Eigenvalues --- 0.08662 0.09207 0.09944 0.10179 0.12590 Eigenvalues --- 0.12912 0.18843 0.18858 0.20897 0.23469 Eigenvalues --- 0.25473 0.32703 0.34373 0.35412 0.40166 Eigenvalues --- 0.40380 0.40506 0.40526 0.40537 0.40634 Eigenvalues --- 0.40739 0.45478 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 0.33205 0.33205 -0.32360 -0.32360 -0.23736 R2 R15 R3 A25 A9 1 -0.23736 0.23419 0.23419 0.14703 0.14703 RFO step: Lambda0=1.265637598D-08 Lambda=-1.13206272D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02333208 RMS(Int)= 0.00027678 Iteration 2 RMS(Cart)= 0.00017567 RMS(Int)= 0.00014037 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014037 ClnCor: largest displacement from symmetrization is 2.22D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02598 0.00001 0.00000 0.00110 0.00110 2.02708 R2 2.62462 -0.00476 0.00000 -0.00624 -0.00731 2.61731 R3 2.62462 -0.00385 0.00000 -0.00494 -0.00731 2.61731 R4 2.02542 -0.00060 0.00000 0.00019 0.00019 2.02561 R5 2.02371 0.00468 0.00000 -0.00472 -0.00491 2.01880 R6 2.78904 0.06298 0.00000 0.13118 0.13087 2.91992 R7 2.78904 0.06298 0.00000 0.13118 0.13087 2.91992 R8 2.74806 0.04292 0.00000 0.10122 0.10199 2.85005 R9 2.02371 0.01308 0.00000 -0.00364 -0.00491 2.01880 R10 2.02542 -0.00060 0.00000 0.00020 0.00019 2.02561 R11 2.78904 0.07854 0.00000 0.14587 0.13087 2.91992 R12 2.78904 0.07854 0.00000 0.14587 0.13087 2.91992 R13 2.02598 0.00001 0.00000 0.00110 0.00110 2.02708 R14 2.62462 -0.00476 0.00000 -0.00624 -0.00731 2.61731 R15 2.62462 -0.00385 0.00000 -0.00494 -0.00731 2.61731 R16 2.02542 -0.00060 0.00000 0.00019 0.00019 2.02561 R17 2.02371 0.00468 0.00000 -0.00472 -0.00491 2.01880 R18 2.02371 0.01308 0.00000 -0.00364 -0.00491 2.01880 R19 2.02542 -0.00060 0.00000 0.00020 0.00019 2.02561 A1 2.10549 -0.00353 0.00000 -0.00575 -0.00691 2.09858 A2 2.10549 -0.00348 0.00000 -0.00541 -0.00691 2.09858 A3 2.07163 0.00693 0.00000 0.01104 0.01366 2.08529 A4 2.16304 0.00332 0.00000 0.00098 0.00079 2.16383 A5 2.07615 -0.00198 0.00000 -0.00208 -0.00183 2.07432 A6 1.74583 0.00201 0.00000 -0.00033 -0.00030 1.74553 A7 2.04294 -0.00151 0.00000 0.00069 0.00059 2.04353 A8 1.71789 -0.00401 0.00000 -0.01086 -0.01070 1.70719 A9 1.96235 0.00278 0.00000 -0.00301 -0.00279 1.95957 A10 2.07615 -0.00223 0.00000 -0.00136 -0.00183 2.07432 A11 2.16304 0.00270 0.00000 -0.00118 0.00079 2.16383 A12 1.74583 -0.00405 0.00000 -0.00549 -0.00030 1.74553 A13 2.04294 -0.00041 0.00000 0.00250 0.00059 2.04353 A14 1.17786 0.01073 0.00000 0.01967 0.00326 1.18112 A15 1.71789 -0.00536 0.00000 -0.01256 -0.01070 1.70719 A16 1.96235 -0.01063 0.00000 -0.01934 -0.00279 1.95957 A17 2.10549 -0.00353 0.00000 -0.00575 -0.00691 2.09858 A18 2.10549 -0.00348 0.00000 -0.00541 -0.00691 2.09858 A19 2.07163 0.00693 0.00000 0.01104 0.01366 2.08529 A20 1.74583 0.00201 0.00000 -0.00033 -0.00030 1.74553 A21 1.71789 -0.00401 0.00000 -0.01086 -0.01070 1.70719 A22 2.16304 0.00332 0.00000 0.00098 0.00079 2.16383 A23 2.07615 -0.00198 0.00000 -0.00208 -0.00183 2.07432 A24 2.04294 -0.00151 0.00000 0.00069 0.00059 2.04353 A25 1.96235 0.00278 0.00000 -0.00301 -0.00279 1.95957 A26 1.74583 -0.00405 0.00000 -0.00549 -0.00030 1.74553 A27 1.17786 0.01073 0.00000 0.01967 0.00326 1.18112 A28 1.71789 -0.00536 0.00000 -0.01256 -0.01070 1.70719 A29 2.07615 -0.00223 0.00000 -0.00136 -0.00183 2.07432 A30 2.16304 0.00270 0.00000 -0.00118 0.00079 2.16383 A31 2.04294 -0.00041 0.00000 0.00250 0.00059 2.04353 A32 1.96235 -0.01063 0.00000 -0.01934 -0.00279 1.95957 D1 0.00894 0.00000 0.00000 0.00395 0.00393 0.01287 D2 3.09964 -0.00409 0.00000 -0.00579 -0.00596 3.09368 D3 1.88272 -0.00224 0.00000 -0.00969 -0.00955 1.87318 D4 -3.09637 0.00280 0.00000 0.00765 0.00887 -3.08750 D5 -0.00568 -0.00129 0.00000 -0.00208 -0.00101 -0.00669 D6 -1.22259 0.00056 0.00000 -0.00598 -0.00461 -1.22720 D7 -3.09964 -0.00248 0.00000 -0.00355 0.00596 -3.09368 D8 -0.00894 -0.00113 0.00000 -0.00450 -0.00393 -0.01287 D9 -1.88272 0.00769 0.00000 0.01608 0.00955 -1.87318 D10 0.00568 -0.00529 0.00000 -0.00726 0.00101 0.00669 D11 3.09637 -0.00393 0.00000 -0.00821 -0.00887 3.08750 D12 1.22259 0.00489 0.00000 0.01237 0.00461 1.22720 D13 -1.60340 0.00216 0.00000 0.00754 0.00749 -1.59591 D14 1.49078 -0.00150 0.00000 -0.00151 -0.00171 1.48908 D15 2.11163 -0.00710 0.00000 -0.01281 -0.01280 2.09883 D16 -1.95816 -0.00425 0.00000 -0.01547 -0.01555 -1.97371 D17 2.11163 -0.00710 0.00000 -0.01281 -0.01280 2.09883 D18 -1.95816 -0.00425 0.00000 -0.01547 -0.01555 -1.97371 D19 1.60340 -0.00034 0.00000 -0.00226 -0.00749 1.59591 D20 -1.49078 -0.00170 0.00000 -0.00128 0.00171 -1.48908 D21 0.04649 -0.00234 0.00000 -0.00714 -0.00971 0.03678 D22 -2.11163 0.00289 0.00000 0.00609 0.01280 -2.09883 D23 -0.06409 0.00184 0.00000 0.00638 0.01088 -0.05321 D24 1.95816 0.00309 0.00000 0.01326 0.01555 1.97371 D25 -2.11163 0.00289 0.00000 0.00609 0.01280 -2.09883 D26 -0.06409 0.00184 0.00000 0.00638 0.01088 -0.05321 D27 1.95816 0.00309 0.00000 0.01326 0.01555 1.97371 D28 1.88272 -0.00224 0.00000 -0.00969 -0.00955 1.87318 D29 0.00894 0.00000 0.00000 0.00395 0.00393 0.01287 D30 3.09964 -0.00409 0.00000 -0.00579 -0.00596 3.09368 D31 -1.22259 0.00056 0.00000 -0.00598 -0.00461 -1.22720 D32 -3.09637 0.00280 0.00000 0.00765 0.00887 -3.08750 D33 -0.00568 -0.00129 0.00000 -0.00208 -0.00101 -0.00669 D34 -1.88272 0.00769 0.00000 0.01608 0.00955 -1.87318 D35 -3.09964 -0.00248 0.00000 -0.00355 0.00596 -3.09368 D36 -0.00894 -0.00113 0.00000 -0.00450 -0.00393 -0.01287 D37 1.22259 0.00489 0.00000 0.01237 0.00461 1.22720 D38 0.00568 -0.00529 0.00000 -0.00726 0.00101 0.00669 D39 3.09637 -0.00393 0.00000 -0.00821 -0.00887 3.08750 D40 -1.60340 0.00216 0.00000 0.00754 0.00749 -1.59591 D41 1.49078 -0.00150 0.00000 -0.00151 -0.00171 1.48908 D42 0.04649 -0.00234 0.00000 -0.00714 -0.00971 0.03678 D43 1.60340 -0.00034 0.00000 -0.00226 -0.00749 1.59591 D44 -1.49078 -0.00170 0.00000 -0.00128 0.00171 -1.48908 Item Value Threshold Converged? Maximum Force 0.078537 0.000450 NO RMS Force 0.015869 0.000300 NO Maximum Displacement 0.061497 0.001800 NO RMS Displacement 0.022542 0.001200 NO Predicted change in Energy=-3.934268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004897 1.682579 0.000000 2 1 0 -0.500575 2.633868 0.000000 3 6 0 0.295386 1.052514 1.196298 4 1 0 0.052061 1.451370 2.161021 5 1 0 0.749199 0.085751 1.170001 6 6 0 0.295386 1.052514 -1.196298 7 1 0 0.749199 0.085751 -1.170001 8 1 0 0.052061 1.451370 -2.161021 9 6 0 0.004897 -1.682579 0.000000 10 1 0 0.500575 -2.633868 0.000000 11 6 0 -0.295386 -1.052514 1.196298 12 1 0 -0.052061 -1.451370 2.161021 13 1 0 -0.749199 -0.085751 1.170001 14 6 0 -0.295386 -1.052514 -1.196298 15 1 0 -0.749199 -0.085751 -1.170001 16 1 0 -0.052061 -1.451370 -2.161021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072683 0.000000 3 C 1.385020 2.136672 0.000000 4 H 2.174101 2.524623 1.071907 0.000000 5 H 2.118353 3.069810 1.068301 1.825661 0.000000 6 C 1.385020 2.136672 2.392596 3.389674 2.596141 7 H 2.118353 3.069810 2.596141 3.666964 2.340002 8 H 2.174101 2.524623 3.389674 4.322042 3.666964 9 C 3.365172 4.345943 2.999374 3.807082 2.247194 10 H 4.345943 5.362029 3.881062 4.643313 2.971035 11 C 2.999374 3.881062 2.186355 2.705706 1.545153 12 H 3.807082 4.643313 2.705706 2.904607 1.996718 13 H 2.247194 2.971035 1.545153 1.996718 1.508181 14 C 2.999374 3.881062 3.241091 4.202588 2.825982 15 H 2.247194 2.971035 2.825982 3.755059 2.783922 16 H 3.807082 4.643313 4.202588 5.207379 3.755059 6 7 8 9 10 6 C 0.000000 7 H 1.068301 0.000000 8 H 1.071907 1.825661 0.000000 9 C 2.999374 2.247194 3.807082 0.000000 10 H 3.881062 2.971035 4.643313 1.072683 0.000000 11 C 3.241091 2.825982 4.202588 1.385020 2.136672 12 H 4.202588 3.755059 5.207379 2.174101 2.524623 13 H 2.825982 2.783922 3.755059 2.118353 3.069810 14 C 2.186355 1.545153 2.705706 1.385020 2.136672 15 H 1.545153 1.508181 1.996718 2.118353 3.069810 16 H 2.705706 1.996718 2.904607 2.174101 2.524623 11 12 13 14 15 11 C 0.000000 12 H 1.071907 0.000000 13 H 1.068301 1.825661 0.000000 14 C 2.392596 3.389674 2.596141 0.000000 15 H 2.596141 3.666964 2.340002 1.068301 0.000000 16 H 3.389674 4.322042 3.666964 1.071907 1.825661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719471 1.521005 0.000000 2 1 0 0.681284 2.593008 0.000000 3 6 0 0.719471 0.823042 1.196298 4 1 0 0.671416 1.287783 2.161021 5 1 0 0.713210 -0.244916 1.170001 6 6 0 0.719471 0.823042 -1.196298 7 1 0 0.713210 -0.244916 -1.170001 8 1 0 0.671416 1.287783 -2.161021 9 6 0 -0.719471 -1.521005 0.000000 10 1 0 -0.681284 -2.593008 0.000000 11 6 0 -0.719471 -0.823042 1.196298 12 1 0 -0.671416 -1.287783 2.161021 13 1 0 -0.713210 0.244916 1.170001 14 6 0 -0.719471 -0.823042 -1.196298 15 1 0 -0.713210 0.244916 -1.170001 16 1 0 -0.671416 -1.287783 -2.161021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1126558 3.3559616 2.1250433 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9203795094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007620 Ang= 0.87 deg. Initial guess orbital symmetries: Occupied (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.370180194 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.9984 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 0.011441835 -0.007310406 0.000000000 2 1 -0.004529746 -0.002166349 0.000000000 3 6 0.037668655 0.050396524 -0.006938240 4 1 -0.003892024 -0.002305716 -0.000515018 5 1 0.071240145 0.037961838 0.007826098 6 6 0.037668655 0.050396524 0.006938240 7 1 0.071240145 0.037961838 -0.007826098 8 1 -0.003892024 -0.002305716 0.000515018 9 6 -0.011441835 0.007310406 0.000000000 10 1 0.004529746 0.002166349 0.000000000 11 6 -0.037668655 -0.050396524 -0.006938240 12 1 0.003892024 0.002305716 -0.000515018 13 1 -0.071240145 -0.037961838 0.007826098 14 6 -0.037668655 -0.050396524 0.006938240 15 1 -0.071240145 -0.037961838 -0.007826098 16 1 0.003892024 0.002305716 0.000515018 ------------------------------------------------------------------- Cartesian Forces: Max 0.071240145 RMS 0.029874596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066476837 RMS 0.013395616 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18119 0.00744 0.00842 0.00877 0.00896 Eigenvalues --- 0.01186 0.01806 0.02125 0.02533 0.02761 Eigenvalues --- 0.02827 0.03004 0.03792 0.04512 0.05480 Eigenvalues --- 0.06132 0.06569 0.07608 0.08172 0.08181 Eigenvalues --- 0.08660 0.09130 0.09915 0.09941 0.12588 Eigenvalues --- 0.12908 0.18804 0.18812 0.20819 0.23371 Eigenvalues --- 0.25470 0.32465 0.34373 0.35074 0.40163 Eigenvalues --- 0.40380 0.40506 0.40522 0.40530 0.40630 Eigenvalues --- 0.40739 0.45467 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 0.33149 0.33149 -0.32214 -0.32214 -0.23850 R2 R15 R3 A25 A9 1 -0.23850 0.23532 0.23532 0.14758 0.14758 RFO step: Lambda0=1.398565606D-07 Lambda=-9.40293278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.02307204 RMS(Int)= 0.00024488 Iteration 2 RMS(Cart)= 0.00016503 RMS(Int)= 0.00012857 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012857 ClnCor: largest displacement from symmetrization is 2.16D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 0.00017 0.00000 0.00102 0.00102 2.02809 R2 2.61731 -0.00301 0.00000 -0.00411 -0.00520 2.61211 R3 2.61731 -0.00215 0.00000 -0.00277 -0.00520 2.61211 R4 2.02561 -0.00044 0.00000 0.00015 0.00015 2.02576 R5 2.01880 0.00306 0.00000 -0.00368 -0.00384 2.01496 R6 2.91992 0.05234 0.00000 0.12919 0.12891 3.04882 R7 2.91992 0.05234 0.00000 0.12919 0.12891 3.04882 R8 2.85005 0.03788 0.00000 0.11078 0.11146 2.96150 R9 2.01880 0.00999 0.00000 -0.00278 -0.00384 2.01496 R10 2.02561 -0.00044 0.00000 0.00015 0.00015 2.02576 R11 2.91992 0.06648 0.00000 0.14334 0.12891 3.04882 R12 2.91992 0.06648 0.00000 0.14334 0.12891 3.04882 R13 2.02708 0.00017 0.00000 0.00102 0.00102 2.02809 R14 2.61731 -0.00301 0.00000 -0.00411 -0.00520 2.61211 R15 2.61731 -0.00215 0.00000 -0.00277 -0.00520 2.61211 R16 2.02561 -0.00044 0.00000 0.00015 0.00015 2.02576 R17 2.01880 0.00306 0.00000 -0.00368 -0.00384 2.01496 R18 2.01880 0.00999 0.00000 -0.00278 -0.00384 2.01496 R19 2.02561 -0.00044 0.00000 0.00015 0.00015 2.02576 A1 2.09858 -0.00261 0.00000 -0.00506 -0.00621 2.09237 A2 2.09858 -0.00255 0.00000 -0.00470 -0.00621 2.09237 A3 2.08529 0.00509 0.00000 0.00966 0.01227 2.09756 A4 2.16383 0.00208 0.00000 -0.00090 -0.00110 2.16274 A5 2.07432 -0.00121 0.00000 -0.00043 -0.00017 2.07415 A6 1.74553 0.00143 0.00000 -0.00099 -0.00096 1.74457 A7 2.04353 -0.00104 0.00000 0.00098 0.00089 2.04442 A8 1.70719 -0.00357 0.00000 -0.01095 -0.01082 1.69637 A9 1.95957 0.00153 0.00000 -0.00703 -0.00685 1.95272 A10 2.07432 -0.00131 0.00000 0.00008 -0.00017 2.07415 A11 2.16383 0.00141 0.00000 -0.00306 -0.00110 2.16274 A12 1.74553 -0.00377 0.00000 -0.00589 -0.00096 1.74457 A13 2.04353 -0.00003 0.00000 0.00306 0.00089 2.04442 A14 1.18112 0.01012 0.00000 0.02297 0.00726 1.18838 A15 1.70719 -0.00473 0.00000 -0.01243 -0.01082 1.69637 A16 1.95957 -0.01005 0.00000 -0.02267 -0.00685 1.95272 A17 2.09858 -0.00261 0.00000 -0.00506 -0.00621 2.09237 A18 2.09858 -0.00255 0.00000 -0.00470 -0.00621 2.09237 A19 2.08529 0.00509 0.00000 0.00966 0.01227 2.09756 A20 1.74553 0.00143 0.00000 -0.00099 -0.00096 1.74457 A21 1.70719 -0.00357 0.00000 -0.01095 -0.01082 1.69637 A22 2.16383 0.00208 0.00000 -0.00090 -0.00110 2.16274 A23 2.07432 -0.00121 0.00000 -0.00043 -0.00017 2.07415 A24 2.04353 -0.00104 0.00000 0.00098 0.00089 2.04442 A25 1.95957 0.00153 0.00000 -0.00703 -0.00685 1.95272 A26 1.74553 -0.00377 0.00000 -0.00589 -0.00096 1.74457 A27 1.18112 0.01012 0.00000 0.02297 0.00726 1.18838 A28 1.70719 -0.00473 0.00000 -0.01243 -0.01082 1.69637 A29 2.07432 -0.00131 0.00000 0.00008 -0.00017 2.07415 A30 2.16383 0.00141 0.00000 -0.00306 -0.00110 2.16274 A31 2.04353 -0.00003 0.00000 0.00306 0.00089 2.04442 A32 1.95957 -0.01005 0.00000 -0.02267 -0.00685 1.95272 D1 0.01287 0.00021 0.00000 0.00376 0.00374 0.01661 D2 3.09368 -0.00325 0.00000 -0.00314 -0.00328 3.09040 D3 1.87318 -0.00244 0.00000 -0.01120 -0.01107 1.86211 D4 -3.08750 0.00227 0.00000 0.00669 0.00780 -3.07970 D5 -0.00669 -0.00118 0.00000 -0.00021 0.00078 -0.00591 D6 -1.22720 -0.00037 0.00000 -0.00827 -0.00701 -1.23420 D7 -3.09368 -0.00257 0.00000 -0.00602 0.00328 -3.09040 D8 -0.01287 -0.00125 0.00000 -0.00422 -0.00374 -0.01661 D9 -1.87318 0.00704 0.00000 0.01714 0.01107 -1.86211 D10 0.00669 -0.00463 0.00000 -0.00895 -0.00078 0.00591 D11 3.08750 -0.00331 0.00000 -0.00715 -0.00780 3.07970 D12 1.22720 0.00498 0.00000 0.01420 0.00701 1.23420 D13 -1.59591 0.00184 0.00000 0.00735 0.00728 -1.58863 D14 1.48908 -0.00127 0.00000 0.00086 0.00067 1.48974 D15 2.09883 -0.00575 0.00000 -0.01293 -0.01292 2.08592 D16 -1.97371 -0.00427 0.00000 -0.01772 -0.01779 -1.99149 D17 2.09883 -0.00575 0.00000 -0.01293 -0.01292 2.08592 D18 -1.97371 -0.00427 0.00000 -0.01772 -0.01779 -1.99149 D19 1.59591 -0.00029 0.00000 -0.00180 -0.00728 1.58863 D20 -1.48908 -0.00158 0.00000 -0.00327 -0.00067 -1.48974 D21 0.03678 -0.00189 0.00000 -0.00737 -0.01021 0.02657 D22 -2.09883 0.00194 0.00000 0.00600 0.01292 -2.08592 D23 -0.05321 0.00179 0.00000 0.00798 0.01301 -0.04020 D24 1.97371 0.00310 0.00000 0.01503 0.01779 1.99149 D25 -2.09883 0.00194 0.00000 0.00600 0.01292 -2.08592 D26 -0.05321 0.00179 0.00000 0.00798 0.01301 -0.04020 D27 1.97371 0.00310 0.00000 0.01503 0.01779 1.99149 D28 1.87318 -0.00244 0.00000 -0.01120 -0.01107 1.86211 D29 0.01287 0.00021 0.00000 0.00376 0.00374 0.01661 D30 3.09368 -0.00325 0.00000 -0.00314 -0.00328 3.09040 D31 -1.22720 -0.00037 0.00000 -0.00827 -0.00701 -1.23420 D32 -3.08750 0.00227 0.00000 0.00669 0.00780 -3.07970 D33 -0.00669 -0.00118 0.00000 -0.00021 0.00078 -0.00591 D34 -1.87318 0.00704 0.00000 0.01714 0.01107 -1.86211 D35 -3.09368 -0.00257 0.00000 -0.00602 0.00328 -3.09040 D36 -0.01287 -0.00125 0.00000 -0.00422 -0.00374 -0.01661 D37 1.22720 0.00498 0.00000 0.01420 0.00701 1.23420 D38 0.00669 -0.00463 0.00000 -0.00895 -0.00078 0.00591 D39 3.08750 -0.00331 0.00000 -0.00715 -0.00780 3.07970 D40 -1.59591 0.00184 0.00000 0.00735 0.00728 -1.58863 D41 1.48908 -0.00127 0.00000 0.00086 0.00067 1.48974 D42 0.03678 -0.00189 0.00000 -0.00737 -0.01021 0.02657 D43 1.59591 -0.00029 0.00000 -0.00180 -0.00728 1.58863 D44 -1.48908 -0.00158 0.00000 -0.00327 -0.00067 -1.48974 Item Value Threshold Converged? Maximum Force 0.066477 0.000450 NO RMS Force 0.013396 0.000300 NO Maximum Displacement 0.059416 0.001800 NO RMS Displacement 0.022231 0.001200 NO Predicted change in Energy=-3.313933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006619 1.695511 0.000000 2 1 0 -0.503521 2.639736 0.000000 3 6 0 0.310185 1.076724 1.198175 4 1 0 0.053166 1.475699 2.159382 5 1 0 0.774767 0.117193 1.178288 6 6 0 0.310185 1.076724 -1.198175 7 1 0 0.774767 0.117193 -1.178288 8 1 0 0.053166 1.475699 -2.159382 9 6 0 -0.006619 -1.695511 0.000000 10 1 0 0.503521 -2.639736 0.000000 11 6 0 -0.310185 -1.076724 1.198175 12 1 0 -0.053166 -1.475699 2.159382 13 1 0 -0.774767 -0.117193 1.178288 14 6 0 -0.310185 -1.076724 -1.198175 15 1 0 -0.774767 -0.117193 -1.178288 16 1 0 -0.053166 -1.475699 -2.159382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073221 0.000000 3 C 1.382271 2.130903 0.000000 4 H 2.171040 2.515515 1.071989 0.000000 5 H 2.114119 3.063593 1.066269 1.824498 0.000000 6 C 1.382271 2.130903 2.396350 3.390934 2.604633 7 H 2.114119 3.063593 2.604633 3.675090 2.356576 8 H 2.171040 2.515515 3.390934 4.318764 3.675090 9 C 3.391048 4.363631 3.036655 3.837066 2.298874 10 H 4.363631 5.374659 3.909613 4.669321 3.010415 11 C 3.036655 3.909613 2.241026 2.751510 1.613367 12 H 3.837066 4.669321 2.751510 2.953313 2.045807 13 H 2.298874 3.010415 1.613367 2.045807 1.567160 14 C 3.036655 3.909613 3.280959 4.233211 2.872305 15 H 2.298874 3.010415 2.872305 3.789831 2.830096 16 H 3.837066 4.669321 4.233211 5.231996 3.789831 6 7 8 9 10 6 C 0.000000 7 H 1.066269 0.000000 8 H 1.071989 1.824498 0.000000 9 C 3.036655 2.298874 3.837066 0.000000 10 H 3.909613 3.010415 4.669321 1.073221 0.000000 11 C 3.280959 2.872305 4.233211 1.382271 2.130903 12 H 4.233211 3.789831 5.231996 2.171040 2.515515 13 H 2.872305 2.830096 3.789831 2.114119 3.063593 14 C 2.241026 1.613367 2.751510 1.382271 2.130903 15 H 1.613367 1.567160 2.045807 2.114119 3.063593 16 H 2.751510 2.045807 2.953313 2.171040 2.515515 11 12 13 14 15 11 C 0.000000 12 H 1.071989 0.000000 13 H 1.066269 1.824498 0.000000 14 C 2.396350 3.390934 2.604633 0.000000 15 H 2.604633 3.675090 2.356576 1.066269 0.000000 16 H 3.390934 4.318764 3.675090 1.071989 1.824498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752709 1.519286 0.000000 2 1 0 0.710586 2.591681 0.000000 3 6 0 0.752709 0.830047 1.198175 4 1 0 0.697684 1.301442 2.159382 5 1 0 0.747189 -0.236022 1.178288 6 6 0 0.752709 0.830047 -1.198175 7 1 0 0.747189 -0.236022 -1.178288 8 1 0 0.697684 1.301442 -2.159382 9 6 0 -0.752709 -1.519286 0.000000 10 1 0 -0.710586 -2.591681 0.000000 11 6 0 -0.752709 -0.830047 1.198175 12 1 0 -0.697684 -1.301442 2.159382 13 1 0 -0.747189 0.236022 1.178288 14 6 0 -0.752709 -0.830047 -1.198175 15 1 0 -0.747189 0.236022 -1.178288 16 1 0 -0.697684 -1.301442 -2.159382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833096 3.2587523 2.0859870 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3352274521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.40D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007591 Ang= 0.87 deg. Initial guess orbital symmetries: Occupied (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.403581692 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.9989 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 0.007531418 -0.004551393 0.000000000 2 1 -0.003739245 -0.001728176 0.000000000 3 6 0.032145455 0.039059895 -0.006100935 4 1 -0.003553847 -0.001495563 -0.000694765 5 1 0.061205769 0.032956297 0.007234275 6 6 0.032145455 0.039059895 0.006100935 7 1 0.061205769 0.032956297 -0.007234275 8 1 -0.003553847 -0.001495563 0.000694765 9 6 -0.007531418 0.004551393 0.000000000 10 1 0.003739245 0.001728176 0.000000000 11 6 -0.032145455 -0.039059895 -0.006100935 12 1 0.003553847 0.001495563 -0.000694765 13 1 -0.061205769 -0.032956297 0.007234275 14 6 -0.032145455 -0.039059895 0.006100935 15 1 -0.061205769 -0.032956297 -0.007234275 16 1 0.003553847 0.001495563 0.000694765 ------------------------------------------------------------------- Cartesian Forces: Max 0.061205769 RMS 0.025072192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055641546 RMS 0.011219244 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18096 0.00743 0.00842 0.00869 0.00876 Eigenvalues --- 0.01176 0.01805 0.02134 0.02531 0.02757 Eigenvalues --- 0.02825 0.03005 0.03791 0.04509 0.05479 Eigenvalues --- 0.05777 0.06567 0.07602 0.08135 0.08177 Eigenvalues --- 0.08658 0.09024 0.09694 0.09938 0.12586 Eigenvalues --- 0.12904 0.18757 0.18778 0.20734 0.23265 Eigenvalues --- 0.25468 0.32264 0.34373 0.34859 0.40161 Eigenvalues --- 0.40380 0.40506 0.40517 0.40528 0.40627 Eigenvalues --- 0.40739 0.45466 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.33074 -0.33074 0.32066 0.32066 0.23956 R2 R15 R3 A25 A9 1 0.23956 -0.23635 -0.23635 -0.14789 -0.14789 RFO step: Lambda0=6.918336707D-07 Lambda=-7.76248423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.02266269 RMS(Int)= 0.00022941 Iteration 2 RMS(Cart)= 0.00017750 RMS(Int)= 0.00011879 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011879 ClnCor: largest displacement from symmetrization is 2.07D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02809 0.00026 0.00000 0.00091 0.00091 2.02900 R2 2.61211 -0.00184 0.00000 -0.00264 -0.00372 2.60839 R3 2.61211 -0.00105 0.00000 -0.00127 -0.00372 2.60839 R4 2.02576 -0.00033 0.00000 0.00010 0.00010 2.02586 R5 2.01496 0.00194 0.00000 -0.00274 -0.00288 2.01208 R6 3.04882 0.04290 0.00000 0.12658 0.12633 3.17515 R7 3.04882 0.04290 0.00000 0.12658 0.12633 3.17515 R8 2.96150 0.03330 0.00000 0.12084 0.12141 3.08292 R9 2.01496 0.00768 0.00000 -0.00190 -0.00288 2.01208 R10 2.02576 -0.00033 0.00000 0.00007 0.00010 2.02586 R11 3.04882 0.05564 0.00000 0.13999 0.12633 3.17515 R12 3.04882 0.05564 0.00000 0.13999 0.12633 3.17515 R13 2.02809 0.00026 0.00000 0.00091 0.00091 2.02900 R14 2.61211 -0.00184 0.00000 -0.00264 -0.00372 2.60839 R15 2.61211 -0.00105 0.00000 -0.00127 -0.00372 2.60839 R16 2.02576 -0.00033 0.00000 0.00010 0.00010 2.02586 R17 2.01496 0.00194 0.00000 -0.00274 -0.00288 2.01208 R18 2.01496 0.00768 0.00000 -0.00190 -0.00288 2.01208 R19 2.02576 -0.00033 0.00000 0.00007 0.00010 2.02586 A1 2.09237 -0.00187 0.00000 -0.00448 -0.00559 2.08678 A2 2.09237 -0.00181 0.00000 -0.00412 -0.00559 2.08678 A3 2.09756 0.00362 0.00000 0.00852 0.01106 2.10862 A4 2.16274 0.00113 0.00000 -0.00249 -0.00269 2.16004 A5 2.07415 -0.00059 0.00000 0.00128 0.00155 2.07570 A6 1.74457 0.00096 0.00000 -0.00174 -0.00171 1.74286 A7 2.04442 -0.00069 0.00000 0.00102 0.00094 2.04536 A8 1.69637 -0.00318 0.00000 -0.01121 -0.01110 1.68527 A9 1.95272 0.00038 0.00000 -0.01181 -0.01166 1.94105 A10 2.07415 -0.00062 0.00000 0.00148 0.00155 2.07570 A11 2.16274 0.00047 0.00000 -0.00455 -0.00269 2.16004 A12 1.74457 -0.00349 0.00000 -0.00639 -0.00171 1.74286 A13 2.04442 0.00022 0.00000 0.00335 0.00094 2.04536 A14 1.18838 0.00956 0.00000 0.02678 0.01198 1.20036 A15 1.69637 -0.00414 0.00000 -0.01241 -0.01110 1.68527 A16 1.95272 -0.00951 0.00000 -0.02652 -0.01166 1.94105 A17 2.09237 -0.00187 0.00000 -0.00448 -0.00559 2.08678 A18 2.09237 -0.00181 0.00000 -0.00412 -0.00559 2.08678 A19 2.09756 0.00362 0.00000 0.00852 0.01106 2.10862 A20 1.74457 0.00096 0.00000 -0.00174 -0.00171 1.74286 A21 1.69637 -0.00318 0.00000 -0.01121 -0.01110 1.68527 A22 2.16274 0.00113 0.00000 -0.00249 -0.00269 2.16004 A23 2.07415 -0.00059 0.00000 0.00128 0.00155 2.07570 A24 2.04442 -0.00069 0.00000 0.00102 0.00094 2.04536 A25 1.95272 0.00038 0.00000 -0.01181 -0.01166 1.94105 A26 1.74457 -0.00349 0.00000 -0.00639 -0.00171 1.74286 A27 1.18838 0.00956 0.00000 0.02678 0.01198 1.20036 A28 1.69637 -0.00414 0.00000 -0.01241 -0.01110 1.68527 A29 2.07415 -0.00062 0.00000 0.00148 0.00155 2.07570 A30 2.16274 0.00047 0.00000 -0.00455 -0.00269 2.16004 A31 2.04442 0.00022 0.00000 0.00335 0.00094 2.04536 A32 1.95272 -0.00951 0.00000 -0.02652 -0.01166 1.94105 D1 0.01661 0.00029 0.00000 0.00325 0.00323 0.01984 D2 3.09040 -0.00239 0.00000 -0.00010 -0.00021 3.09019 D3 1.86211 -0.00257 0.00000 -0.01310 -0.01299 1.84912 D4 -3.07970 0.00174 0.00000 0.00550 0.00650 -3.07320 D5 -0.00591 -0.00094 0.00000 0.00215 0.00306 -0.00285 D6 -1.23420 -0.00113 0.00000 -0.01086 -0.00972 -1.24392 D7 -3.09040 -0.00268 0.00000 -0.00870 0.00021 -3.09019 D8 -0.01661 -0.00124 0.00000 -0.00360 -0.00323 -0.01984 D9 -1.86211 0.00641 0.00000 0.01852 0.01299 -1.84912 D10 0.00591 -0.00413 0.00000 -0.01096 -0.00306 0.00285 D11 3.07970 -0.00268 0.00000 -0.00586 -0.00650 3.07320 D12 1.23420 0.00497 0.00000 0.01627 0.00972 1.24392 D13 -1.58863 0.00150 0.00000 0.00697 0.00688 -1.58175 D14 1.48974 -0.00093 0.00000 0.00371 0.00352 1.49326 D15 2.08592 -0.00461 0.00000 -0.01320 -0.01318 2.07274 D16 -1.99149 -0.00414 0.00000 -0.01981 -0.01986 -2.01136 D17 2.08592 -0.00461 0.00000 -0.01320 -0.01318 2.07274 D18 -1.99149 -0.00414 0.00000 -0.01981 -0.01986 -2.01136 D19 1.58863 -0.00019 0.00000 -0.00120 -0.00688 1.58175 D20 -1.48974 -0.00156 0.00000 -0.00566 -0.00352 -1.49326 D21 0.02657 -0.00151 0.00000 -0.00769 -0.01083 0.01574 D22 -2.08592 0.00120 0.00000 0.00610 0.01318 -2.07274 D23 -0.04020 0.00171 0.00000 0.00976 0.01537 -0.02484 D24 1.99149 0.00299 0.00000 0.01659 0.01986 2.01136 D25 -2.08592 0.00120 0.00000 0.00610 0.01318 -2.07274 D26 -0.04020 0.00171 0.00000 0.00976 0.01537 -0.02484 D27 1.99149 0.00299 0.00000 0.01659 0.01986 2.01136 D28 1.86211 -0.00257 0.00000 -0.01310 -0.01299 1.84912 D29 0.01661 0.00029 0.00000 0.00325 0.00323 0.01984 D30 3.09040 -0.00239 0.00000 -0.00010 -0.00021 3.09019 D31 -1.23420 -0.00113 0.00000 -0.01086 -0.00972 -1.24392 D32 -3.07970 0.00174 0.00000 0.00550 0.00650 -3.07320 D33 -0.00591 -0.00094 0.00000 0.00215 0.00306 -0.00285 D34 -1.86211 0.00641 0.00000 0.01852 0.01299 -1.84912 D35 -3.09040 -0.00268 0.00000 -0.00870 0.00021 -3.09019 D36 -0.01661 -0.00124 0.00000 -0.00360 -0.00323 -0.01984 D37 1.23420 0.00497 0.00000 0.01627 0.00972 1.24392 D38 0.00591 -0.00413 0.00000 -0.01096 -0.00306 0.00285 D39 3.07970 -0.00268 0.00000 -0.00586 -0.00650 3.07320 D40 -1.58863 0.00150 0.00000 0.00697 0.00688 -1.58175 D41 1.48974 -0.00093 0.00000 0.00371 0.00352 1.49326 D42 0.02657 -0.00151 0.00000 -0.00769 -0.01083 0.01574 D43 1.58863 -0.00019 0.00000 -0.00120 -0.00688 1.58175 D44 -1.48974 -0.00156 0.00000 -0.00566 -0.00352 -1.49326 Item Value Threshold Converged? Maximum Force 0.055642 0.000450 NO RMS Force 0.011219 0.000300 NO Maximum Displacement 0.057016 0.001800 NO RMS Displacement 0.021764 0.001200 NO Predicted change in Energy=-2.773696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017268 1.707280 0.000000 2 1 0 -0.506879 2.644354 0.000000 3 6 0 0.324608 1.098870 1.200256 4 1 0 0.054281 1.498932 2.157409 5 1 0 0.802283 0.147365 1.187930 6 6 0 0.324608 1.098870 -1.200256 7 1 0 0.802283 0.147365 -1.187930 8 1 0 0.054281 1.498932 -2.157409 9 6 0 -0.017268 -1.707280 0.000000 10 1 0 0.506879 -2.644354 0.000000 11 6 0 -0.324608 -1.098870 1.200256 12 1 0 -0.054281 -1.498932 2.157409 13 1 0 -0.802283 -0.147365 1.187930 14 6 0 -0.324608 -1.098870 -1.200256 15 1 0 -0.802283 -0.147365 -1.187930 16 1 0 -0.054281 -1.498932 -2.157409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073703 0.000000 3 C 1.380303 2.126148 0.000000 4 H 2.167762 2.506254 1.072040 0.000000 5 H 2.112052 3.059418 1.064747 1.823768 0.000000 6 C 1.380303 2.126148 2.400512 3.392203 2.614760 7 H 2.112052 3.059418 2.614760 3.684771 2.375860 8 H 2.167762 2.506254 3.392203 4.314819 3.684771 9 C 3.414735 4.379091 3.071151 3.865143 2.350011 10 H 4.379091 5.384992 3.935170 4.693195 3.048301 11 C 3.071151 3.935170 2.291624 2.794328 1.680219 12 H 3.865143 4.693195 2.794328 2.999828 2.093773 13 H 2.350011 3.048301 1.680219 2.093773 1.631409 14 C 3.071151 3.935170 3.318734 4.262164 2.920003 15 H 2.350011 3.048301 2.920003 3.825610 2.882049 16 H 3.865143 4.693195 4.262164 5.255153 3.825610 6 7 8 9 10 6 C 0.000000 7 H 1.064747 0.000000 8 H 1.072040 1.823768 0.000000 9 C 3.071151 2.350011 3.865143 0.000000 10 H 3.935170 3.048301 4.693195 1.073703 0.000000 11 C 3.318734 2.920003 4.262164 1.380303 2.126148 12 H 4.262164 3.825610 5.255153 2.167762 2.506254 13 H 2.920003 2.882049 3.825610 2.112052 3.059418 14 C 2.291624 1.680219 2.794328 1.380303 2.126148 15 H 1.680219 1.631409 2.093773 2.112052 3.059418 16 H 2.794328 2.093773 2.999828 2.167762 2.506254 11 12 13 14 15 11 C 0.000000 12 H 1.072040 0.000000 13 H 1.064747 1.823768 0.000000 14 C 2.400512 3.392203 2.614760 0.000000 15 H 2.614760 3.684771 2.375860 1.064747 0.000000 16 H 3.392203 4.314819 3.684771 1.072040 1.823768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785206 1.516099 0.000000 2 1 0 0.739879 2.588844 0.000000 3 6 0 0.785206 0.834468 1.200256 4 1 0 0.724301 1.313442 2.157409 5 1 0 0.782547 -0.230205 1.187930 6 6 0 0.785206 0.834468 -1.200256 7 1 0 0.782547 -0.230205 -1.187930 8 1 0 0.724301 1.313442 -2.157409 9 6 0 -0.785206 -1.516099 0.000000 10 1 0 -0.739879 -2.588844 0.000000 11 6 0 -0.785206 -0.834468 1.200256 12 1 0 -0.724301 -1.313442 2.157409 13 1 0 -0.782547 0.230205 1.187930 14 6 0 -0.785206 -0.834468 -1.200256 15 1 0 -0.782547 0.230205 -1.187930 16 1 0 -0.724301 -1.313442 -2.157409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0519100 3.1715985 2.0501240 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8520693897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.51D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007650 Ang= 0.88 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.431588697 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.9993 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 0.004648953 -0.002619149 0.000000000 2 1 -0.003078070 -0.001385290 0.000000000 3 6 0.026843467 0.029514107 -0.005446341 4 1 -0.003091054 -0.000862593 -0.000782611 5 1 0.052567464 0.028228747 0.006621244 6 6 0.026843467 0.029514107 0.005446341 7 1 0.052567464 0.028228747 -0.006621244 8 1 -0.003091054 -0.000862593 0.000782611 9 6 -0.004648953 0.002619149 0.000000000 10 1 0.003078070 0.001385290 0.000000000 11 6 -0.026843467 -0.029514107 -0.005446341 12 1 0.003091054 0.000862593 -0.000782611 13 1 -0.052567464 -0.028228747 0.006621244 14 6 -0.026843467 -0.029514107 0.005446341 15 1 -0.052567464 -0.028228747 -0.006621244 16 1 0.003091054 0.000862593 0.000782611 ------------------------------------------------------------------- Cartesian Forces: Max 0.052567464 RMS 0.020928853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046105323 RMS 0.009339292 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18071 0.00743 0.00842 0.00852 0.00876 Eigenvalues --- 0.01165 0.01805 0.02135 0.02528 0.02751 Eigenvalues --- 0.02823 0.03004 0.03789 0.04506 0.05286 Eigenvalues --- 0.05478 0.06564 0.07597 0.08081 0.08174 Eigenvalues --- 0.08657 0.08932 0.09539 0.09934 0.12584 Eigenvalues --- 0.12899 0.18715 0.18740 0.20643 0.23152 Eigenvalues --- 0.25466 0.32144 0.34373 0.34749 0.40159 Eigenvalues --- 0.40380 0.40506 0.40516 0.40527 0.40623 Eigenvalues --- 0.40739 0.45460 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.32975 -0.32975 0.31918 0.31918 0.24056 R2 R15 R3 A25 A9 1 0.24056 -0.23729 -0.23729 -0.14792 -0.14792 RFO step: Lambda0=1.589132198D-06 Lambda=-6.39792091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.02212254 RMS(Int)= 0.00023352 Iteration 2 RMS(Cart)= 0.00021409 RMS(Int)= 0.00011206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011206 ClnCor: largest displacement from symmetrization is 1.96D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 0.00029 0.00000 0.00079 0.00079 2.02979 R2 2.60839 -0.00107 0.00000 -0.00164 -0.00270 2.60570 R3 2.60839 -0.00036 0.00000 -0.00022 -0.00270 2.60570 R4 2.02586 -0.00024 0.00000 0.00005 0.00005 2.02591 R5 2.01208 0.00109 0.00000 -0.00209 -0.00221 2.00987 R6 3.17515 0.03469 0.00000 0.12318 0.12296 3.29812 R7 3.17515 0.03469 0.00000 0.12318 0.12296 3.29812 R8 3.08292 0.02919 0.00000 0.13135 0.13182 3.21474 R9 2.01208 0.00590 0.00000 -0.00118 -0.00221 2.00987 R10 2.02586 -0.00024 0.00000 -0.00001 0.00005 2.02591 R11 3.17515 0.04611 0.00000 0.13568 0.12296 3.29812 R12 3.17515 0.04611 0.00000 0.13568 0.12296 3.29812 R13 2.02900 0.00029 0.00000 0.00079 0.00079 2.02979 R14 2.60839 -0.00107 0.00000 -0.00164 -0.00270 2.60570 R15 2.60839 -0.00036 0.00000 -0.00022 -0.00270 2.60570 R16 2.02586 -0.00024 0.00000 0.00005 0.00005 2.02591 R17 2.01208 0.00109 0.00000 -0.00209 -0.00221 2.00987 R18 2.01208 0.00590 0.00000 -0.00118 -0.00221 2.00987 R19 2.02586 -0.00024 0.00000 -0.00001 0.00005 2.02591 A1 2.08678 -0.00131 0.00000 -0.00405 -0.00510 2.08168 A2 2.08678 -0.00125 0.00000 -0.00368 -0.00510 2.08168 A3 2.10862 0.00252 0.00000 0.00766 0.01009 2.11871 A4 2.16004 0.00046 0.00000 -0.00372 -0.00393 2.15611 A5 2.07570 -0.00013 0.00000 0.00292 0.00321 2.07891 A6 1.74286 0.00057 0.00000 -0.00268 -0.00266 1.74020 A7 2.04536 -0.00045 0.00000 0.00085 0.00077 2.04613 A8 1.68527 -0.00284 0.00000 -0.01162 -0.01154 1.67372 A9 1.94105 -0.00065 0.00000 -0.01743 -0.01733 1.92373 A10 2.07570 -0.00012 0.00000 0.00278 0.00321 2.07891 A11 2.16004 -0.00017 0.00000 -0.00562 -0.00393 2.15611 A12 1.74286 -0.00324 0.00000 -0.00711 -0.00266 1.74020 A13 2.04536 0.00038 0.00000 0.00336 0.00077 2.04613 A14 1.20036 0.00904 0.00000 0.03122 0.01749 1.21785 A15 1.68527 -0.00361 0.00000 -0.01254 -0.01154 1.67372 A16 1.94105 -0.00901 0.00000 -0.03105 -0.01733 1.92373 A17 2.08678 -0.00131 0.00000 -0.00405 -0.00510 2.08168 A18 2.08678 -0.00125 0.00000 -0.00368 -0.00510 2.08168 A19 2.10862 0.00252 0.00000 0.00766 0.01009 2.11871 A20 1.74286 0.00057 0.00000 -0.00268 -0.00266 1.74020 A21 1.68527 -0.00284 0.00000 -0.01162 -0.01154 1.67372 A22 2.16004 0.00046 0.00000 -0.00372 -0.00393 2.15611 A23 2.07570 -0.00013 0.00000 0.00292 0.00321 2.07891 A24 2.04536 -0.00045 0.00000 0.00085 0.00077 2.04613 A25 1.94105 -0.00065 0.00000 -0.01743 -0.01733 1.92373 A26 1.74286 -0.00324 0.00000 -0.00711 -0.00266 1.74020 A27 1.20036 0.00904 0.00000 0.03122 0.01749 1.21785 A28 1.68527 -0.00361 0.00000 -0.01254 -0.01154 1.67372 A29 2.07570 -0.00012 0.00000 0.00278 0.00321 2.07891 A30 2.16004 -0.00017 0.00000 -0.00562 -0.00393 2.15611 A31 2.04536 0.00038 0.00000 0.00336 0.00077 2.04613 A32 1.94105 -0.00901 0.00000 -0.03105 -0.01733 1.92373 D1 0.01984 0.00030 0.00000 0.00239 0.00236 0.02220 D2 3.09019 -0.00158 0.00000 0.00329 0.00320 3.09339 D3 1.84912 -0.00268 0.00000 -0.01550 -0.01539 1.83373 D4 -3.07320 0.00124 0.00000 0.00408 0.00496 -3.06824 D5 -0.00285 -0.00064 0.00000 0.00499 0.00580 0.00295 D6 -1.24392 -0.00174 0.00000 -0.01380 -0.01279 -1.25671 D7 -3.09019 -0.00278 0.00000 -0.01157 -0.00320 -3.09339 D8 -0.01984 -0.00114 0.00000 -0.00261 -0.00236 -0.02220 D9 -1.84912 0.00584 0.00000 0.02036 0.01539 -1.83373 D10 0.00285 -0.00373 0.00000 -0.01327 -0.00580 -0.00295 D11 3.07320 -0.00208 0.00000 -0.00431 -0.00496 3.06824 D12 1.24392 0.00490 0.00000 0.01866 0.01279 1.25671 D13 -1.58175 0.00116 0.00000 0.00626 0.00613 -1.57562 D14 1.49326 -0.00056 0.00000 0.00691 0.00672 1.49998 D15 2.07274 -0.00368 0.00000 -0.01349 -0.01347 2.05927 D16 -2.01136 -0.00389 0.00000 -0.02158 -0.02164 -2.03300 D17 2.07274 -0.00368 0.00000 -0.01349 -0.01347 2.05927 D18 -2.01136 -0.00389 0.00000 -0.02158 -0.02164 -2.03300 D19 1.58175 -0.00006 0.00000 -0.00039 -0.00613 1.57562 D20 -1.49326 -0.00157 0.00000 -0.00840 -0.00672 -1.49998 D21 0.01574 -0.00120 0.00000 -0.00804 -0.01142 0.00431 D22 -2.07274 0.00066 0.00000 0.00633 0.01347 -2.05927 D23 -0.02484 0.00161 0.00000 0.01161 0.01776 -0.00708 D24 2.01136 0.00278 0.00000 0.01788 0.02164 2.03300 D25 -2.07274 0.00066 0.00000 0.00633 0.01347 -2.05927 D26 -0.02484 0.00161 0.00000 0.01161 0.01776 -0.00708 D27 2.01136 0.00278 0.00000 0.01788 0.02164 2.03300 D28 1.84912 -0.00268 0.00000 -0.01550 -0.01539 1.83373 D29 0.01984 0.00030 0.00000 0.00239 0.00236 0.02220 D30 3.09019 -0.00158 0.00000 0.00329 0.00320 3.09339 D31 -1.24392 -0.00174 0.00000 -0.01380 -0.01279 -1.25671 D32 -3.07320 0.00124 0.00000 0.00408 0.00496 -3.06824 D33 -0.00285 -0.00064 0.00000 0.00499 0.00580 0.00295 D34 -1.84912 0.00584 0.00000 0.02036 0.01539 -1.83373 D35 -3.09019 -0.00278 0.00000 -0.01157 -0.00320 -3.09339 D36 -0.01984 -0.00114 0.00000 -0.00261 -0.00236 -0.02220 D37 1.24392 0.00490 0.00000 0.01866 0.01279 1.25671 D38 0.00285 -0.00373 0.00000 -0.01327 -0.00580 -0.00295 D39 3.07320 -0.00208 0.00000 -0.00431 -0.00496 3.06824 D40 -1.58175 0.00116 0.00000 0.00626 0.00613 -1.57562 D41 1.49326 -0.00056 0.00000 0.00691 0.00672 1.49998 D42 0.01574 -0.00120 0.00000 -0.00804 -0.01142 0.00431 D43 1.58175 -0.00006 0.00000 -0.00039 -0.00613 1.57562 D44 -1.49326 -0.00157 0.00000 -0.00840 -0.00672 -1.49998 Item Value Threshold Converged? Maximum Force 0.046105 0.000450 NO RMS Force 0.009339 0.000300 NO Maximum Displacement 0.056449 0.001800 NO RMS Displacement 0.021163 0.001200 NO Predicted change in Energy=-2.314197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027015 1.716848 0.000000 2 1 0 -0.510953 2.646539 0.000000 3 6 0 0.338629 1.118231 1.202435 4 1 0 0.055542 1.520222 2.155108 5 1 0 0.832154 0.176096 1.198903 6 6 0 0.338629 1.118231 -1.202435 7 1 0 0.832154 0.176096 -1.198903 8 1 0 0.055542 1.520222 -2.155108 9 6 0 -0.027015 -1.716848 0.000000 10 1 0 0.510953 -2.646539 0.000000 11 6 0 -0.338629 -1.118231 1.202435 12 1 0 -0.055542 -1.520222 2.155108 13 1 0 -0.832154 -0.176096 1.198903 14 6 0 -0.338629 -1.118231 -1.202435 15 1 0 -0.832154 -0.176096 -1.198903 16 1 0 -0.055542 -1.520222 -2.155108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074120 0.000000 3 C 1.378875 2.122113 0.000000 4 H 2.164247 2.496797 1.072064 0.000000 5 H 2.111761 3.056860 1.063578 1.823220 0.000000 6 C 1.378875 2.122113 2.404870 3.393350 2.626330 7 H 2.111761 3.056860 2.626330 3.695834 2.397805 8 H 2.164247 2.496797 3.393350 4.310215 3.695834 9 C 3.434122 4.390142 3.101165 3.889721 2.399745 10 H 4.390142 5.390823 3.955887 4.713151 3.083473 11 C 3.101165 3.955887 2.336760 2.832736 1.745288 12 H 3.889721 4.713151 2.832736 3.042473 2.140053 13 H 2.399745 3.083473 1.745288 2.140053 1.701165 14 C 3.101165 3.955887 3.353184 4.288345 2.968575 15 H 2.399745 3.083473 2.968575 3.861979 2.939971 16 H 3.889721 4.713151 4.288345 5.275850 3.861979 6 7 8 9 10 6 C 0.000000 7 H 1.063578 0.000000 8 H 1.072064 1.823220 0.000000 9 C 3.101165 2.399745 3.889721 0.000000 10 H 3.955887 3.083473 4.713151 1.074120 0.000000 11 C 3.353184 2.968575 4.288345 1.378875 2.122113 12 H 4.288345 3.861979 5.275850 2.164247 2.496797 13 H 2.968575 2.939971 3.861979 2.111761 3.056860 14 C 2.336760 1.745288 2.832736 1.378875 2.122113 15 H 1.745288 1.701165 2.140053 2.111761 3.056860 16 H 2.832736 2.140053 3.042473 2.164247 2.496797 11 12 13 14 15 11 C 0.000000 12 H 1.072064 0.000000 13 H 1.063578 1.823220 0.000000 14 C 2.404870 3.393350 2.626330 0.000000 15 H 2.626330 3.695834 2.397805 1.063578 0.000000 16 H 3.393350 4.310215 3.695834 1.072064 1.823220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816703 1.510395 0.000000 2 1 0 0.768795 2.583447 0.000000 3 6 0 0.816703 0.835528 1.202435 4 1 0 0.751217 1.322813 2.155108 5 1 0 0.819444 -0.228041 1.198903 6 6 0 0.816703 0.835528 -1.202435 7 1 0 0.819444 -0.228041 -1.198903 8 1 0 0.751217 1.322813 -2.155108 9 6 0 -0.816703 -1.510395 0.000000 10 1 0 -0.768795 -2.583447 0.000000 11 6 0 -0.816703 -0.835528 1.202435 12 1 0 -0.751217 -1.322813 2.155108 13 1 0 -0.819444 0.228041 1.198903 14 6 0 -0.816703 -0.835528 -1.202435 15 1 0 -0.819444 0.228041 -1.198903 16 1 0 -0.751217 -1.322813 -2.155108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0188515 3.0971713 2.0189692 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5152459715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.61D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 0.007836 Ang= 0.90 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.454994703 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.9997 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 0.002624088 -0.001334454 0.000000000 2 1 -0.002571217 -0.001135676 0.000000000 3 6 0.022000689 0.021585597 -0.004887499 4 1 -0.002581349 -0.000392173 -0.000790528 5 1 0.045224087 0.023951966 0.005977645 6 6 0.022000689 0.021585597 0.004887499 7 1 0.045224087 0.023951966 -0.005977645 8 1 -0.002581349 -0.000392173 0.000790528 9 6 -0.002624088 0.001334454 0.000000000 10 1 0.002571217 0.001135676 0.000000000 11 6 -0.022000689 -0.021585597 -0.004887499 12 1 0.002581349 0.000392173 -0.000790528 13 1 -0.045224087 -0.023951966 0.005977645 14 6 -0.022000689 -0.021585597 0.004887499 15 1 -0.045224087 -0.023951966 -0.005977645 16 1 0.002581349 0.000392173 0.000790528 ------------------------------------------------------------------- Cartesian Forces: Max 0.045224087 RMS 0.017426581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037885741 RMS 0.007750811 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18044 0.00743 0.00841 0.00842 0.00876 Eigenvalues --- 0.01155 0.01805 0.02132 0.02523 0.02743 Eigenvalues --- 0.02820 0.03003 0.03786 0.04502 0.04677 Eigenvalues --- 0.05477 0.06559 0.07592 0.08021 0.08170 Eigenvalues --- 0.08655 0.08893 0.09421 0.09928 0.12583 Eigenvalues --- 0.12894 0.18678 0.18699 0.20548 0.23034 Eigenvalues --- 0.25463 0.32094 0.34373 0.34705 0.40156 Eigenvalues --- 0.40380 0.40505 0.40515 0.40527 0.40619 Eigenvalues --- 0.40738 0.45436 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 0.32849 0.32849 -0.31773 -0.31773 -0.24152 R2 R15 R3 A25 A9 1 -0.24152 0.23814 0.23814 0.14767 0.14767 RFO step: Lambda0=2.750519833D-06 Lambda=-5.29606380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02153330 RMS(Int)= 0.00025662 Iteration 2 RMS(Cart)= 0.00026985 RMS(Int)= 0.00010949 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010949 ClnCor: largest displacement from symmetrization is 1.83D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 0.00030 0.00000 0.00068 0.00067 2.03047 R2 2.60570 -0.00059 0.00000 -0.00099 -0.00200 2.60370 R3 2.60570 0.00003 0.00000 0.00048 -0.00200 2.60370 R4 2.02591 -0.00017 0.00000 0.00001 0.00001 2.02592 R5 2.00987 0.00042 0.00000 -0.00176 -0.00185 2.00802 R6 3.29812 0.02769 0.00000 0.11874 0.11857 3.41668 R7 3.29812 0.02769 0.00000 0.11874 0.11857 3.41668 R8 3.21474 0.02558 0.00000 0.14216 0.14253 3.35727 R9 2.00987 0.00452 0.00000 -0.00067 -0.00185 2.00802 R10 2.02591 -0.00017 0.00000 -0.00006 0.00001 2.02592 R11 3.29812 0.03789 0.00000 0.13021 0.11857 3.41668 R12 3.29812 0.03789 0.00000 0.13021 0.11857 3.41668 R13 2.02979 0.00030 0.00000 0.00068 0.00067 2.03047 R14 2.60570 -0.00059 0.00000 -0.00099 -0.00200 2.60370 R15 2.60570 0.00003 0.00000 0.00048 -0.00200 2.60370 R16 2.02591 -0.00017 0.00000 0.00001 0.00001 2.02592 R17 2.00987 0.00042 0.00000 -0.00176 -0.00185 2.00802 R18 2.00987 0.00452 0.00000 -0.00067 -0.00185 2.00802 R19 2.02591 -0.00017 0.00000 -0.00006 0.00001 2.02592 A1 2.08168 -0.00090 0.00000 -0.00374 -0.00473 2.07695 A2 2.08168 -0.00085 0.00000 -0.00339 -0.00473 2.07695 A3 2.11871 0.00172 0.00000 0.00707 0.00937 2.12808 A4 2.15611 0.00003 0.00000 -0.00457 -0.00479 2.15132 A5 2.07891 0.00019 0.00000 0.00438 0.00467 2.08359 A6 1.74020 0.00022 0.00000 -0.00393 -0.00391 1.73628 A7 2.04613 -0.00028 0.00000 0.00052 0.00043 2.04656 A8 1.67372 -0.00256 0.00000 -0.01223 -0.01218 1.66154 A9 1.92373 -0.00156 0.00000 -0.02394 -0.02388 1.89985 A10 2.07891 0.00020 0.00000 0.00390 0.00467 2.08359 A11 2.15611 -0.00055 0.00000 -0.00626 -0.00479 2.15132 A12 1.74020 -0.00304 0.00000 -0.00811 -0.00391 1.73628 A13 2.04613 0.00046 0.00000 0.00312 0.00043 2.04656 A14 1.21785 0.00857 0.00000 0.03641 0.02385 1.24170 A15 1.67372 -0.00317 0.00000 -0.01288 -0.01218 1.66154 A16 1.92373 -0.00857 0.00000 -0.03635 -0.02388 1.89985 A17 2.08168 -0.00090 0.00000 -0.00374 -0.00473 2.07695 A18 2.08168 -0.00085 0.00000 -0.00339 -0.00473 2.07695 A19 2.11871 0.00172 0.00000 0.00707 0.00937 2.12808 A20 1.74020 0.00022 0.00000 -0.00393 -0.00391 1.73628 A21 1.67372 -0.00256 0.00000 -0.01223 -0.01218 1.66154 A22 2.15611 0.00003 0.00000 -0.00457 -0.00479 2.15132 A23 2.07891 0.00019 0.00000 0.00438 0.00467 2.08359 A24 2.04613 -0.00028 0.00000 0.00052 0.00043 2.04656 A25 1.92373 -0.00156 0.00000 -0.02394 -0.02388 1.89985 A26 1.74020 -0.00304 0.00000 -0.00811 -0.00391 1.73628 A27 1.21785 0.00857 0.00000 0.03641 0.02385 1.24170 A28 1.67372 -0.00317 0.00000 -0.01288 -0.01218 1.66154 A29 2.07891 0.00020 0.00000 0.00390 0.00467 2.08359 A30 2.15611 -0.00055 0.00000 -0.00626 -0.00479 2.15132 A31 2.04613 0.00046 0.00000 0.00312 0.00043 2.04656 A32 1.92373 -0.00857 0.00000 -0.03635 -0.02388 1.89985 D1 0.02220 0.00024 0.00000 0.00111 0.00108 0.02327 D2 3.09339 -0.00086 0.00000 0.00689 0.00683 3.10022 D3 1.83373 -0.00278 0.00000 -0.01853 -0.01844 1.81529 D4 -3.06824 0.00080 0.00000 0.00248 0.00323 -3.06501 D5 0.00295 -0.00031 0.00000 0.00826 0.00899 0.01193 D6 -1.25671 -0.00222 0.00000 -0.01716 -0.01628 -1.27299 D7 -3.09339 -0.00285 0.00000 -0.01452 -0.00683 -3.10022 D8 -0.02220 -0.00099 0.00000 -0.00121 -0.00108 -0.02327 D9 -1.83373 0.00535 0.00000 0.02285 0.01844 -1.81529 D10 -0.00295 -0.00341 0.00000 -0.01590 -0.00899 -0.01193 D11 3.06824 -0.00154 0.00000 -0.00258 -0.00323 3.06501 D12 1.25671 0.00479 0.00000 0.02147 0.01628 1.27299 D13 -1.57562 0.00082 0.00000 0.00506 0.00487 -1.57075 D14 1.49998 -0.00021 0.00000 0.01025 0.01005 1.51004 D15 2.05927 -0.00291 0.00000 -0.01363 -0.01362 2.04565 D16 -2.03300 -0.00356 0.00000 -0.02285 -0.02290 -2.05589 D17 2.05927 -0.00291 0.00000 -0.01363 -0.01362 2.04565 D18 -2.03300 -0.00356 0.00000 -0.02285 -0.02290 -2.05589 D19 1.57562 0.00010 0.00000 0.00076 -0.00487 1.57075 D20 -1.49998 -0.00160 0.00000 -0.01134 -0.01005 -1.51004 D21 0.00431 -0.00094 0.00000 -0.00832 -0.01185 -0.00753 D22 -2.05927 0.00028 0.00000 0.00654 0.01362 -2.04565 D23 -0.00708 0.00148 0.00000 0.01336 0.01990 0.01282 D24 2.03300 0.00251 0.00000 0.01875 0.02290 2.05589 D25 -2.05927 0.00028 0.00000 0.00654 0.01362 -2.04565 D26 -0.00708 0.00148 0.00000 0.01336 0.01990 0.01282 D27 2.03300 0.00251 0.00000 0.01875 0.02290 2.05589 D28 1.83373 -0.00278 0.00000 -0.01853 -0.01844 1.81529 D29 0.02220 0.00024 0.00000 0.00111 0.00108 0.02327 D30 3.09339 -0.00086 0.00000 0.00689 0.00683 3.10022 D31 -1.25671 -0.00222 0.00000 -0.01716 -0.01628 -1.27299 D32 -3.06824 0.00080 0.00000 0.00248 0.00323 -3.06501 D33 0.00295 -0.00031 0.00000 0.00826 0.00899 0.01193 D34 -1.83373 0.00535 0.00000 0.02285 0.01844 -1.81529 D35 -3.09339 -0.00285 0.00000 -0.01452 -0.00683 -3.10022 D36 -0.02220 -0.00099 0.00000 -0.00121 -0.00108 -0.02327 D37 1.25671 0.00479 0.00000 0.02147 0.01628 1.27299 D38 -0.00295 -0.00341 0.00000 -0.01590 -0.00899 -0.01193 D39 3.06824 -0.00154 0.00000 -0.00258 -0.00323 3.06501 D40 -1.57562 0.00082 0.00000 0.00506 0.00487 -1.57075 D41 1.49998 -0.00021 0.00000 0.01025 0.01005 1.51004 D42 0.00431 -0.00094 0.00000 -0.00832 -0.01185 -0.00753 D43 1.57562 0.00010 0.00000 0.00076 -0.00487 1.57075 D44 -1.49998 -0.00160 0.00000 -0.01134 -0.01005 -1.51004 Item Value Threshold Converged? Maximum Force 0.037886 0.000450 NO RMS Force 0.007751 0.000300 NO Maximum Displacement 0.061605 0.001800 NO RMS Displacement 0.020514 0.001200 NO Predicted change in Energy=-1.933390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035824 1.723068 0.000000 2 1 0 -0.516165 2.644919 0.000000 3 6 0 0.352249 1.133956 1.204660 4 1 0 0.057080 1.538549 2.152560 5 1 0 0.864754 0.203143 1.211105 6 6 0 0.352249 1.133956 -1.204660 7 1 0 0.864754 0.203143 -1.211105 8 1 0 0.057080 1.538549 -2.152560 9 6 0 -0.035824 -1.723068 0.000000 10 1 0 0.516165 -2.644919 0.000000 11 6 0 -0.352249 -1.133956 1.204660 12 1 0 -0.057080 -1.538549 2.152560 13 1 0 -0.864754 -0.203143 1.211105 14 6 0 -0.352249 -1.133956 -1.204660 15 1 0 -0.864754 -0.203143 -1.211105 16 1 0 -0.057080 -1.538549 -2.152560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074477 0.000000 3 C 1.377818 2.118574 0.000000 4 H 2.160558 2.487203 1.072070 0.000000 5 H 2.112835 3.055484 1.062599 1.822631 0.000000 6 C 1.377818 2.118574 2.409320 3.394370 2.639128 7 H 2.112835 3.055484 2.639128 3.708084 2.422210 8 H 2.160558 2.487203 3.394370 4.305119 3.708084 9 C 3.446880 4.394318 3.124803 3.909001 2.447060 10 H 4.394318 5.389627 3.969631 4.727121 3.114441 11 C 3.124803 3.969631 2.374815 2.865022 1.808030 12 H 3.909001 4.727121 2.865022 3.079216 2.183943 13 H 2.447060 3.114441 1.808030 2.183943 1.776589 14 C 3.124803 3.969631 3.382982 4.310541 3.017425 15 H 2.447060 3.114441 3.017425 3.898399 3.003893 16 H 3.909001 4.727121 4.310541 5.292979 3.898399 6 7 8 9 10 6 C 0.000000 7 H 1.062599 0.000000 8 H 1.072070 1.822631 0.000000 9 C 3.124803 2.447060 3.909001 0.000000 10 H 3.969631 3.114441 4.727121 1.074477 0.000000 11 C 3.382982 3.017425 4.310541 1.377818 2.118574 12 H 4.310541 3.898399 5.292979 2.160558 2.487203 13 H 3.017425 3.003893 3.898399 2.112835 3.055484 14 C 2.374815 1.808030 2.865022 1.377818 2.118574 15 H 1.808030 1.776589 2.183943 2.112835 3.055484 16 H 2.865022 2.183943 3.079216 2.160558 2.487203 11 12 13 14 15 11 C 0.000000 12 H 1.072070 0.000000 13 H 1.062599 1.822631 0.000000 14 C 2.409320 3.394370 2.639128 0.000000 15 H 2.639128 3.708084 2.422210 1.062599 0.000000 16 H 3.394370 4.305119 3.708084 1.072070 1.822631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846890 1.501007 0.000000 2 1 0 0.796815 2.574317 0.000000 3 6 0 0.846890 0.832294 1.204660 4 1 0 0.778305 1.328395 2.152560 5 1 0 0.857941 -0.230228 1.211105 6 6 0 0.846890 0.832294 -1.204660 7 1 0 0.857941 -0.230228 -1.211105 8 1 0 0.778305 1.328395 -2.152560 9 6 0 -0.846890 -1.501007 0.000000 10 1 0 -0.796815 -2.574317 0.000000 11 6 0 -0.846890 -0.832294 1.204660 12 1 0 -0.778305 -1.328395 2.152560 13 1 0 -0.857941 0.230228 1.211105 14 6 0 -0.846890 -0.832294 -1.204660 15 1 0 -0.857941 0.230228 -1.211105 16 1 0 -0.778305 -1.328395 -2.152560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9841218 3.0382792 1.9940824 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3693714433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 0.008176 Ang= 0.94 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.474576821 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0001 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 0.001281775 -0.000513303 0.000000000 2 1 -0.002224003 -0.000975413 0.000000000 3 6 0.017753755 0.015080860 -0.004373888 4 1 -0.002083327 -0.000061778 -0.000740019 5 1 0.039095019 0.020214365 0.005306772 6 6 0.017753755 0.015080860 0.004373888 7 1 0.039095019 0.020214365 -0.005306772 8 1 -0.002083327 -0.000061778 0.000740019 9 6 -0.001281775 0.000513303 0.000000000 10 1 0.002224003 0.000975413 0.000000000 11 6 -0.017753755 -0.015080860 -0.004373888 12 1 0.002083327 0.000061778 -0.000740019 13 1 -0.039095019 -0.020214365 0.005306772 14 6 -0.017753755 -0.015080860 0.004373888 15 1 -0.039095019 -0.020214365 -0.005306772 16 1 0.002083327 0.000061778 0.000740019 ------------------------------------------------------------------- Cartesian Forces: Max 0.039095019 RMS 0.014536608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030950224 RMS 0.006443624 Search for a saddle point. Step number 10 out of a maximum of 100 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 --- -0.18015 0.00743 0.00836 0.00841 0.00876 Eigenvalues --- 0.01142 0.01805 0.02127 0.02517 0.02732 Eigenvalues --- 0.02817 0.02996 0.03782 0.04006 0.04496 Eigenvalues --- 0.05474 0.06551 0.07587 0.07969 0.08166 Eigenvalues --- 0.08653 0.08900 0.09318 0.09920 0.12582 Eigenvalues --- 0.12889 0.18644 0.18653 0.20447 0.22907 Eigenvalues --- 0.25455 0.32079 0.34372 0.34686 0.40153 Eigenvalues --- 0.40380 0.40505 0.40515 0.40526 0.40615 Eigenvalues --- 0.40738 0.45391 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.32691 -0.32691 0.31635 0.31635 0.24240 R2 R15 R3 A25 A9 1 0.24240 -0.23893 -0.23893 -0.14714 -0.14714 RFO step: Lambda0=4.112067210D-06 Lambda=-4.44012200D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.02106534 RMS(Int)= 0.00029526 Iteration 2 RMS(Cart)= 0.00033931 RMS(Int)= 0.00011200 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011200 ClnCor: largest displacement from symmetrization is 1.69D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 0.00031 0.00000 0.00058 0.00058 2.03105 R2 2.60370 -0.00031 0.00000 -0.00059 -0.00151 2.60219 R3 2.60370 0.00023 0.00000 0.00094 -0.00151 2.60219 R4 2.02592 -0.00010 0.00000 0.00000 0.00000 2.02592 R5 2.00802 -0.00013 0.00000 -0.00169 -0.00176 2.00626 R6 3.41668 0.02185 0.00000 0.11301 0.11289 3.52957 R7 3.41668 0.02185 0.00000 0.11301 0.11289 3.52957 R8 3.35727 0.02248 0.00000 0.15294 0.15319 3.51046 R9 2.00802 0.00346 0.00000 -0.00035 -0.00176 2.00626 R10 2.02592 -0.00010 0.00000 -0.00009 0.00000 2.02592 R11 3.41668 0.03095 0.00000 0.12342 0.11289 3.52957 R12 3.41668 0.03095 0.00000 0.12342 0.11289 3.52957 R13 2.03047 0.00031 0.00000 0.00058 0.00058 2.03105 R14 2.60370 -0.00031 0.00000 -0.00059 -0.00151 2.60219 R15 2.60370 0.00023 0.00000 0.00094 -0.00151 2.60219 R16 2.02592 -0.00010 0.00000 0.00000 0.00000 2.02592 R17 2.00802 -0.00013 0.00000 -0.00169 -0.00176 2.00626 R18 2.00802 0.00346 0.00000 -0.00035 -0.00176 2.00626 R19 2.02592 -0.00010 0.00000 -0.00009 0.00000 2.02592 A1 2.07695 -0.00062 0.00000 -0.00353 -0.00445 2.07249 A2 2.07695 -0.00057 0.00000 -0.00319 -0.00445 2.07249 A3 2.12808 0.00118 0.00000 0.00666 0.00882 2.13690 A4 2.15132 -0.00023 0.00000 -0.00503 -0.00527 2.14606 A5 2.08359 0.00038 0.00000 0.00550 0.00579 2.08938 A6 1.73628 -0.00009 0.00000 -0.00556 -0.00556 1.73072 A7 2.04656 -0.00017 0.00000 0.00012 0.00001 2.04657 A8 1.66154 -0.00235 0.00000 -0.01308 -0.01306 1.64848 A9 1.89985 -0.00235 0.00000 -0.03130 -0.03127 1.86858 A10 2.08359 0.00037 0.00000 0.00479 0.00579 2.08938 A11 2.15132 -0.00075 0.00000 -0.00650 -0.00527 2.14606 A12 1.73628 -0.00290 0.00000 -0.00949 -0.00556 1.73072 A13 2.04656 0.00048 0.00000 0.00266 0.00001 2.04657 A14 1.24170 0.00818 0.00000 0.04236 0.03099 1.27269 A15 1.66154 -0.00281 0.00000 -0.01352 -0.01306 1.64848 A16 1.89985 -0.00819 0.00000 -0.04246 -0.03127 1.86858 A17 2.07695 -0.00062 0.00000 -0.00353 -0.00445 2.07249 A18 2.07695 -0.00057 0.00000 -0.00319 -0.00445 2.07249 A19 2.12808 0.00118 0.00000 0.00666 0.00882 2.13690 A20 1.73628 -0.00009 0.00000 -0.00556 -0.00556 1.73072 A21 1.66154 -0.00235 0.00000 -0.01308 -0.01306 1.64848 A22 2.15132 -0.00023 0.00000 -0.00503 -0.00527 2.14606 A23 2.08359 0.00038 0.00000 0.00550 0.00579 2.08938 A24 2.04656 -0.00017 0.00000 0.00012 0.00001 2.04657 A25 1.89985 -0.00235 0.00000 -0.03130 -0.03127 1.86858 A26 1.73628 -0.00290 0.00000 -0.00949 -0.00556 1.73072 A27 1.24170 0.00818 0.00000 0.04236 0.03099 1.27269 A28 1.66154 -0.00281 0.00000 -0.01352 -0.01306 1.64848 A29 2.08359 0.00037 0.00000 0.00479 0.00579 2.08938 A30 2.15132 -0.00075 0.00000 -0.00650 -0.00527 2.14606 A31 2.04656 0.00048 0.00000 0.00266 0.00001 2.04657 A32 1.89985 -0.00819 0.00000 -0.04246 -0.03127 1.86858 D1 0.02327 0.00016 0.00000 -0.00058 -0.00062 0.02265 D2 3.10022 -0.00026 0.00000 0.01048 0.01045 3.11067 D3 1.81529 -0.00288 0.00000 -0.02232 -0.02224 1.79305 D4 -3.06501 0.00042 0.00000 0.00079 0.00143 -3.06358 D5 0.01193 0.00001 0.00000 0.01185 0.01250 0.02444 D6 -1.27299 -0.00262 0.00000 -0.02095 -0.02019 -1.29318 D7 -3.10022 -0.00287 0.00000 -0.01740 -0.01045 -3.11067 D8 -0.02327 -0.00081 0.00000 0.00061 0.00062 -0.02265 D9 -1.81529 0.00496 0.00000 0.02615 0.02224 -1.79305 D10 -0.01193 -0.00314 0.00000 -0.01877 -0.01250 -0.02444 D11 3.06501 -0.00108 0.00000 -0.00077 -0.00143 3.06358 D12 1.27299 0.00469 0.00000 0.02477 0.02019 1.29318 D13 -1.57075 0.00049 0.00000 0.00319 0.00294 -1.56781 D14 1.51004 0.00009 0.00000 0.01339 0.01318 1.52321 D15 2.04565 -0.00228 0.00000 -0.01336 -0.01337 2.03228 D16 -2.05589 -0.00317 0.00000 -0.02336 -0.02341 -2.07930 D17 2.04565 -0.00228 0.00000 -0.01336 -0.01337 2.03228 D18 -2.05589 -0.00317 0.00000 -0.02336 -0.02341 -2.07930 D19 1.57075 0.00027 0.00000 0.00237 -0.00294 1.56781 D20 -1.51004 -0.00162 0.00000 -0.01422 -0.01318 -1.52321 D21 -0.00753 -0.00073 0.00000 -0.00840 -0.01192 -0.01945 D22 -2.04565 0.00001 0.00000 0.00654 0.01337 -2.03228 D23 0.01282 0.00133 0.00000 0.01476 0.02141 0.03423 D24 2.05589 0.00220 0.00000 0.01907 0.02341 2.07930 D25 -2.04565 0.00001 0.00000 0.00654 0.01337 -2.03228 D26 0.01282 0.00133 0.00000 0.01476 0.02141 0.03423 D27 2.05589 0.00220 0.00000 0.01907 0.02341 2.07930 D28 1.81529 -0.00288 0.00000 -0.02232 -0.02224 1.79305 D29 0.02327 0.00016 0.00000 -0.00058 -0.00062 0.02265 D30 3.10022 -0.00026 0.00000 0.01048 0.01045 3.11067 D31 -1.27299 -0.00262 0.00000 -0.02095 -0.02019 -1.29318 D32 -3.06501 0.00042 0.00000 0.00079 0.00143 -3.06358 D33 0.01193 0.00001 0.00000 0.01185 0.01250 0.02444 D34 -1.81529 0.00496 0.00000 0.02615 0.02224 -1.79305 D35 -3.10022 -0.00287 0.00000 -0.01740 -0.01045 -3.11067 D36 -0.02327 -0.00081 0.00000 0.00061 0.00062 -0.02265 D37 1.27299 0.00469 0.00000 0.02477 0.02019 1.29318 D38 -0.01193 -0.00314 0.00000 -0.01877 -0.01250 -0.02444 D39 3.06501 -0.00108 0.00000 -0.00077 -0.00143 3.06358 D40 -1.57075 0.00049 0.00000 0.00319 0.00294 -1.56781 D41 1.51004 0.00009 0.00000 0.01339 0.01318 1.52321 D42 -0.00753 -0.00073 0.00000 -0.00840 -0.01192 -0.01945 D43 1.57075 0.00027 0.00000 0.00237 -0.00294 1.56781 D44 -1.51004 -0.00162 0.00000 -0.01422 -0.01318 -1.52321 Item Value Threshold Converged? Maximum Force 0.030950 0.000450 NO RMS Force 0.006444 0.000300 NO Maximum Displacement 0.067296 0.001800 NO RMS Displacement 0.020011 0.001200 NO Predicted change in Energy=-1.627765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043656 1.724747 0.000000 2 1 0 -0.523040 2.637992 0.000000 3 6 0 0.365496 1.145091 1.206896 4 1 0 0.058990 1.552712 2.149886 5 1 0 0.900366 0.228169 1.224264 6 6 0 0.365496 1.145091 -1.206896 7 1 0 0.900366 0.228169 -1.224264 8 1 0 0.058990 1.552712 -2.149886 9 6 0 -0.043656 -1.724747 0.000000 10 1 0 0.523040 -2.637992 0.000000 11 6 0 -0.365496 -1.145091 1.206896 12 1 0 -0.058990 -1.552712 2.149886 13 1 0 -0.900366 -0.228169 1.224264 14 6 0 -0.365496 -1.145091 -1.206896 15 1 0 -0.900366 -0.228169 -1.224264 16 1 0 -0.058990 -1.552712 -2.149886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 C 1.377019 2.115384 0.000000 4 H 2.156813 2.477620 1.072068 0.000000 5 H 2.114833 3.054857 1.061665 1.821841 0.000000 6 C 1.377019 2.115384 2.413792 3.395304 2.652805 7 H 2.114833 3.054857 2.652805 3.721185 2.448529 8 H 2.156813 2.477620 3.395304 4.299772 3.721185 9 C 3.450599 4.388998 3.140060 3.921006 2.490760 10 H 4.388998 5.378689 3.974058 4.732796 3.139439 11 C 3.140060 3.974058 2.404014 2.889215 1.867767 12 H 3.921006 4.732796 2.889215 3.107665 2.224562 13 H 2.490760 3.139439 1.867767 2.224562 1.857654 14 C 3.140060 3.974058 3.406711 4.327392 3.065745 15 H 2.490760 3.139439 3.065745 3.934055 3.073462 16 H 3.921006 4.732796 4.327392 5.305245 3.934055 6 7 8 9 10 6 C 0.000000 7 H 1.061665 0.000000 8 H 1.072068 1.821841 0.000000 9 C 3.140060 2.490760 3.921006 0.000000 10 H 3.974058 3.139439 4.732796 1.074784 0.000000 11 C 3.406711 3.065745 4.327392 1.377019 2.115384 12 H 4.327392 3.934055 5.305245 2.156813 2.477620 13 H 3.065745 3.073462 3.934055 2.114833 3.054857 14 C 2.404014 1.867767 2.889215 1.377019 2.115384 15 H 1.867767 1.857654 2.224562 2.114833 3.054857 16 H 2.889215 2.224562 3.107665 2.156813 2.477620 11 12 13 14 15 11 C 0.000000 12 H 1.072068 0.000000 13 H 1.061665 1.821841 0.000000 14 C 2.413792 3.395304 2.652805 0.000000 15 H 2.652805 3.721185 2.448529 1.061665 0.000000 16 H 3.395304 4.299772 3.721185 1.072068 1.821841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875399 1.486720 0.000000 2 1 0 0.823257 2.560239 0.000000 3 6 0 0.875399 0.823710 1.206896 4 1 0 0.805295 1.328870 2.149886 5 1 0 0.897930 -0.237574 1.224264 6 6 0 0.875399 0.823710 -1.206896 7 1 0 0.897930 -0.237574 -1.224264 8 1 0 0.805295 1.328870 -2.149886 9 6 0 -0.875399 -1.486720 0.000000 10 1 0 -0.823257 -2.560239 0.000000 11 6 0 -0.875399 -0.823710 1.206896 12 1 0 -0.805295 -1.328870 2.149886 13 1 0 -0.897930 0.237574 1.224264 14 6 0 -0.875399 -0.823710 -1.206896 15 1 0 -0.897930 0.237574 -1.224264 16 1 0 -0.805295 -1.328870 -2.149886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9476258 2.9978479 1.9770859 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4601678701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.80D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 0.008693 Ang= 1.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.491082164 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0004 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 0.000458975 0.000019661 0.000000000 2 1 -0.002025189 -0.000898412 0.000000000 3 6 0.014152945 0.009789912 -0.003890546 4 1 -0.001635254 0.000154323 -0.000654568 5 1 0.034112510 0.017051607 0.004628962 6 6 0.014152945 0.009789912 0.003890546 7 1 0.034112510 0.017051607 -0.004628962 8 1 -0.001635254 0.000154323 0.000654568 9 6 -0.000458975 -0.000019661 0.000000000 10 1 0.002025189 0.000898412 0.000000000 11 6 -0.014152945 -0.009789912 -0.003890546 12 1 0.001635254 -0.000154323 -0.000654568 13 1 -0.034112510 -0.017051607 0.004628962 14 6 -0.014152945 -0.009789912 0.003890546 15 1 -0.034112510 -0.017051607 -0.004628962 16 1 0.001635254 -0.000154323 0.000654568 ------------------------------------------------------------------- Cartesian Forces: Max 0.034112510 RMS 0.012222993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025230302 RMS 0.005404265 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17984 0.00743 0.00827 0.00841 0.00876 Eigenvalues --- 0.01123 0.01804 0.02119 0.02505 0.02718 Eigenvalues --- 0.02813 0.02958 0.03377 0.03776 0.04488 Eigenvalues --- 0.05470 0.06540 0.07579 0.07927 0.08161 Eigenvalues --- 0.08650 0.08931 0.09224 0.09906 0.12581 Eigenvalues --- 0.12884 0.18602 0.18612 0.20336 0.22770 Eigenvalues --- 0.25442 0.32070 0.34370 0.34658 0.40150 Eigenvalues --- 0.40380 0.40505 0.40513 0.40526 0.40610 Eigenvalues --- 0.40738 0.45333 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 0.32499 0.32499 -0.31505 -0.31505 -0.24318 R2 R15 R3 A25 A9 1 -0.24318 0.23966 0.23966 0.14642 0.14642 RFO step: Lambda0=5.641148243D-06 Lambda=-3.81313304D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.02103080 RMS(Int)= 0.00034496 Iteration 2 RMS(Cart)= 0.00042064 RMS(Int)= 0.00011921 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011921 ClnCor: largest displacement from symmetrization is 1.55D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00030 0.00000 0.00051 0.00051 2.03156 R2 2.60219 -0.00016 0.00000 -0.00036 -0.00116 2.60103 R3 2.60219 0.00030 0.00000 0.00124 -0.00116 2.60103 R4 2.02592 -0.00005 0.00000 0.00000 0.00000 2.02591 R5 2.00626 -0.00057 0.00000 -0.00184 -0.00189 2.00437 R6 3.52957 0.01706 0.00000 0.10580 0.10573 3.63530 R7 3.52957 0.01706 0.00000 0.10580 0.10573 3.63530 R8 3.51046 0.01992 0.00000 0.16311 0.16323 3.67369 R9 2.00626 0.00266 0.00000 -0.00019 -0.00189 2.00437 R10 2.02592 -0.00005 0.00000 -0.00010 0.00000 2.02591 R11 3.52957 0.02523 0.00000 0.11518 0.10573 3.63530 R12 3.52957 0.02523 0.00000 0.11518 0.10573 3.63530 R13 2.03105 0.00030 0.00000 0.00051 0.00051 2.03156 R14 2.60219 -0.00016 0.00000 -0.00036 -0.00116 2.60103 R15 2.60219 0.00030 0.00000 0.00124 -0.00116 2.60103 R16 2.02592 -0.00005 0.00000 0.00000 0.00000 2.02591 R17 2.00626 -0.00057 0.00000 -0.00184 -0.00189 2.00437 R18 2.00626 0.00266 0.00000 -0.00019 -0.00189 2.00437 R19 2.02592 -0.00005 0.00000 -0.00010 0.00000 2.02591 A1 2.07249 -0.00043 0.00000 -0.00332 -0.00420 2.06830 A2 2.07249 -0.00038 0.00000 -0.00303 -0.00420 2.06830 A3 2.13690 0.00081 0.00000 0.00627 0.00829 2.14520 A4 2.14606 -0.00037 0.00000 -0.00515 -0.00539 2.14067 A5 2.08938 0.00047 0.00000 0.00617 0.00642 2.09580 A6 1.73072 -0.00038 0.00000 -0.00762 -0.00764 1.72309 A7 2.04657 -0.00010 0.00000 -0.00030 -0.00042 2.04616 A8 1.64848 -0.00220 0.00000 -0.01421 -0.01422 1.63426 A9 1.86858 -0.00304 0.00000 -0.03929 -0.03930 1.82928 A10 2.08938 0.00044 0.00000 0.00538 0.00642 2.09580 A11 2.14606 -0.00081 0.00000 -0.00642 -0.00539 2.14067 A12 1.73072 -0.00281 0.00000 -0.01125 -0.00764 1.72309 A13 2.04657 0.00047 0.00000 0.00204 -0.00042 2.04616 A14 1.27269 0.00789 0.00000 0.04899 0.03878 1.31147 A15 1.64848 -0.00255 0.00000 -0.01453 -0.01422 1.63426 A16 1.86858 -0.00791 0.00000 -0.04927 -0.03930 1.82928 A17 2.07249 -0.00043 0.00000 -0.00332 -0.00420 2.06830 A18 2.07249 -0.00038 0.00000 -0.00303 -0.00420 2.06830 A19 2.13690 0.00081 0.00000 0.00627 0.00829 2.14520 A20 1.73072 -0.00038 0.00000 -0.00762 -0.00764 1.72309 A21 1.64848 -0.00220 0.00000 -0.01421 -0.01422 1.63426 A22 2.14606 -0.00037 0.00000 -0.00515 -0.00539 2.14067 A23 2.08938 0.00047 0.00000 0.00617 0.00642 2.09580 A24 2.04657 -0.00010 0.00000 -0.00030 -0.00042 2.04616 A25 1.86858 -0.00304 0.00000 -0.03929 -0.03930 1.82928 A26 1.73072 -0.00281 0.00000 -0.01125 -0.00764 1.72309 A27 1.27269 0.00789 0.00000 0.04899 0.03878 1.31147 A28 1.64848 -0.00255 0.00000 -0.01453 -0.01422 1.63426 A29 2.08938 0.00044 0.00000 0.00538 0.00642 2.09580 A30 2.14606 -0.00081 0.00000 -0.00642 -0.00539 2.14067 A31 2.04657 0.00047 0.00000 0.00204 -0.00042 2.04616 A32 1.86858 -0.00791 0.00000 -0.04927 -0.03930 1.82928 D1 0.02265 0.00006 0.00000 -0.00261 -0.00265 0.02000 D2 3.11067 0.00024 0.00000 0.01386 0.01387 3.12454 D3 1.79305 -0.00302 0.00000 -0.02687 -0.02680 1.76625 D4 -3.06358 0.00012 0.00000 -0.00084 -0.00031 -3.06389 D5 0.02444 0.00030 0.00000 0.01563 0.01622 0.04066 D6 -1.29318 -0.00296 0.00000 -0.02510 -0.02446 -1.31763 D7 -3.11067 -0.00287 0.00000 -0.02004 -0.01387 -3.12454 D8 -0.02265 -0.00063 0.00000 0.00275 0.00265 -0.02000 D9 -1.79305 0.00468 0.00000 0.03031 0.02680 -1.76625 D10 -0.02444 -0.00293 0.00000 -0.02182 -0.01622 -0.04066 D11 3.06358 -0.00070 0.00000 0.00097 0.00031 3.06389 D12 1.29318 0.00462 0.00000 0.02853 0.02446 1.31763 D13 -1.56781 0.00016 0.00000 0.00057 0.00025 -1.56756 D14 1.52321 0.00032 0.00000 0.01595 0.01573 1.53894 D15 2.03228 -0.00176 0.00000 -0.01248 -0.01252 2.01976 D16 -2.07930 -0.00276 0.00000 -0.02289 -0.02293 -2.10223 D17 2.03228 -0.00176 0.00000 -0.01248 -0.01252 2.01976 D18 -2.07930 -0.00276 0.00000 -0.02289 -0.02293 -2.10223 D19 1.56781 0.00045 0.00000 0.00453 -0.00025 1.56756 D20 -1.52321 -0.00163 0.00000 -0.01672 -0.01573 -1.53894 D21 -0.01945 -0.00054 0.00000 -0.00820 -0.01150 -0.03095 D22 -2.03228 -0.00018 0.00000 0.00612 0.01252 -2.01976 D23 0.03423 0.00116 0.00000 0.01555 0.02192 0.05615 D24 2.07930 0.00187 0.00000 0.01868 0.02293 2.10223 D25 -2.03228 -0.00018 0.00000 0.00612 0.01252 -2.01976 D26 0.03423 0.00116 0.00000 0.01555 0.02192 0.05615 D27 2.07930 0.00187 0.00000 0.01868 0.02293 2.10223 D28 1.79305 -0.00302 0.00000 -0.02687 -0.02680 1.76625 D29 0.02265 0.00006 0.00000 -0.00261 -0.00265 0.02000 D30 3.11067 0.00024 0.00000 0.01386 0.01387 3.12454 D31 -1.29318 -0.00296 0.00000 -0.02510 -0.02446 -1.31763 D32 -3.06358 0.00012 0.00000 -0.00084 -0.00031 -3.06389 D33 0.02444 0.00030 0.00000 0.01563 0.01622 0.04066 D34 -1.79305 0.00468 0.00000 0.03031 0.02680 -1.76625 D35 -3.11067 -0.00287 0.00000 -0.02004 -0.01387 -3.12454 D36 -0.02265 -0.00063 0.00000 0.00275 0.00265 -0.02000 D37 1.29318 0.00462 0.00000 0.02853 0.02446 1.31763 D38 -0.02444 -0.00293 0.00000 -0.02182 -0.01622 -0.04066 D39 3.06358 -0.00070 0.00000 0.00097 0.00031 3.06389 D40 -1.56781 0.00016 0.00000 0.00057 0.00025 -1.56756 D41 1.52321 0.00032 0.00000 0.01595 0.01573 1.53894 D42 -0.01945 -0.00054 0.00000 -0.00820 -0.01150 -0.03095 D43 1.56781 0.00045 0.00000 0.00453 -0.00025 1.56756 D44 -1.52321 -0.00163 0.00000 -0.01672 -0.01573 -1.53894 Item Value Threshold Converged? Maximum Force 0.025230 0.000450 NO RMS Force 0.005404 0.000300 NO Maximum Displacement 0.073220 0.001800 NO RMS Displacement 0.019978 0.001200 NO Predicted change in Energy=-1.393426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050463 1.720767 0.000000 2 1 0 -0.532136 2.624271 0.000000 3 6 0 0.378416 1.150657 1.209095 4 1 0 0.061308 1.561386 2.147216 5 1 0 0.939112 0.250765 1.237881 6 6 0 0.378416 1.150657 -1.209095 7 1 0 0.939112 0.250765 -1.237881 8 1 0 0.061308 1.561386 -2.147216 9 6 0 -0.050463 -1.720767 0.000000 10 1 0 0.532136 -2.624271 0.000000 11 6 0 -0.378416 -1.150657 1.209095 12 1 0 -0.061308 -1.561386 2.147216 13 1 0 -0.939112 -0.250765 1.237881 14 6 0 -0.378416 -1.150657 -1.209095 15 1 0 -0.939112 -0.250765 -1.237881 16 1 0 -0.061308 -1.561386 -2.147216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075054 0.000000 3 C 1.376405 2.112476 0.000000 4 H 2.153150 2.468286 1.072066 0.000000 5 H 2.117299 3.054579 1.060668 1.820757 0.000000 6 C 1.376405 2.112476 2.418191 3.396186 2.666812 7 H 2.117299 3.054579 2.666812 3.734589 2.475763 8 H 2.153150 2.468286 3.396186 4.294432 3.734589 9 C 3.443013 4.371654 3.144984 3.923717 2.529535 10 H 4.371654 5.355359 3.966816 4.727784 3.156551 11 C 3.144984 3.966816 2.422570 2.903206 1.923719 12 H 3.923717 4.727784 2.903206 3.125178 2.260889 13 H 2.529535 3.156551 1.923719 2.260889 1.944032 14 C 3.144984 3.966816 3.422936 4.337437 3.112485 15 H 2.529535 3.156551 3.112485 3.967822 3.147803 16 H 3.923717 4.727784 4.337437 5.311204 3.967822 6 7 8 9 10 6 C 0.000000 7 H 1.060668 0.000000 8 H 1.072066 1.820757 0.000000 9 C 3.144984 2.529535 3.923717 0.000000 10 H 3.966816 3.156551 4.727784 1.075054 0.000000 11 C 3.422936 3.112485 4.337437 1.376405 2.112476 12 H 4.337437 3.967822 5.311204 2.153150 2.468286 13 H 3.112485 3.147803 3.967822 2.117299 3.054579 14 C 2.422570 1.923719 2.903206 1.376405 2.112476 15 H 1.923719 1.944032 2.260889 2.117299 3.054579 16 H 2.903206 2.260889 3.125178 2.153150 2.468286 11 12 13 14 15 11 C 0.000000 12 H 1.072066 0.000000 13 H 1.060668 1.820757 0.000000 14 C 2.418191 3.396186 2.666812 0.000000 15 H 2.666812 3.734589 2.475763 1.060668 0.000000 16 H 3.396186 4.294432 3.734589 1.072066 1.820757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901770 1.466423 0.000000 2 1 0 0.847281 2.540095 0.000000 3 6 0 0.901770 0.808716 1.209095 4 1 0 0.831698 1.322862 2.147216 5 1 0 0.939075 -0.250904 1.237881 6 6 0 0.901770 0.808716 -1.209095 7 1 0 0.939075 -0.250904 -1.237881 8 1 0 0.831698 1.322862 -2.147216 9 6 0 -0.901770 -1.466423 0.000000 10 1 0 -0.847281 -2.540095 0.000000 11 6 0 -0.901770 -0.808716 1.209095 12 1 0 -0.831698 -1.322862 2.147216 13 1 0 -0.939075 0.250904 1.237881 14 6 0 -0.901770 -0.808716 -1.209095 15 1 0 -0.939075 0.250904 -1.237881 16 1 0 -0.831698 -1.322862 -2.147216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9094436 2.9788403 1.9696182 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8333868992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.86D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000000 0.000000 0.009383 Ang= 1.08 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.505222477 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0007 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 0.000021101 0.000421095 0.000000000 2 1 -0.001952344 -0.000896778 0.000000000 3 6 0.011173404 0.005492907 -0.003450958 4 1 -0.001254655 0.000283422 -0.000554510 5 1 0.030214368 0.014466504 0.003979950 6 6 0.011173404 0.005492907 0.003450958 7 1 0.030214368 0.014466504 -0.003979950 8 1 -0.001254655 0.000283422 0.000554510 9 6 -0.000021101 -0.000421095 0.000000000 10 1 0.001952344 0.000896778 0.000000000 11 6 -0.011173404 -0.005492907 -0.003450958 12 1 0.001254655 -0.000283422 -0.000554510 13 1 -0.030214368 -0.014466504 0.003979950 14 6 -0.011173404 -0.005492907 0.003450958 15 1 -0.030214368 -0.014466504 -0.003979950 16 1 0.001254655 -0.000283422 0.000554510 ------------------------------------------------------------------- Cartesian Forces: Max 0.030214368 RMS 0.010445544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020632362 RMS 0.004616801 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17953 0.00742 0.00782 0.00841 0.00876 Eigenvalues --- 0.01098 0.01804 0.02101 0.02452 0.02673 Eigenvalues --- 0.02733 0.02807 0.03090 0.03767 0.04474 Eigenvalues --- 0.05464 0.06524 0.07567 0.07890 0.08152 Eigenvalues --- 0.08643 0.08955 0.09135 0.09881 0.12578 Eigenvalues --- 0.12879 0.18540 0.18576 0.20209 0.22615 Eigenvalues --- 0.25424 0.32061 0.34366 0.34612 0.40145 Eigenvalues --- 0.40379 0.40505 0.40509 0.40526 0.40605 Eigenvalues --- 0.40738 0.45275 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 0.32275 0.32275 -0.31383 -0.31383 -0.24383 R2 R15 R3 A25 A9 1 -0.24383 0.24030 0.24030 0.14559 0.14559 RFO step: Lambda0=7.339770789D-06 Lambda=-3.39785282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02178209 RMS(Int)= 0.00040169 Iteration 2 RMS(Cart)= 0.00050950 RMS(Int)= 0.00012924 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012924 ClnCor: largest displacement from symmetrization is 1.41D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 0.00030 0.00000 0.00046 0.00046 2.03202 R2 2.60103 -0.00008 0.00000 -0.00025 -0.00089 2.60013 R3 2.60103 0.00030 0.00000 0.00145 -0.00089 2.60013 R4 2.02591 -0.00001 0.00000 0.00000 0.00000 2.02591 R5 2.00437 -0.00093 0.00000 -0.00213 -0.00214 2.00223 R6 3.63530 0.01322 0.00000 0.09710 0.09709 3.73240 R7 3.63530 0.01322 0.00000 0.09710 0.09709 3.73240 R8 3.67369 0.01790 0.00000 0.17193 0.17190 3.84559 R9 2.00437 0.00209 0.00000 -0.00013 -0.00214 2.00223 R10 2.02591 -0.00001 0.00000 -0.00009 0.00000 2.02591 R11 3.63530 0.02063 0.00000 0.10555 0.09709 3.73240 R12 3.63530 0.02063 0.00000 0.10555 0.09709 3.73240 R13 2.03156 0.00030 0.00000 0.00046 0.00046 2.03202 R14 2.60103 -0.00008 0.00000 -0.00025 -0.00089 2.60013 R15 2.60103 0.00030 0.00000 0.00145 -0.00089 2.60013 R16 2.02591 -0.00001 0.00000 0.00000 0.00000 2.02591 R17 2.00437 -0.00093 0.00000 -0.00213 -0.00214 2.00223 R18 2.00437 0.00209 0.00000 -0.00013 -0.00214 2.00223 R19 2.02591 -0.00001 0.00000 -0.00009 0.00000 2.02591 A1 2.06830 -0.00029 0.00000 -0.00304 -0.00389 2.06441 A2 2.06830 -0.00025 0.00000 -0.00281 -0.00389 2.06441 A3 2.14520 0.00055 0.00000 0.00573 0.00763 2.15283 A4 2.14067 -0.00043 0.00000 -0.00495 -0.00520 2.13547 A5 2.09580 0.00051 0.00000 0.00628 0.00647 2.10226 A6 1.72309 -0.00064 0.00000 -0.01005 -0.01009 1.71299 A7 2.04616 -0.00006 0.00000 -0.00067 -0.00080 2.04536 A8 1.63426 -0.00213 0.00000 -0.01562 -0.01566 1.61860 A9 1.82928 -0.00368 0.00000 -0.04759 -0.04763 1.78165 A10 2.09580 0.00045 0.00000 0.00561 0.00647 2.10226 A11 2.14067 -0.00081 0.00000 -0.00608 -0.00520 2.13547 A12 1.72309 -0.00277 0.00000 -0.01335 -0.01009 1.71299 A13 2.04616 0.00043 0.00000 0.00131 -0.00080 2.04536 A14 1.31147 0.00771 0.00000 0.05606 0.04690 1.35837 A15 1.63426 -0.00237 0.00000 -0.01592 -0.01566 1.61860 A16 1.82928 -0.00774 0.00000 -0.05652 -0.04763 1.78165 A17 2.06830 -0.00029 0.00000 -0.00304 -0.00389 2.06441 A18 2.06830 -0.00025 0.00000 -0.00281 -0.00389 2.06441 A19 2.14520 0.00055 0.00000 0.00573 0.00763 2.15283 A20 1.72309 -0.00064 0.00000 -0.01005 -0.01009 1.71299 A21 1.63426 -0.00213 0.00000 -0.01562 -0.01566 1.61860 A22 2.14067 -0.00043 0.00000 -0.00495 -0.00520 2.13547 A23 2.09580 0.00051 0.00000 0.00628 0.00647 2.10226 A24 2.04616 -0.00006 0.00000 -0.00067 -0.00080 2.04536 A25 1.82928 -0.00368 0.00000 -0.04759 -0.04763 1.78165 A26 1.72309 -0.00277 0.00000 -0.01335 -0.01009 1.71299 A27 1.31147 0.00771 0.00000 0.05606 0.04690 1.35837 A28 1.63426 -0.00237 0.00000 -0.01592 -0.01566 1.61860 A29 2.09580 0.00045 0.00000 0.00561 0.00647 2.10226 A30 2.14067 -0.00081 0.00000 -0.00608 -0.00520 2.13547 A31 2.04616 0.00043 0.00000 0.00131 -0.00080 2.04536 A32 1.82928 -0.00774 0.00000 -0.05652 -0.04763 1.78165 D1 0.02000 -0.00005 0.00000 -0.00481 -0.00486 0.01513 D2 3.12454 0.00065 0.00000 0.01690 0.01695 3.14149 D3 1.76625 -0.00319 0.00000 -0.03198 -0.03193 1.73432 D4 -3.06389 -0.00013 0.00000 -0.00225 -0.00182 -3.06571 D5 0.04066 0.00058 0.00000 0.01946 0.01999 0.06065 D6 -1.31763 -0.00326 0.00000 -0.02942 -0.02889 -1.34653 D7 -3.12454 -0.00286 0.00000 -0.02239 -0.01695 -3.14149 D8 -0.02000 -0.00046 0.00000 0.00506 0.00486 -0.01513 D9 -1.76625 0.00452 0.00000 0.03514 0.03193 -1.73432 D10 -0.04066 -0.00279 0.00000 -0.02496 -0.01999 -0.06065 D11 3.06389 -0.00039 0.00000 0.00249 0.00182 3.06571 D12 1.31763 0.00459 0.00000 0.03257 0.02889 1.34653 D13 -1.56756 -0.00017 0.00000 -0.00277 -0.00315 -1.57071 D14 1.53894 0.00049 0.00000 0.01769 0.01747 1.55641 D15 2.01976 -0.00131 0.00000 -0.01087 -0.01097 2.00879 D16 -2.10223 -0.00235 0.00000 -0.02131 -0.02132 -2.12355 D17 2.01976 -0.00131 0.00000 -0.01087 -0.01097 2.00879 D18 -2.10223 -0.00235 0.00000 -0.02131 -0.02132 -2.12355 D19 1.56756 0.00063 0.00000 0.00725 0.00315 1.57071 D20 -1.53894 -0.00162 0.00000 -0.01857 -0.01747 -1.55641 D21 -0.03095 -0.00040 0.00000 -0.00764 -0.01053 -0.04148 D22 -2.01976 -0.00031 0.00000 0.00518 0.01097 -2.00879 D23 0.05615 0.00098 0.00000 0.01550 0.02123 0.07738 D24 2.10223 0.00155 0.00000 0.01745 0.02132 2.12355 D25 -2.01976 -0.00031 0.00000 0.00518 0.01097 -2.00879 D26 0.05615 0.00098 0.00000 0.01550 0.02123 0.07738 D27 2.10223 0.00155 0.00000 0.01745 0.02132 2.12355 D28 1.76625 -0.00319 0.00000 -0.03198 -0.03193 1.73432 D29 0.02000 -0.00005 0.00000 -0.00481 -0.00486 0.01513 D30 3.12454 0.00065 0.00000 0.01690 0.01695 3.14149 D31 -1.31763 -0.00326 0.00000 -0.02942 -0.02889 -1.34653 D32 -3.06389 -0.00013 0.00000 -0.00225 -0.00182 -3.06571 D33 0.04066 0.00058 0.00000 0.01946 0.01999 0.06065 D34 -1.76625 0.00452 0.00000 0.03514 0.03193 -1.73432 D35 -3.12454 -0.00286 0.00000 -0.02239 -0.01695 -3.14149 D36 -0.02000 -0.00046 0.00000 0.00506 0.00486 -0.01513 D37 1.31763 0.00459 0.00000 0.03257 0.02889 1.34653 D38 -0.04066 -0.00279 0.00000 -0.02496 -0.01999 -0.06065 D39 3.06389 -0.00039 0.00000 0.00249 0.00182 3.06571 D40 -1.56756 -0.00017 0.00000 -0.00277 -0.00315 -1.57071 D41 1.53894 0.00049 0.00000 0.01769 0.01747 1.55641 D42 -0.03095 -0.00040 0.00000 -0.00764 -0.01053 -0.04148 D43 1.56756 0.00063 0.00000 0.00725 0.00315 1.57071 D44 -1.53894 -0.00162 0.00000 -0.01857 -0.01747 -1.55641 Item Value Threshold Converged? Maximum Force 0.020632 0.000450 NO RMS Force 0.004617 0.000300 NO Maximum Displacement 0.078927 0.001800 NO RMS Displacement 0.020787 0.001200 NO Predicted change in Energy=-1.226148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056174 1.710224 0.000000 2 1 0 -0.543926 2.602495 0.000000 3 6 0 0.391037 1.149779 1.211180 4 1 0 0.064003 1.563261 2.144672 5 1 0 0.980879 0.270523 1.251258 6 6 0 0.391037 1.149779 -1.211180 7 1 0 0.980879 0.270523 -1.251258 8 1 0 0.064003 1.563261 -2.144672 9 6 0 -0.056174 -1.710224 0.000000 10 1 0 0.543926 -2.602495 0.000000 11 6 0 -0.391037 -1.149779 1.211180 12 1 0 -0.064003 -1.563261 2.144672 13 1 0 -0.980879 -0.270523 1.251258 14 6 0 -0.391037 -1.149779 -1.211180 15 1 0 -0.980879 -0.270523 -1.251258 16 1 0 -0.064003 -1.563261 -2.144672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075300 0.000000 3 C 1.375932 2.109858 0.000000 4 H 2.149716 2.459513 1.072066 0.000000 5 H 2.119779 3.054304 1.059533 1.819347 0.000000 6 C 1.375932 2.109858 2.422360 3.397008 2.680411 7 H 2.119779 3.054304 2.680411 3.747556 2.502515 8 H 2.149716 2.459513 3.397008 4.289345 3.747556 9 C 3.422292 4.340213 3.137924 3.915324 2.562124 10 H 4.340213 5.317457 3.945870 4.709933 3.163986 11 C 3.137924 3.945870 2.428910 2.905005 1.975099 12 H 3.915324 4.709933 2.905005 3.129140 2.291883 13 H 2.562124 3.163986 1.975099 2.291883 2.034999 14 C 3.137924 3.945870 3.430369 4.339284 3.156423 15 H 2.562124 3.163986 3.156423 3.998360 3.225493 16 H 3.915324 4.709933 4.339284 5.309425 3.998360 6 7 8 9 10 6 C 0.000000 7 H 1.059533 0.000000 8 H 1.072066 1.819347 0.000000 9 C 3.137924 2.562124 3.915324 0.000000 10 H 3.945870 3.163986 4.709933 1.075300 0.000000 11 C 3.430369 3.156423 4.339284 1.375932 2.109858 12 H 4.339284 3.998360 5.309425 2.149716 2.459513 13 H 3.156423 3.225493 3.998360 2.119779 3.054304 14 C 2.428910 1.975099 2.905005 1.375932 2.109858 15 H 1.975099 2.034999 2.291883 2.119779 3.054304 16 H 2.905005 2.291883 3.129140 2.149716 2.459513 11 12 13 14 15 11 C 0.000000 12 H 1.072066 0.000000 13 H 1.059533 1.819347 0.000000 14 C 2.422360 3.397008 2.680411 0.000000 15 H 2.680411 3.747556 2.502515 1.059533 0.000000 16 H 3.397008 4.289345 3.747556 1.072066 1.819347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925419 1.439312 0.000000 2 1 0 0.867927 2.513074 0.000000 3 6 0 0.925419 0.786448 1.211180 4 1 0 0.856760 1.309138 2.144672 5 1 0 0.980781 -0.270878 1.251258 6 6 0 0.925419 0.786448 -1.211180 7 1 0 0.980781 -0.270878 -1.251258 8 1 0 0.856760 1.309138 -2.144672 9 6 0 -0.925419 -1.439312 0.000000 10 1 0 -0.867927 -2.513074 0.000000 11 6 0 -0.925419 -0.786448 1.211180 12 1 0 -0.856760 -1.309138 2.144672 13 1 0 -0.980781 0.270878 1.251258 14 6 0 -0.925419 -0.786448 -1.211180 15 1 0 -0.980781 0.270878 -1.251258 16 1 0 -0.856760 -1.309138 -2.144672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8699978 2.9840901 1.9732132 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5315571243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.91D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000000 0.000000 0.010204 Ang= 1.17 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.517668310 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0009 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 -0.000126751 0.000831502 0.000000000 2 1 -0.001979119 -0.000962539 0.000000000 3 6 0.008730161 0.001964634 -0.003081353 4 1 -0.000940337 0.000355133 -0.000454815 5 1 0.027333965 0.012440283 0.003403099 6 6 0.008730161 0.001964634 0.003081353 7 1 0.027333965 0.012440283 -0.003403099 8 1 -0.000940337 0.000355133 0.000454815 9 6 0.000126751 -0.000831502 0.000000000 10 1 0.001979119 0.000962539 0.000000000 11 6 -0.008730161 -0.001964634 -0.003081353 12 1 0.000940337 -0.000355133 -0.000454815 13 1 -0.027333965 -0.012440283 0.003403099 14 6 -0.008730161 -0.001964634 0.003081353 15 1 -0.027333965 -0.012440283 -0.003403099 16 1 0.000940337 -0.000355133 0.000454815 ------------------------------------------------------------------- Cartesian Forces: Max 0.027333965 RMS 0.009160833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017045314 RMS 0.004061730 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17922 0.00636 0.00741 0.00840 0.00876 Eigenvalues --- 0.01077 0.01802 0.02041 0.02244 0.02552 Eigenvalues --- 0.02686 0.02801 0.03058 0.03752 0.04454 Eigenvalues --- 0.05454 0.06502 0.07549 0.07853 0.08137 Eigenvalues --- 0.08630 0.08962 0.09057 0.09842 0.12572 Eigenvalues --- 0.12873 0.18466 0.18531 0.20054 0.22437 Eigenvalues --- 0.25400 0.32057 0.34355 0.34552 0.40139 Eigenvalues --- 0.40379 0.40504 0.40506 0.40525 0.40598 Eigenvalues --- 0.40738 0.45225 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.32023 -0.32023 0.31262 0.31262 0.24431 R2 R15 R3 A9 A25 1 0.24431 -0.24081 -0.24081 -0.14478 -0.14478 RFO step: Lambda0=9.260899804D-06 Lambda=-3.17311679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02351253 RMS(Int)= 0.00046382 Iteration 2 RMS(Cart)= 0.00059984 RMS(Int)= 0.00014062 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014062 ClnCor: largest displacement from symmetrization is 1.29D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 0.00031 0.00000 0.00044 0.00043 2.03246 R2 2.60013 -0.00005 0.00000 -0.00023 -0.00068 2.59945 R3 2.60013 0.00027 0.00000 0.00161 -0.00068 2.59945 R4 2.02591 0.00003 0.00000 0.00001 0.00001 2.02592 R5 2.00223 -0.00119 0.00000 -0.00249 -0.00247 1.99976 R6 3.73240 0.01020 0.00000 0.08722 0.08729 3.81969 R7 3.73240 0.01020 0.00000 0.08722 0.08729 3.81969 R8 3.84559 0.01640 0.00000 0.17863 0.17843 4.02403 R9 2.00223 0.00174 0.00000 -0.00011 -0.00247 1.99976 R10 2.02591 0.00003 0.00000 -0.00007 0.00001 2.02592 R11 3.73240 0.01705 0.00000 0.09492 0.08729 3.81969 R12 3.73240 0.01705 0.00000 0.09492 0.08729 3.81969 R13 2.03202 0.00031 0.00000 0.00044 0.00043 2.03246 R14 2.60013 -0.00005 0.00000 -0.00023 -0.00068 2.59945 R15 2.60013 0.00027 0.00000 0.00161 -0.00068 2.59945 R16 2.02591 0.00003 0.00000 0.00001 0.00001 2.02592 R17 2.00223 -0.00119 0.00000 -0.00249 -0.00247 1.99976 R18 2.00223 0.00174 0.00000 -0.00011 -0.00247 1.99976 R19 2.02591 0.00003 0.00000 -0.00007 0.00001 2.02592 A1 2.06441 -0.00019 0.00000 -0.00262 -0.00346 2.06095 A2 2.06441 -0.00015 0.00000 -0.00247 -0.00346 2.06095 A3 2.15283 0.00034 0.00000 0.00491 0.00671 2.15954 A4 2.13547 -0.00045 0.00000 -0.00450 -0.00476 2.13072 A5 2.10226 0.00051 0.00000 0.00584 0.00594 2.10820 A6 1.71299 -0.00088 0.00000 -0.01266 -0.01274 1.70025 A7 2.04536 -0.00005 0.00000 -0.00100 -0.00114 2.04422 A8 1.61860 -0.00211 0.00000 -0.01720 -0.01726 1.60135 A9 1.78165 -0.00428 0.00000 -0.05568 -0.05577 1.72588 A10 2.10226 0.00042 0.00000 0.00545 0.00594 2.10820 A11 2.13547 -0.00077 0.00000 -0.00557 -0.00476 2.13072 A12 1.71299 -0.00277 0.00000 -0.01562 -0.01274 1.70025 A13 2.04536 0.00037 0.00000 0.00052 -0.00114 2.04422 A14 1.35837 0.00767 0.00000 0.06319 0.05492 1.41329 A15 1.61860 -0.00227 0.00000 -0.01757 -0.01726 1.60135 A16 1.78165 -0.00770 0.00000 -0.06376 -0.05577 1.72588 A17 2.06441 -0.00019 0.00000 -0.00262 -0.00346 2.06095 A18 2.06441 -0.00015 0.00000 -0.00247 -0.00346 2.06095 A19 2.15283 0.00034 0.00000 0.00491 0.00671 2.15954 A20 1.71299 -0.00088 0.00000 -0.01266 -0.01274 1.70025 A21 1.61860 -0.00211 0.00000 -0.01720 -0.01726 1.60135 A22 2.13547 -0.00045 0.00000 -0.00450 -0.00476 2.13072 A23 2.10226 0.00051 0.00000 0.00584 0.00594 2.10820 A24 2.04536 -0.00005 0.00000 -0.00100 -0.00114 2.04422 A25 1.78165 -0.00428 0.00000 -0.05568 -0.05577 1.72588 A26 1.71299 -0.00277 0.00000 -0.01562 -0.01274 1.70025 A27 1.35837 0.00767 0.00000 0.06319 0.05492 1.41329 A28 1.61860 -0.00227 0.00000 -0.01757 -0.01726 1.60135 A29 2.10226 0.00042 0.00000 0.00545 0.00594 2.10820 A30 2.13547 -0.00077 0.00000 -0.00557 -0.00476 2.13072 A31 2.04536 0.00037 0.00000 0.00052 -0.00114 2.04422 A32 1.78165 -0.00770 0.00000 -0.06376 -0.05577 1.72588 D1 0.01513 -0.00017 0.00000 -0.00700 -0.00705 0.00809 D2 3.14149 0.00100 0.00000 0.01958 0.01966 -3.12203 D3 1.73432 -0.00341 0.00000 -0.03723 -0.03720 1.69712 D4 -3.06571 -0.00031 0.00000 -0.00335 -0.00301 -3.06871 D5 0.06065 0.00086 0.00000 0.02322 0.02371 0.08435 D6 -1.34653 -0.00355 0.00000 -0.03358 -0.03316 -1.37968 D7 -3.14149 -0.00286 0.00000 -0.02446 -0.01966 3.12203 D8 -0.01513 -0.00029 0.00000 0.00733 0.00705 -0.00809 D9 -1.73432 0.00447 0.00000 0.04022 0.03720 -1.69712 D10 -0.06065 -0.00272 0.00000 -0.02812 -0.02371 -0.08435 D11 3.06571 -0.00015 0.00000 0.00367 0.00301 3.06871 D12 1.34653 0.00461 0.00000 0.03657 0.03316 1.37968 D13 -1.57071 -0.00049 0.00000 -0.00663 -0.00703 -1.57774 D14 1.55641 0.00062 0.00000 0.01858 0.01837 1.57478 D15 2.00879 -0.00093 0.00000 -0.00868 -0.00885 1.99994 D16 -2.12355 -0.00195 0.00000 -0.01868 -0.01866 -2.14221 D17 2.00879 -0.00093 0.00000 -0.00868 -0.00885 1.99994 D18 -2.12355 -0.00195 0.00000 -0.01868 -0.01866 -2.14221 D19 1.57071 0.00082 0.00000 0.01044 0.00703 1.57774 D20 -1.55641 -0.00161 0.00000 -0.01969 -0.01837 -1.57478 D21 -0.04148 -0.00028 0.00000 -0.00676 -0.00913 -0.05061 D22 -2.00879 -0.00041 0.00000 0.00375 0.00885 -1.99994 D23 0.07738 0.00081 0.00000 0.01461 0.01940 0.09678 D24 2.12355 0.00125 0.00000 0.01536 0.01866 2.14221 D25 -2.00879 -0.00041 0.00000 0.00375 0.00885 -1.99994 D26 0.07738 0.00081 0.00000 0.01461 0.01940 0.09678 D27 2.12355 0.00125 0.00000 0.01536 0.01866 2.14221 D28 1.73432 -0.00341 0.00000 -0.03723 -0.03720 1.69712 D29 0.01513 -0.00017 0.00000 -0.00700 -0.00705 0.00809 D30 3.14149 0.00100 0.00000 0.01958 0.01966 -3.12203 D31 -1.34653 -0.00355 0.00000 -0.03358 -0.03316 -1.37968 D32 -3.06571 -0.00031 0.00000 -0.00335 -0.00301 -3.06871 D33 0.06065 0.00086 0.00000 0.02322 0.02371 0.08435 D34 -1.73432 0.00447 0.00000 0.04022 0.03720 -1.69712 D35 -3.14149 -0.00286 0.00000 -0.02446 -0.01966 3.12203 D36 -0.01513 -0.00029 0.00000 0.00733 0.00705 -0.00809 D37 1.34653 0.00461 0.00000 0.03657 0.03316 1.37968 D38 -0.06065 -0.00272 0.00000 -0.02812 -0.02371 -0.08435 D39 3.06571 -0.00015 0.00000 0.00367 0.00301 3.06871 D40 -1.57071 -0.00049 0.00000 -0.00663 -0.00703 -1.57774 D41 1.55641 0.00062 0.00000 0.01858 0.01837 1.57478 D42 -0.04148 -0.00028 0.00000 -0.00676 -0.00913 -0.05061 D43 1.57071 0.00082 0.00000 0.01044 0.00703 1.57774 D44 -1.55641 -0.00161 0.00000 -0.01969 -0.01837 -1.57478 Item Value Threshold Converged? Maximum Force 0.017045 0.000450 NO RMS Force 0.004062 0.000300 NO Maximum Displacement 0.083850 0.001800 NO RMS Displacement 0.022634 0.001200 NO Predicted change in Energy=-1.120664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060714 1.692625 0.000000 2 1 0 -0.558652 2.571914 0.000000 3 6 0 0.403336 1.141877 1.213048 4 1 0 0.066987 1.557325 2.142355 5 1 0 1.025250 0.287179 1.263630 6 6 0 0.403336 1.141877 -1.213048 7 1 0 1.025250 0.287179 -1.263630 8 1 0 0.066987 1.557325 -2.142355 9 6 0 -0.060714 -1.692625 0.000000 10 1 0 0.558652 -2.571914 0.000000 11 6 0 -0.403336 -1.141877 1.213048 12 1 0 -0.066987 -1.557325 2.142355 13 1 0 -1.025250 -0.287179 1.263630 14 6 0 -0.403336 -1.141877 -1.213048 15 1 0 -1.025250 -0.287179 -1.263630 16 1 0 -0.066987 -1.557325 -2.142355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075529 0.000000 3 C 1.375572 2.107584 0.000000 4 H 2.146633 2.451633 1.072073 0.000000 5 H 2.121879 3.053772 1.058227 1.817608 0.000000 6 C 1.375572 2.107584 2.426095 3.397713 2.692808 7 H 2.121879 3.053772 2.692808 3.759292 2.527260 8 H 2.146633 2.451633 3.397713 4.284711 3.759292 9 C 3.387428 4.293511 3.117889 3.894634 2.587606 10 H 4.293511 5.263776 3.909968 4.677824 3.160520 11 C 3.117889 3.909968 2.422035 2.893183 2.021292 12 H 3.894634 4.677824 2.893183 3.117530 2.316751 13 H 2.587606 3.160520 2.021292 2.316751 2.129423 14 C 3.117889 3.909968 3.428147 4.331931 3.196403 15 H 2.587606 3.160520 3.196403 4.024415 3.304767 16 H 3.894634 4.677824 4.331931 5.298843 4.024415 6 7 8 9 10 6 C 0.000000 7 H 1.058227 0.000000 8 H 1.072073 1.817608 0.000000 9 C 3.117889 2.587606 3.894634 0.000000 10 H 3.909968 3.160520 4.677824 1.075529 0.000000 11 C 3.428147 3.196403 4.331931 1.375572 2.107584 12 H 4.331931 4.024415 5.298843 2.146633 2.451633 13 H 3.196403 3.304767 4.024415 2.121879 3.053772 14 C 2.422035 2.021292 2.893183 1.375572 2.107584 15 H 2.021292 2.129423 2.316751 2.121879 3.053772 16 H 2.893183 2.316751 3.117530 2.146633 2.451633 11 12 13 14 15 11 C 0.000000 12 H 1.072073 0.000000 13 H 1.058227 1.817608 0.000000 14 C 2.426095 3.397713 2.692808 0.000000 15 H 2.692808 3.759292 2.527260 1.058227 0.000000 16 H 3.397713 4.284711 3.759292 1.072073 1.817608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945646 1.405140 0.000000 2 1 0 0.884207 2.478914 0.000000 3 6 0 0.945646 0.756516 1.213048 4 1 0 0.879503 1.286943 2.142355 5 1 0 1.022238 -0.297723 1.263630 6 6 0 0.945646 0.756516 -1.213048 7 1 0 1.022238 -0.297723 -1.263630 8 1 0 0.879503 1.286943 -2.142355 9 6 0 -0.945646 -1.405140 0.000000 10 1 0 -0.884207 -2.478914 0.000000 11 6 0 -0.945646 -0.756516 1.213048 12 1 0 -0.879503 -1.286943 2.142355 13 1 0 -1.022238 0.297723 1.263630 14 6 0 -0.945646 -0.756516 -1.213048 15 1 0 -1.022238 0.297723 -1.263630 16 1 0 -0.879503 -1.286943 -2.142355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8300654 3.0159257 1.9890582 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5868458982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.93D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000000 0.000000 0.011065 Ang= 1.27 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.529035607 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0010 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 -0.000036406 0.001383699 0.000000000 2 1 -0.002081639 -0.001090238 0.000000000 3 6 0.006693841 -0.001014684 -0.002801522 4 1 -0.000676816 0.000401713 -0.000364921 5 1 0.025388632 0.010932658 0.002936162 6 6 0.006693841 -0.001014684 0.002801522 7 1 0.025388632 0.010932658 -0.002936162 8 1 -0.000676816 0.000401713 0.000364921 9 6 0.000036406 -0.001383699 0.000000000 10 1 0.002081639 0.001090238 0.000000000 11 6 -0.006693841 0.001014684 -0.002801522 12 1 0.000676816 -0.000401713 -0.000364921 13 1 -0.025388632 -0.010932658 0.002936162 14 6 -0.006693841 0.001014684 0.002801522 15 1 -0.025388632 -0.010932658 -0.002936162 16 1 0.000676816 -0.000401713 0.000364921 ------------------------------------------------------------------- Cartesian Forces: Max 0.025388632 RMS 0.008321077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015386072 RMS 0.003712700 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17890 0.00377 0.00741 0.00839 0.00875 Eigenvalues --- 0.01067 0.01798 0.01916 0.02148 0.02523 Eigenvalues --- 0.02659 0.02792 0.03051 0.03732 0.04424 Eigenvalues --- 0.05438 0.06472 0.07521 0.07810 0.08112 Eigenvalues --- 0.08608 0.08926 0.09002 0.09781 0.12563 Eigenvalues --- 0.12866 0.18375 0.18471 0.19858 0.22223 Eigenvalues --- 0.25367 0.32058 0.34335 0.34484 0.40131 Eigenvalues --- 0.40378 0.40501 0.40505 0.40524 0.40589 Eigenvalues --- 0.40737 0.45185 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 0.31747 0.31747 -0.31138 -0.31138 -0.24459 R2 R15 R3 A25 A9 1 -0.24459 0.24114 0.24114 0.14407 0.14407 RFO step: Lambda0=1.150150979D-05 Lambda=-3.10756368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02606959 RMS(Int)= 0.00053063 Iteration 2 RMS(Cart)= 0.00068490 RMS(Int)= 0.00015402 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015402 ClnCor: largest displacement from symmetrization is 1.19D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 0.00031 0.00000 0.00042 0.00042 2.03287 R2 2.59945 -0.00001 0.00000 -0.00026 -0.00050 2.59895 R3 2.59945 0.00025 0.00000 0.00179 -0.00050 2.59895 R4 2.02592 0.00005 0.00000 0.00003 0.00003 2.02596 R5 1.99976 -0.00135 0.00000 -0.00283 -0.00276 1.99700 R6 3.81969 0.00788 0.00000 0.07686 0.07701 3.89670 R7 3.81969 0.00788 0.00000 0.07686 0.07701 3.89670 R8 4.02403 0.01539 0.00000 0.18270 0.18232 4.20635 R9 1.99976 0.00161 0.00000 -0.00001 -0.00276 1.99700 R10 2.02592 0.00005 0.00000 -0.00004 0.00003 2.02596 R11 3.81969 0.01434 0.00000 0.08401 0.07701 3.89670 R12 3.81969 0.01434 0.00000 0.08401 0.07701 3.89670 R13 2.03246 0.00031 0.00000 0.00042 0.00042 2.03287 R14 2.59945 -0.00001 0.00000 -0.00026 -0.00050 2.59895 R15 2.59945 0.00025 0.00000 0.00179 -0.00050 2.59895 R16 2.02592 0.00005 0.00000 0.00003 0.00003 2.02596 R17 1.99976 -0.00135 0.00000 -0.00283 -0.00276 1.99700 R18 1.99976 0.00161 0.00000 -0.00001 -0.00276 1.99700 R19 2.02592 0.00005 0.00000 -0.00004 0.00003 2.02596 A1 2.06095 -0.00009 0.00000 -0.00204 -0.00290 2.05805 A2 2.06095 -0.00005 0.00000 -0.00198 -0.00290 2.05805 A3 2.15954 0.00014 0.00000 0.00376 0.00551 2.16505 A4 2.13072 -0.00047 0.00000 -0.00391 -0.00416 2.12656 A5 2.10820 0.00051 0.00000 0.00496 0.00494 2.11314 A6 1.70025 -0.00109 0.00000 -0.01516 -0.01530 1.68495 A7 2.04422 -0.00006 0.00000 -0.00134 -0.00147 2.04274 A8 1.60135 -0.00214 0.00000 -0.01872 -0.01879 1.58255 A9 1.72588 -0.00487 0.00000 -0.06306 -0.06321 1.66267 A10 2.10820 0.00039 0.00000 0.00493 0.00494 2.11314 A11 2.13072 -0.00072 0.00000 -0.00496 -0.00416 2.12656 A12 1.70025 -0.00282 0.00000 -0.01783 -0.01530 1.68495 A13 2.04422 0.00031 0.00000 -0.00031 -0.00147 2.04274 A14 1.41329 0.00776 0.00000 0.06990 0.06234 1.47563 A15 1.60135 -0.00224 0.00000 -0.01922 -0.01879 1.58255 A16 1.72588 -0.00779 0.00000 -0.07053 -0.06321 1.66267 A17 2.06095 -0.00009 0.00000 -0.00204 -0.00290 2.05805 A18 2.06095 -0.00005 0.00000 -0.00198 -0.00290 2.05805 A19 2.15954 0.00014 0.00000 0.00376 0.00551 2.16505 A20 1.70025 -0.00109 0.00000 -0.01516 -0.01530 1.68495 A21 1.60135 -0.00214 0.00000 -0.01872 -0.01879 1.58255 A22 2.13072 -0.00047 0.00000 -0.00391 -0.00416 2.12656 A23 2.10820 0.00051 0.00000 0.00496 0.00494 2.11314 A24 2.04422 -0.00006 0.00000 -0.00134 -0.00147 2.04274 A25 1.72588 -0.00487 0.00000 -0.06306 -0.06321 1.66267 A26 1.70025 -0.00282 0.00000 -0.01783 -0.01530 1.68495 A27 1.41329 0.00776 0.00000 0.06990 0.06234 1.47563 A28 1.60135 -0.00224 0.00000 -0.01922 -0.01879 1.58255 A29 2.10820 0.00039 0.00000 0.00493 0.00494 2.11314 A30 2.13072 -0.00072 0.00000 -0.00496 -0.00416 2.12656 A31 2.04422 0.00031 0.00000 -0.00031 -0.00147 2.04274 A32 1.72588 -0.00779 0.00000 -0.07053 -0.06321 1.66267 D1 0.00809 -0.00031 0.00000 -0.00907 -0.00910 -0.00101 D2 -3.12203 0.00131 0.00000 0.02195 0.02207 -3.09996 D3 1.69712 -0.00367 0.00000 -0.04211 -0.04210 1.65502 D4 -3.06871 -0.00046 0.00000 -0.00412 -0.00383 -3.07255 D5 0.08435 0.00116 0.00000 0.02690 0.02734 0.11169 D6 -1.37968 -0.00382 0.00000 -0.03716 -0.03683 -1.41651 D7 3.12203 -0.00290 0.00000 -0.02635 -0.02207 3.09996 D8 -0.00809 -0.00012 0.00000 0.00947 0.00910 0.00101 D9 -1.69712 0.00453 0.00000 0.04504 0.04210 -1.65502 D10 -0.08435 -0.00275 0.00000 -0.03131 -0.02734 -0.11169 D11 3.06871 0.00002 0.00000 0.00451 0.00383 3.07255 D12 1.37968 0.00468 0.00000 0.04009 0.03683 1.41651 D13 -1.57774 -0.00082 0.00000 -0.01069 -0.01108 -1.58882 D14 1.57478 0.00072 0.00000 0.01886 0.01867 1.59345 D15 1.99994 -0.00061 0.00000 -0.00623 -0.00647 1.99348 D16 -2.14221 -0.00159 0.00000 -0.01528 -0.01523 -2.15744 D17 1.99994 -0.00061 0.00000 -0.00623 -0.00647 1.99348 D18 -2.14221 -0.00159 0.00000 -0.01528 -0.01523 -2.15744 D19 1.57774 0.00102 0.00000 0.01390 0.01108 1.58882 D20 -1.57478 -0.00163 0.00000 -0.02024 -0.01867 -1.59345 D21 -0.05061 -0.00020 0.00000 -0.00570 -0.00751 -0.05813 D22 -1.99994 -0.00049 0.00000 0.00205 0.00647 -1.99348 D23 0.09678 0.00066 0.00000 0.01305 0.01682 0.11360 D24 2.14221 0.00097 0.00000 0.01257 0.01523 2.15744 D25 -1.99994 -0.00049 0.00000 0.00205 0.00647 -1.99348 D26 0.09678 0.00066 0.00000 0.01305 0.01682 0.11360 D27 2.14221 0.00097 0.00000 0.01257 0.01523 2.15744 D28 1.69712 -0.00367 0.00000 -0.04211 -0.04210 1.65502 D29 0.00809 -0.00031 0.00000 -0.00907 -0.00910 -0.00101 D30 -3.12203 0.00131 0.00000 0.02195 0.02207 -3.09996 D31 -1.37968 -0.00382 0.00000 -0.03716 -0.03683 -1.41651 D32 -3.06871 -0.00046 0.00000 -0.00412 -0.00383 -3.07255 D33 0.08435 0.00116 0.00000 0.02690 0.02734 0.11169 D34 -1.69712 0.00453 0.00000 0.04504 0.04210 -1.65502 D35 3.12203 -0.00290 0.00000 -0.02635 -0.02207 3.09996 D36 -0.00809 -0.00012 0.00000 0.00947 0.00910 0.00101 D37 1.37968 0.00468 0.00000 0.04009 0.03683 1.41651 D38 -0.08435 -0.00275 0.00000 -0.03131 -0.02734 -0.11169 D39 3.06871 0.00002 0.00000 0.00451 0.00383 3.07255 D40 -1.57774 -0.00082 0.00000 -0.01069 -0.01108 -1.58882 D41 1.57478 0.00072 0.00000 0.01886 0.01867 1.59345 D42 -0.05061 -0.00020 0.00000 -0.00570 -0.00751 -0.05813 D43 1.57774 0.00102 0.00000 0.01390 0.01108 1.58882 D44 -1.57478 -0.00163 0.00000 -0.02024 -0.01867 -1.59345 Item Value Threshold Converged? Maximum Force 0.015386 0.000450 NO RMS Force 0.003713 0.000300 NO Maximum Displacement 0.087491 0.001800 NO RMS Displacement 0.025333 0.001200 NO Predicted change in Energy=-1.069218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064031 1.668027 0.000000 2 1 0 -0.576248 2.532480 0.000000 3 6 0 0.415221 1.126831 1.214593 4 1 0 0.070166 1.543145 2.140332 5 1 0 1.071549 0.300744 1.274348 6 6 0 0.415221 1.126831 -1.214593 7 1 0 1.071549 0.300744 -1.274348 8 1 0 0.070166 1.543145 -2.140332 9 6 0 -0.064031 -1.668027 0.000000 10 1 0 0.576248 -2.532480 0.000000 11 6 0 -0.415221 -1.126831 1.214593 12 1 0 -0.070166 -1.543145 2.140332 13 1 0 -1.071549 -0.300744 1.274348 14 6 0 -0.415221 -1.126831 -1.214593 15 1 0 -1.071549 -0.300744 -1.274348 16 1 0 -0.070166 -1.543145 -2.140332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075750 0.000000 3 C 1.375305 2.105730 0.000000 4 H 2.143981 2.444925 1.072089 0.000000 5 H 2.123327 3.052842 1.056767 1.815560 0.000000 6 C 1.375305 2.105730 2.429185 3.398221 2.703333 7 H 2.123327 3.052842 2.703333 3.769134 2.548696 8 H 2.143981 2.444925 3.398221 4.280665 3.769134 9 C 3.338511 4.231622 3.084825 3.861432 2.605679 10 H 4.231622 5.194427 3.858979 4.631184 3.145861 11 C 3.084825 3.858979 2.401796 2.867293 2.062044 12 H 3.861432 4.631184 2.867293 3.089480 2.335245 13 H 2.605679 3.145861 2.062044 2.335245 2.225905 14 C 3.084825 3.858979 3.416074 4.315078 3.231606 15 H 2.605679 3.145861 3.231606 4.045180 3.383859 16 H 3.861432 4.631184 4.315078 5.279107 4.045180 6 7 8 9 10 6 C 0.000000 7 H 1.056767 0.000000 8 H 1.072089 1.815560 0.000000 9 C 3.084825 2.605679 3.861432 0.000000 10 H 3.858979 3.145861 4.631184 1.075750 0.000000 11 C 3.416074 3.231606 4.315078 1.375305 2.105730 12 H 4.315078 4.045180 5.279107 2.143981 2.444925 13 H 3.231606 3.383859 4.045180 2.123327 3.052842 14 C 2.401796 2.062044 2.867293 1.375305 2.105730 15 H 2.062044 2.225905 2.335245 2.123327 3.052842 16 H 2.867293 2.335245 3.089480 2.143981 2.444925 11 12 13 14 15 11 C 0.000000 12 H 1.072089 0.000000 13 H 1.056767 1.815560 0.000000 14 C 2.429185 3.398221 2.703333 0.000000 15 H 2.703333 3.769134 2.548696 1.056767 0.000000 16 H 3.398221 4.280665 3.769134 1.072089 1.815560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961700 1.364385 0.000000 2 1 0 0.895160 2.438075 0.000000 3 6 0 0.961700 0.719228 1.214593 4 1 0 0.898867 1.256288 2.140332 5 1 0 1.062588 -0.331014 1.274348 6 6 0 0.961700 0.719228 -1.214593 7 1 0 1.062588 -0.331014 -1.274348 8 1 0 0.898867 1.256288 -2.140332 9 6 0 -0.961700 -1.364385 0.000000 10 1 0 -0.895160 -2.438075 0.000000 11 6 0 -0.961700 -0.719228 1.214593 12 1 0 -0.898867 -1.256288 2.140332 13 1 0 -1.062588 0.331014 1.274348 14 6 0 -0.961700 -0.719228 -1.214593 15 1 0 -1.062588 0.331014 -1.274348 16 1 0 -0.898867 -1.256288 -2.140332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7906282 3.0758210 2.0177657 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0138353756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000000 0.000000 0.011837 Ang= 1.36 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.539858571 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0011 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 0.000274542 0.002210142 0.000000000 2 1 -0.002239871 -0.001277469 0.000000000 3 6 0.004919197 -0.003643032 -0.002613658 4 1 -0.000441711 0.000456233 -0.000289934 5 1 0.024261774 0.009885349 0.002599084 6 6 0.004919197 -0.003643032 0.002613658 7 1 0.024261774 0.009885349 -0.002599084 8 1 -0.000441711 0.000456233 0.000289934 9 6 -0.000274542 -0.002210142 0.000000000 10 1 0.002239871 0.001277469 0.000000000 11 6 -0.004919197 0.003643032 -0.002613658 12 1 0.000441711 -0.000456233 -0.000289934 13 1 -0.024261774 -0.009885349 0.002599084 14 6 -0.004919197 0.003643032 0.002613658 15 1 -0.024261774 -0.009885349 -0.002599084 16 1 0.000441711 -0.000456233 0.000289934 ------------------------------------------------------------------- Cartesian Forces: Max 0.024261774 RMS 0.007872432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014795677 RMS 0.003533245 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17857 0.00090 0.00739 0.00837 0.00874 Eigenvalues --- 0.01064 0.01788 0.01847 0.02114 0.02500 Eigenvalues --- 0.02628 0.02781 0.03048 0.03704 0.04381 Eigenvalues --- 0.05414 0.06433 0.07480 0.07758 0.08075 Eigenvalues --- 0.08575 0.08850 0.08963 0.09693 0.12550 Eigenvalues --- 0.12856 0.18261 0.18391 0.19604 0.21964 Eigenvalues --- 0.25323 0.32062 0.34300 0.34414 0.40120 Eigenvalues --- 0.40377 0.40497 0.40505 0.40523 0.40578 Eigenvalues --- 0.40736 0.45154 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.31453 -0.31453 0.31005 0.31005 0.24466 R2 R15 R3 A9 A25 1 0.24466 -0.24126 -0.24126 -0.14354 -0.14354 RFO step: Lambda0=1.414696336D-05 Lambda=-3.15418370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.02901174 RMS(Int)= 0.00059940 Iteration 2 RMS(Cart)= 0.00075830 RMS(Int)= 0.00017112 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017112 ClnCor: largest displacement from symmetrization is 1.13D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00031 0.00000 0.00040 0.00040 2.03328 R2 2.59895 0.00006 0.00000 -0.00031 -0.00033 2.59861 R3 2.59895 0.00027 0.00000 0.00204 -0.00033 2.59861 R4 2.02596 0.00007 0.00000 0.00006 0.00006 2.02602 R5 1.99700 -0.00139 0.00000 -0.00303 -0.00290 1.99410 R6 3.89670 0.00614 0.00000 0.06696 0.06719 3.96389 R7 3.89670 0.00614 0.00000 0.06696 0.06719 3.96389 R8 4.20635 0.01480 0.00000 0.18418 0.18361 4.38996 R9 1.99700 0.00170 0.00000 0.00030 -0.00290 1.99410 R10 2.02596 0.00007 0.00000 0.00000 0.00006 2.02602 R11 3.89670 0.01239 0.00000 0.07373 0.06719 3.96389 R12 3.89670 0.01239 0.00000 0.07373 0.06719 3.96389 R13 2.03287 0.00031 0.00000 0.00040 0.00040 2.03328 R14 2.59895 0.00006 0.00000 -0.00031 -0.00033 2.59861 R15 2.59895 0.00027 0.00000 0.00204 -0.00033 2.59861 R16 2.02596 0.00007 0.00000 0.00006 0.00006 2.02602 R17 1.99700 -0.00139 0.00000 -0.00303 -0.00290 1.99410 R18 1.99700 0.00170 0.00000 0.00030 -0.00290 1.99410 R19 2.02596 0.00007 0.00000 0.00000 0.00006 2.02602 A1 2.05805 0.00002 0.00000 -0.00132 -0.00221 2.05585 A2 2.05805 0.00006 0.00000 -0.00135 -0.00221 2.05585 A3 2.16505 -0.00007 0.00000 0.00230 0.00401 2.16905 A4 2.12656 -0.00050 0.00000 -0.00328 -0.00352 2.12304 A5 2.11314 0.00052 0.00000 0.00378 0.00363 2.11677 A6 1.68495 -0.00127 0.00000 -0.01728 -0.01747 1.66748 A7 2.04274 -0.00009 0.00000 -0.00173 -0.00186 2.04089 A8 1.58255 -0.00220 0.00000 -0.01989 -0.01996 1.56259 A9 1.66267 -0.00546 0.00000 -0.06935 -0.06958 1.59310 A10 2.11314 0.00036 0.00000 0.00415 0.00363 2.11677 A11 2.12656 -0.00070 0.00000 -0.00435 -0.00352 2.12304 A12 1.68495 -0.00288 0.00000 -0.01971 -0.01747 1.66748 A13 2.04274 0.00023 0.00000 -0.00118 -0.00186 2.04089 A14 1.47563 0.00797 0.00000 0.07580 0.06878 1.54441 A15 1.58255 -0.00225 0.00000 -0.02054 -0.01996 1.56259 A16 1.66267 -0.00800 0.00000 -0.07640 -0.06958 1.59310 A17 2.05805 0.00002 0.00000 -0.00132 -0.00221 2.05585 A18 2.05805 0.00006 0.00000 -0.00135 -0.00221 2.05585 A19 2.16505 -0.00007 0.00000 0.00230 0.00401 2.16905 A20 1.68495 -0.00127 0.00000 -0.01728 -0.01747 1.66748 A21 1.58255 -0.00220 0.00000 -0.01989 -0.01996 1.56259 A22 2.12656 -0.00050 0.00000 -0.00328 -0.00352 2.12304 A23 2.11314 0.00052 0.00000 0.00378 0.00363 2.11677 A24 2.04274 -0.00009 0.00000 -0.00173 -0.00186 2.04089 A25 1.66267 -0.00546 0.00000 -0.06935 -0.06958 1.59310 A26 1.68495 -0.00288 0.00000 -0.01971 -0.01747 1.66748 A27 1.47563 0.00797 0.00000 0.07580 0.06878 1.54441 A28 1.58255 -0.00225 0.00000 -0.02054 -0.01996 1.56259 A29 2.11314 0.00036 0.00000 0.00415 0.00363 2.11677 A30 2.12656 -0.00070 0.00000 -0.00435 -0.00352 2.12304 A31 2.04274 0.00023 0.00000 -0.00118 -0.00186 2.04089 A32 1.66267 -0.00800 0.00000 -0.07640 -0.06958 1.59310 D1 -0.00101 -0.00047 0.00000 -0.01110 -0.01111 -0.01212 D2 -3.09996 0.00161 0.00000 0.02410 0.02426 -3.07570 D3 1.65502 -0.00398 0.00000 -0.04623 -0.04624 1.60878 D4 -3.07255 -0.00057 0.00000 -0.00458 -0.00435 -3.07689 D5 0.11169 0.00152 0.00000 0.03061 0.03102 0.14272 D6 -1.41651 -0.00407 0.00000 -0.03972 -0.03948 -1.45599 D7 3.09996 -0.00297 0.00000 -0.02812 -0.02426 3.07570 D8 0.00101 0.00006 0.00000 0.01158 0.01111 0.01212 D9 -1.65502 0.00467 0.00000 0.04921 0.04624 -1.60878 D10 -0.11169 -0.00288 0.00000 -0.03463 -0.03102 -0.14272 D11 3.07255 0.00016 0.00000 0.00507 0.00435 3.07689 D12 1.41651 0.00476 0.00000 0.04270 0.03948 1.45599 D13 -1.58882 -0.00116 0.00000 -0.01471 -0.01507 -1.60389 D14 1.59345 0.00084 0.00000 0.01890 0.01875 1.61220 D15 1.99348 -0.00034 0.00000 -0.00384 -0.00416 1.98932 D16 -2.15744 -0.00127 0.00000 -0.01148 -0.01140 -2.16884 D17 1.99348 -0.00034 0.00000 -0.00384 -0.00416 1.98932 D18 -2.15744 -0.00127 0.00000 -0.01148 -0.01140 -2.16884 D19 1.58882 0.00124 0.00000 0.01742 0.01507 1.60389 D20 -1.59345 -0.00168 0.00000 -0.02053 -0.01875 -1.61220 D21 -0.05813 -0.00014 0.00000 -0.00460 -0.00589 -0.06402 D22 -1.99348 -0.00055 0.00000 0.00032 0.00416 -1.98932 D23 0.11360 0.00054 0.00000 0.01116 0.01392 0.12752 D24 2.15744 0.00072 0.00000 0.00935 0.01140 2.16884 D25 -1.99348 -0.00055 0.00000 0.00032 0.00416 -1.98932 D26 0.11360 0.00054 0.00000 0.01116 0.01392 0.12752 D27 2.15744 0.00072 0.00000 0.00935 0.01140 2.16884 D28 1.65502 -0.00398 0.00000 -0.04623 -0.04624 1.60878 D29 -0.00101 -0.00047 0.00000 -0.01110 -0.01111 -0.01212 D30 -3.09996 0.00161 0.00000 0.02410 0.02426 -3.07570 D31 -1.41651 -0.00407 0.00000 -0.03972 -0.03948 -1.45599 D32 -3.07255 -0.00057 0.00000 -0.00458 -0.00435 -3.07689 D33 0.11169 0.00152 0.00000 0.03061 0.03102 0.14272 D34 -1.65502 0.00467 0.00000 0.04921 0.04624 -1.60878 D35 3.09996 -0.00297 0.00000 -0.02812 -0.02426 3.07570 D36 0.00101 0.00006 0.00000 0.01158 0.01111 0.01212 D37 1.41651 0.00476 0.00000 0.04270 0.03948 1.45599 D38 -0.11169 -0.00288 0.00000 -0.03463 -0.03102 -0.14272 D39 3.07255 0.00016 0.00000 0.00507 0.00435 3.07689 D40 -1.58882 -0.00116 0.00000 -0.01471 -0.01507 -1.60389 D41 1.59345 0.00084 0.00000 0.01890 0.01875 1.61220 D42 -0.05813 -0.00014 0.00000 -0.00460 -0.00589 -0.06402 D43 1.58882 0.00124 0.00000 0.01742 0.01507 1.60389 D44 -1.59345 -0.00168 0.00000 -0.02053 -0.01875 -1.61220 Item Value Threshold Converged? Maximum Force 0.014796 0.000450 NO RMS Force 0.003533 0.000300 NO Maximum Displacement 0.089943 0.001800 NO RMS Displacement 0.028403 0.001200 NO Predicted change in Energy=-1.060535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066149 1.637086 0.000000 2 1 0 -0.596373 2.484885 0.000000 3 6 0 0.426561 1.105026 1.215726 4 1 0 0.073499 1.521009 2.138631 5 1 0 1.118965 0.311573 1.282976 6 6 0 0.426561 1.105026 -1.215726 7 1 0 1.118965 0.311573 -1.282976 8 1 0 0.073499 1.521009 -2.138631 9 6 0 -0.066149 -1.637086 0.000000 10 1 0 0.596373 -2.484885 0.000000 11 6 0 -0.426561 -1.105026 1.215726 12 1 0 -0.073499 -1.521009 2.138631 13 1 0 -1.118965 -0.311573 1.282976 14 6 0 -0.426561 -1.105026 -1.215726 15 1 0 -1.118965 -0.311573 -1.282976 16 1 0 -0.073499 -1.521009 -2.138631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075963 0.000000 3 C 1.375128 2.104375 0.000000 4 H 2.141792 2.439575 1.072123 0.000000 5 H 2.124014 3.051507 1.055231 1.813251 0.000000 6 C 1.375128 2.104375 2.431452 3.398442 2.711550 7 H 2.124014 3.051507 2.711550 3.776656 2.565952 8 H 2.141792 2.439575 3.398442 4.277262 3.776656 9 C 3.276845 4.155933 3.039726 3.816649 2.616829 10 H 4.155933 5.110895 3.793979 4.571031 3.120786 11 C 3.039726 3.793979 2.368996 2.828051 2.097600 12 H 3.816649 4.571031 2.828051 3.045567 2.347865 13 H 2.616829 3.120786 2.097600 2.347865 2.323067 14 C 3.039726 3.793979 3.394717 4.289269 3.261735 15 H 2.616829 3.120786 3.261735 4.060507 3.461322 16 H 3.816649 4.571031 4.289269 5.250757 4.060507 6 7 8 9 10 6 C 0.000000 7 H 1.055231 0.000000 8 H 1.072123 1.813251 0.000000 9 C 3.039726 2.616829 3.816649 0.000000 10 H 3.793979 3.120786 4.571031 1.075963 0.000000 11 C 3.394717 3.261735 4.289269 1.375128 2.104375 12 H 4.289269 4.060507 5.250757 2.141792 2.439575 13 H 3.261735 3.461322 4.060507 2.124014 3.051507 14 C 2.368996 2.097600 2.828051 1.375128 2.104375 15 H 2.097600 2.323067 2.347865 2.124014 3.051507 16 H 2.828051 2.347865 3.045567 2.141792 2.439575 11 12 13 14 15 11 C 0.000000 12 H 1.072123 0.000000 13 H 1.055231 1.813251 0.000000 14 C 2.431452 3.398442 2.711550 0.000000 15 H 2.711550 3.776656 2.565952 1.055231 0.000000 16 H 3.398442 4.277262 3.776656 1.072123 1.813251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972896 1.318295 0.000000 2 1 0 0.899846 2.391775 0.000000 3 6 0 0.972896 0.675655 1.215726 4 1 0 0.913881 1.218068 2.138631 5 1 0 1.101164 -0.369590 1.282976 6 6 0 0.972896 0.675655 -1.215726 7 1 0 1.101164 -0.369590 -1.282976 8 1 0 0.913881 1.218068 -2.138631 9 6 0 -0.972896 -1.318295 0.000000 10 1 0 -0.899846 -2.391775 0.000000 11 6 0 -0.972896 -0.675655 1.215726 12 1 0 -0.913881 -1.218068 2.138631 13 1 0 -1.101164 0.369590 1.282976 14 6 0 -0.972896 -0.675655 -1.215726 15 1 0 -1.101164 0.369590 -1.282976 16 1 0 -0.913881 -1.218068 -2.138631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7526931 3.1641215 2.0592327 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8048549868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000000 0.000000 0.012371 Ang= 1.42 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.550552930 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0012 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 0.000805916 0.003440390 0.000000000 2 1 -0.002433329 -0.001522147 0.000000000 3 6 0.003272218 -0.006062930 -0.002502291 4 1 -0.000212359 0.000548964 -0.000231614 5 1 0.023783680 0.009220865 0.002388363 6 6 0.003272218 -0.006062930 0.002502291 7 1 0.023783680 0.009220865 -0.002388363 8 1 -0.000212359 0.000548964 0.000231614 9 6 -0.000805916 -0.003440390 0.000000000 10 1 0.002433329 0.001522147 0.000000000 11 6 -0.003272218 0.006062930 -0.002502291 12 1 0.000212359 -0.000548964 -0.000231614 13 1 -0.023783680 -0.009220865 0.002388363 14 6 -0.003272218 0.006062930 0.002502291 15 1 -0.023783680 -0.009220865 -0.002388363 16 1 0.000212359 -0.000548964 0.000231614 ------------------------------------------------------------------- Cartesian Forces: Max 0.023783680 RMS 0.007750710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014517591 RMS 0.003475317 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17820 -0.00128 0.00737 0.00835 0.00873 Eigenvalues --- 0.01063 0.01778 0.01827 0.02085 0.02469 Eigenvalues --- 0.02597 0.02766 0.03046 0.03667 0.04325 Eigenvalues --- 0.05382 0.06383 0.07420 0.07693 0.08023 Eigenvalues --- 0.08528 0.08764 0.08921 0.09570 0.12532 Eigenvalues --- 0.12843 0.18118 0.18285 0.19277 0.21649 Eigenvalues --- 0.25266 0.32066 0.34246 0.34343 0.40104 Eigenvalues --- 0.40376 0.40494 0.40505 0.40521 0.40562 Eigenvalues --- 0.40734 0.45134 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.31145 -0.31145 0.30861 0.30861 0.24451 R2 R15 R3 A9 A25 1 0.24451 -0.24115 -0.24115 -0.14321 -0.14321 RFO step: Lambda0=1.712856572D-05 Lambda=-3.24906879D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.03185133 RMS(Int)= 0.00066860 Iteration 2 RMS(Cart)= 0.00081589 RMS(Int)= 0.00019375 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019375 ClnCor: largest displacement from symmetrization is 1.05D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00030 0.00000 0.00038 0.00038 2.03365 R2 2.59861 0.00020 0.00000 -0.00029 -0.00007 2.59854 R3 2.59861 0.00036 0.00000 0.00237 -0.00007 2.59854 R4 2.02602 0.00008 0.00000 0.00011 0.00011 2.02613 R5 1.99410 -0.00127 0.00000 -0.00284 -0.00264 1.99145 R6 3.96389 0.00489 0.00000 0.05823 0.05855 4.02244 R7 3.96389 0.00489 0.00000 0.05823 0.05855 4.02244 R8 4.38996 0.01452 0.00000 0.18404 0.18327 4.57323 R9 1.99410 0.00205 0.00000 0.00102 -0.00264 1.99145 R10 2.02602 0.00008 0.00000 0.00004 0.00011 2.02613 R11 3.96389 0.01106 0.00000 0.06442 0.05855 4.02244 R12 3.96389 0.01106 0.00000 0.06442 0.05855 4.02244 R13 2.03328 0.00030 0.00000 0.00038 0.00038 2.03365 R14 2.59861 0.00020 0.00000 -0.00029 -0.00007 2.59854 R15 2.59861 0.00036 0.00000 0.00237 -0.00007 2.59854 R16 2.02602 0.00008 0.00000 0.00011 0.00011 2.02613 R17 1.99410 -0.00127 0.00000 -0.00284 -0.00264 1.99145 R18 1.99410 0.00205 0.00000 0.00102 -0.00264 1.99145 R19 2.02602 0.00008 0.00000 0.00004 0.00011 2.02613 A1 2.05585 0.00015 0.00000 -0.00050 -0.00139 2.05446 A2 2.05585 0.00019 0.00000 -0.00063 -0.00139 2.05446 A3 2.16905 -0.00034 0.00000 0.00056 0.00217 2.17122 A4 2.12304 -0.00056 0.00000 -0.00269 -0.00292 2.12013 A5 2.11677 0.00055 0.00000 0.00250 0.00220 2.11897 A6 1.66748 -0.00141 0.00000 -0.01859 -0.01884 1.64864 A7 2.04089 -0.00015 0.00000 -0.00236 -0.00252 2.03837 A8 1.56259 -0.00225 0.00000 -0.02023 -0.02028 1.54231 A9 1.59310 -0.00602 0.00000 -0.07475 -0.07504 1.51805 A10 2.11677 0.00035 0.00000 0.00316 0.00220 2.11897 A11 2.12304 -0.00070 0.00000 -0.00368 -0.00292 2.12013 A12 1.66748 -0.00292 0.00000 -0.02079 -0.01884 1.64864 A13 2.04089 0.00014 0.00000 -0.00231 -0.00252 2.03837 A14 1.54441 0.00824 0.00000 0.08064 0.07437 1.61878 A15 1.56259 -0.00225 0.00000 -0.02094 -0.02028 1.54231 A16 1.59310 -0.00826 0.00000 -0.08118 -0.07504 1.51805 A17 2.05585 0.00015 0.00000 -0.00050 -0.00139 2.05446 A18 2.05585 0.00019 0.00000 -0.00063 -0.00139 2.05446 A19 2.16905 -0.00034 0.00000 0.00056 0.00217 2.17122 A20 1.66748 -0.00141 0.00000 -0.01859 -0.01884 1.64864 A21 1.56259 -0.00225 0.00000 -0.02023 -0.02028 1.54231 A22 2.12304 -0.00056 0.00000 -0.00269 -0.00292 2.12013 A23 2.11677 0.00055 0.00000 0.00250 0.00220 2.11897 A24 2.04089 -0.00015 0.00000 -0.00236 -0.00252 2.03837 A25 1.59310 -0.00602 0.00000 -0.07475 -0.07504 1.51805 A26 1.66748 -0.00292 0.00000 -0.02079 -0.01884 1.64864 A27 1.54441 0.00824 0.00000 0.08064 0.07437 1.61878 A28 1.56259 -0.00225 0.00000 -0.02094 -0.02028 1.54231 A29 2.11677 0.00035 0.00000 0.00316 0.00220 2.11897 A30 2.12304 -0.00070 0.00000 -0.00368 -0.00292 2.12013 A31 2.04089 0.00014 0.00000 -0.00231 -0.00252 2.03837 A32 1.59310 -0.00826 0.00000 -0.08118 -0.07504 1.51805 D1 -0.01212 -0.00068 0.00000 -0.01388 -0.01387 -0.02599 D2 -3.07570 0.00190 0.00000 0.02637 0.02656 -3.04913 D3 1.60878 -0.00429 0.00000 -0.04968 -0.04971 1.55907 D4 -3.07689 -0.00064 0.00000 -0.00489 -0.00470 -3.08159 D5 0.14272 0.00194 0.00000 0.03536 0.03573 0.17845 D6 -1.45599 -0.00425 0.00000 -0.04069 -0.04054 -1.49654 D7 3.07570 -0.00308 0.00000 -0.02983 -0.02656 3.04913 D8 0.01212 0.00029 0.00000 0.01450 0.01387 0.02599 D9 -1.60878 0.00486 0.00000 0.05264 0.04971 -1.55907 D10 -0.14272 -0.00312 0.00000 -0.03882 -0.03573 -0.17845 D11 3.07689 0.00025 0.00000 0.00552 0.00470 3.08159 D12 1.45599 0.00482 0.00000 0.04366 0.04054 1.49654 D13 -1.60389 -0.00151 0.00000 -0.01892 -0.01922 -1.62311 D14 1.61220 0.00098 0.00000 0.01954 0.01942 1.63162 D15 1.98932 -0.00010 0.00000 -0.00176 -0.00213 1.98719 D16 -2.16884 -0.00098 0.00000 -0.00761 -0.00752 -2.17636 D17 1.98932 -0.00010 0.00000 -0.00176 -0.00213 1.98719 D18 -2.16884 -0.00098 0.00000 -0.00761 -0.00752 -2.17636 D19 1.60389 0.00148 0.00000 0.02112 0.01922 1.62311 D20 -1.61220 -0.00178 0.00000 -0.02129 -0.01942 -1.63162 D21 -0.06402 -0.00012 0.00000 -0.00367 -0.00450 -0.06852 D22 -1.98932 -0.00061 0.00000 -0.00109 0.00213 -1.98719 D23 0.12752 0.00046 0.00000 0.00937 0.01122 0.13874 D24 2.16884 0.00049 0.00000 0.00594 0.00752 2.17636 D25 -1.98932 -0.00061 0.00000 -0.00109 0.00213 -1.98719 D26 0.12752 0.00046 0.00000 0.00937 0.01122 0.13874 D27 2.16884 0.00049 0.00000 0.00594 0.00752 2.17636 D28 1.60878 -0.00429 0.00000 -0.04968 -0.04971 1.55907 D29 -0.01212 -0.00068 0.00000 -0.01388 -0.01387 -0.02599 D30 -3.07570 0.00190 0.00000 0.02637 0.02656 -3.04913 D31 -1.45599 -0.00425 0.00000 -0.04069 -0.04054 -1.49654 D32 -3.07689 -0.00064 0.00000 -0.00489 -0.00470 -3.08159 D33 0.14272 0.00194 0.00000 0.03536 0.03573 0.17845 D34 -1.60878 0.00486 0.00000 0.05264 0.04971 -1.55907 D35 3.07570 -0.00308 0.00000 -0.02983 -0.02656 3.04913 D36 0.01212 0.00029 0.00000 0.01450 0.01387 0.02599 D37 1.45599 0.00482 0.00000 0.04366 0.04054 1.49654 D38 -0.14272 -0.00312 0.00000 -0.03882 -0.03573 -0.17845 D39 3.07689 0.00025 0.00000 0.00552 0.00470 3.08159 D40 -1.60389 -0.00151 0.00000 -0.01892 -0.01922 -1.62311 D41 1.61220 0.00098 0.00000 0.01954 0.01942 1.63162 D42 -0.06402 -0.00012 0.00000 -0.00367 -0.00450 -0.06852 D43 1.60389 0.00148 0.00000 0.02112 0.01922 1.62311 D44 -1.61220 -0.00178 0.00000 -0.02129 -0.01942 -1.63162 Item Value Threshold Converged? Maximum Force 0.014518 0.000450 NO RMS Force 0.003475 0.000300 NO Maximum Displacement 0.102994 0.001800 NO RMS Displacement 0.031387 0.001200 NO Predicted change in Energy=-1.082224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067218 1.600998 0.000000 2 1 0 -0.618527 2.430382 0.000000 3 6 0 0.437104 1.077113 1.216388 4 1 0 0.077178 1.491814 2.137284 5 1 0 1.166850 0.320341 1.289384 6 6 0 0.437104 1.077113 -1.216388 7 1 0 1.166850 0.320341 -1.289384 8 1 0 0.077178 1.491814 -2.137284 9 6 0 -0.067218 -1.600998 0.000000 10 1 0 0.618527 -2.430382 0.000000 11 6 0 -0.437104 -1.077113 1.216388 12 1 0 -0.077178 -1.491814 2.137284 13 1 0 -1.166850 -0.320341 1.289384 14 6 0 -0.437104 -1.077113 -1.216388 15 1 0 -1.166850 -0.320341 -1.289384 16 1 0 -0.077178 -1.491814 -2.137284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076163 0.000000 3 C 1.375090 2.103639 0.000000 4 H 2.140094 2.435754 1.072181 0.000000 5 H 2.124096 3.049977 1.053832 1.810710 0.000000 6 C 1.375090 2.103639 2.432776 3.398329 2.717375 7 H 2.124096 3.049977 2.717375 3.781770 2.578767 8 H 2.140094 2.435754 3.398329 4.274567 3.781770 9 C 3.204816 4.068902 2.984328 3.762222 2.622399 10 H 4.068902 5.015709 3.716858 4.499407 3.087013 11 C 2.984328 3.716858 2.324849 2.777034 2.128585 12 H 3.762222 4.499407 2.777034 2.987618 2.355938 13 H 2.622399 3.087013 2.128585 2.355938 2.420048 14 C 2.984328 3.716858 3.365015 4.255700 3.287010 15 H 2.622399 3.087013 3.287010 4.071064 3.536477 16 H 3.762222 4.499407 4.255700 5.215150 4.071064 6 7 8 9 10 6 C 0.000000 7 H 1.053832 0.000000 8 H 1.072181 1.810710 0.000000 9 C 2.984328 2.622399 3.762222 0.000000 10 H 3.716858 3.087013 4.499407 1.076163 0.000000 11 C 3.365015 3.287010 4.255700 1.375090 2.103639 12 H 4.255700 4.071064 5.215150 2.140094 2.435754 13 H 3.287010 3.536477 4.071064 2.124096 3.049977 14 C 2.324849 2.128585 2.777034 1.375090 2.103639 15 H 2.128585 2.420048 2.355938 2.124096 3.049977 16 H 2.777034 2.355938 2.987618 2.140094 2.435754 11 12 13 14 15 11 C 0.000000 12 H 1.072181 0.000000 13 H 1.053832 1.810710 0.000000 14 C 2.432776 3.398329 2.717375 0.000000 15 H 2.717375 3.781770 2.578767 1.053832 0.000000 16 H 3.398329 4.274567 3.781770 1.072181 1.810710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978320 1.269095 0.000000 2 1 0 0.896495 2.342142 0.000000 3 6 0 0.978320 0.627791 1.216388 4 1 0 0.923482 1.174158 2.137284 5 1 0 1.137970 -0.411317 1.289384 6 6 0 0.978320 0.627791 -1.216388 7 1 0 1.137970 -0.411317 -1.289384 8 1 0 0.923482 1.174158 -2.137284 9 6 0 -0.978320 -1.269095 0.000000 10 1 0 -0.896495 -2.342142 0.000000 11 6 0 -0.978320 -0.627791 1.216388 12 1 0 -0.923482 -1.174158 2.137284 13 1 0 -1.137970 0.411317 1.289384 14 6 0 -0.978320 -0.627791 -1.216388 15 1 0 -1.137970 0.411317 -1.289384 16 1 0 -0.923482 -1.174158 -2.137284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7171291 3.2804158 2.1128058 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9333824976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.95D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000000 0.000000 0.012358 Ang= 1.42 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.561404153 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0012 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 0.001534590 0.005134388 0.000000000 2 1 -0.002631601 -0.001811709 0.000000000 3 6 0.001748672 -0.008327475 -0.002441773 4 1 0.000006474 0.000703533 -0.000189566 5 1 0.023673566 0.008878725 0.002261152 6 6 0.001748672 -0.008327475 0.002441773 7 1 0.023673566 0.008878725 -0.002261152 8 1 0.000006474 0.000703533 0.000189566 9 6 -0.001534590 -0.005134388 0.000000000 10 1 0.002631601 0.001811709 0.000000000 11 6 -0.001748672 0.008327475 -0.002441773 12 1 -0.000006474 -0.000703533 -0.000189566 13 1 -0.023673566 -0.008878725 0.002261152 14 6 -0.001748672 0.008327475 0.002441773 15 1 -0.023673566 -0.008878725 -0.002261152 16 1 -0.000006474 -0.000703533 0.000189566 ------------------------------------------------------------------- Cartesian Forces: Max 0.023673566 RMS 0.007867350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014385845 RMS 0.003480188 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17779 -0.00214 0.00735 0.00831 0.00871 Eigenvalues --- 0.01063 0.01773 0.01821 0.02054 0.02429 Eigenvalues --- 0.02568 0.02747 0.03044 0.03620 0.04252 Eigenvalues --- 0.05340 0.06322 0.07333 0.07615 0.07954 Eigenvalues --- 0.08464 0.08683 0.08891 0.09408 0.12507 Eigenvalues --- 0.12826 0.17939 0.18150 0.18866 0.21269 Eigenvalues --- 0.25194 0.32069 0.34166 0.34270 0.40082 Eigenvalues --- 0.40375 0.40493 0.40504 0.40519 0.40544 Eigenvalues --- 0.40732 0.45126 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.30823 -0.30823 0.30709 0.30709 0.24415 R2 R15 R3 A9 A25 1 0.24415 -0.24082 -0.24082 -0.14303 -0.14303 RFO step: Lambda0=1.999822977D-05 Lambda=-3.31415625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.03404077 RMS(Int)= 0.00072251 Iteration 2 RMS(Cart)= 0.00085575 RMS(Int)= 0.00021423 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00021423 ClnCor: largest displacement from symmetrization is 1.07D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 0.00028 0.00000 0.00035 0.00034 2.03400 R2 2.59854 0.00040 0.00000 -0.00021 0.00024 2.59878 R3 2.59854 0.00051 0.00000 0.00284 0.00024 2.59878 R4 2.02613 0.00011 0.00000 0.00023 0.00023 2.02636 R5 1.99145 -0.00100 0.00000 -0.00250 -0.00224 1.98921 R6 4.02244 0.00406 0.00000 0.05253 0.05292 4.07537 R7 4.02244 0.00406 0.00000 0.05253 0.05292 4.07537 R8 4.57323 0.01439 0.00000 0.18200 0.18107 4.75430 R9 1.99145 0.00260 0.00000 0.00201 -0.00224 1.98921 R10 2.02613 0.00011 0.00000 0.00017 0.00023 2.02636 R11 4.02244 0.01021 0.00000 0.05877 0.05292 4.07537 R12 4.02244 0.01021 0.00000 0.05877 0.05292 4.07537 R13 2.03365 0.00028 0.00000 0.00035 0.00034 2.03400 R14 2.59854 0.00040 0.00000 -0.00021 0.00024 2.59878 R15 2.59854 0.00051 0.00000 0.00284 0.00024 2.59878 R16 2.02613 0.00011 0.00000 0.00023 0.00023 2.02636 R17 1.99145 -0.00100 0.00000 -0.00250 -0.00224 1.98921 R18 1.99145 0.00260 0.00000 0.00201 -0.00224 1.98921 R19 2.02613 0.00011 0.00000 0.00017 0.00023 2.02636 A1 2.05446 0.00030 0.00000 0.00059 -0.00040 2.05406 A2 2.05446 0.00035 0.00000 0.00036 -0.00040 2.05406 A3 2.17122 -0.00067 0.00000 -0.00178 -0.00009 2.17113 A4 2.12013 -0.00067 0.00000 -0.00251 -0.00270 2.11742 A5 2.11897 0.00059 0.00000 0.00082 0.00038 2.11935 A6 1.64864 -0.00148 0.00000 -0.01944 -0.01975 1.62889 A7 2.03837 -0.00022 0.00000 -0.00256 -0.00274 2.03563 A8 1.54231 -0.00226 0.00000 -0.02000 -0.02004 1.52228 A9 1.51805 -0.00647 0.00000 -0.07811 -0.07848 1.43958 A10 2.11897 0.00035 0.00000 0.00206 0.00038 2.11935 A11 2.12013 -0.00076 0.00000 -0.00363 -0.00270 2.11742 A12 1.64864 -0.00292 0.00000 -0.02147 -0.01975 1.62889 A13 2.03837 0.00004 0.00000 -0.00307 -0.00274 2.03563 A14 1.61878 0.00846 0.00000 0.08409 0.07803 1.69681 A15 1.54231 -0.00222 0.00000 -0.02096 -0.02004 1.52228 A16 1.51805 -0.00848 0.00000 -0.08450 -0.07848 1.43958 A17 2.05446 0.00030 0.00000 0.00059 -0.00040 2.05406 A18 2.05446 0.00035 0.00000 0.00036 -0.00040 2.05406 A19 2.17122 -0.00067 0.00000 -0.00178 -0.00009 2.17113 A20 1.64864 -0.00148 0.00000 -0.01944 -0.01975 1.62889 A21 1.54231 -0.00226 0.00000 -0.02000 -0.02004 1.52228 A22 2.12013 -0.00067 0.00000 -0.00251 -0.00270 2.11742 A23 2.11897 0.00059 0.00000 0.00082 0.00038 2.11935 A24 2.03837 -0.00022 0.00000 -0.00256 -0.00274 2.03563 A25 1.51805 -0.00647 0.00000 -0.07811 -0.07848 1.43958 A26 1.64864 -0.00292 0.00000 -0.02147 -0.01975 1.62889 A27 1.61878 0.00846 0.00000 0.08409 0.07803 1.69681 A28 1.54231 -0.00222 0.00000 -0.02096 -0.02004 1.52228 A29 2.11897 0.00035 0.00000 0.00206 0.00038 2.11935 A30 2.12013 -0.00076 0.00000 -0.00363 -0.00270 2.11742 A31 2.03837 0.00004 0.00000 -0.00307 -0.00274 2.03563 A32 1.51805 -0.00848 0.00000 -0.08450 -0.07848 1.43958 D1 -0.02599 -0.00094 0.00000 -0.01626 -0.01620 -0.04219 D2 -3.04913 0.00216 0.00000 0.02779 0.02799 -3.02114 D3 1.55907 -0.00456 0.00000 -0.05191 -0.05194 1.50712 D4 -3.08159 -0.00068 0.00000 -0.00462 -0.00444 -3.08602 D5 0.17845 0.00242 0.00000 0.03942 0.03976 0.21821 D6 -1.49654 -0.00430 0.00000 -0.04027 -0.04018 -1.53671 D7 3.04913 -0.00319 0.00000 -0.03107 -0.02799 3.02114 D8 0.02599 0.00057 0.00000 0.01698 0.01620 0.04219 D9 -1.55907 0.00503 0.00000 0.05511 0.05194 -1.50712 D10 -0.17845 -0.00345 0.00000 -0.04270 -0.03976 -0.21821 D11 3.08159 0.00030 0.00000 0.00536 0.00444 3.08602 D12 1.49654 0.00477 0.00000 0.04348 0.04018 1.53671 D13 -1.62311 -0.00187 0.00000 -0.02261 -0.02282 -1.64593 D14 1.63162 0.00113 0.00000 0.01947 0.01941 1.65103 D15 1.98719 0.00012 0.00000 0.00051 0.00010 1.98730 D16 -2.17636 -0.00074 0.00000 -0.00376 -0.00366 -2.18002 D17 1.98719 0.00012 0.00000 0.00051 0.00010 1.98730 D18 -2.17636 -0.00074 0.00000 -0.00376 -0.00366 -2.18002 D19 1.62311 0.00175 0.00000 0.02453 0.02282 1.64593 D20 -1.63162 -0.00189 0.00000 -0.02143 -0.01941 -1.65103 D21 -0.06852 -0.00011 0.00000 -0.00263 -0.00288 -0.07140 D22 -1.98719 -0.00068 0.00000 -0.00279 -0.00010 -1.98730 D23 0.13874 0.00039 0.00000 0.00726 0.00793 0.14667 D24 2.17636 0.00028 0.00000 0.00271 0.00366 2.18002 D25 -1.98719 -0.00068 0.00000 -0.00279 -0.00010 -1.98730 D26 0.13874 0.00039 0.00000 0.00726 0.00793 0.14667 D27 2.17636 0.00028 0.00000 0.00271 0.00366 2.18002 D28 1.55907 -0.00456 0.00000 -0.05191 -0.05194 1.50712 D29 -0.02599 -0.00094 0.00000 -0.01626 -0.01620 -0.04219 D30 -3.04913 0.00216 0.00000 0.02779 0.02799 -3.02114 D31 -1.49654 -0.00430 0.00000 -0.04027 -0.04018 -1.53671 D32 -3.08159 -0.00068 0.00000 -0.00462 -0.00444 -3.08602 D33 0.17845 0.00242 0.00000 0.03942 0.03976 0.21821 D34 -1.55907 0.00503 0.00000 0.05511 0.05194 -1.50712 D35 3.04913 -0.00319 0.00000 -0.03107 -0.02799 3.02114 D36 0.02599 0.00057 0.00000 0.01698 0.01620 0.04219 D37 1.49654 0.00477 0.00000 0.04348 0.04018 1.53671 D38 -0.17845 -0.00345 0.00000 -0.04270 -0.03976 -0.21821 D39 3.08159 0.00030 0.00000 0.00536 0.00444 3.08602 D40 -1.62311 -0.00187 0.00000 -0.02261 -0.02282 -1.64593 D41 1.63162 0.00113 0.00000 0.01947 0.01941 1.65103 D42 -0.06852 -0.00011 0.00000 -0.00263 -0.00288 -0.07140 D43 1.62311 0.00175 0.00000 0.02453 0.02282 1.64593 D44 -1.63162 -0.00189 0.00000 -0.02143 -0.01941 -1.65103 Item Value Threshold Converged? Maximum Force 0.014386 0.000450 NO RMS Force 0.003480 0.000300 NO Maximum Displacement 0.112144 0.001800 NO RMS Displacement 0.033614 0.001200 NO Predicted change in Energy=-1.105898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067522 1.561703 0.000000 2 1 0 -0.642051 2.371038 0.000000 3 6 0 0.447107 1.044661 1.216469 4 1 0 0.081153 1.457162 2.136118 5 1 0 1.214395 0.328088 1.293009 6 6 0 0.447107 1.044661 -1.216469 7 1 0 1.214395 0.328088 -1.293009 8 1 0 0.081153 1.457162 -2.136118 9 6 0 -0.067522 -1.561703 0.000000 10 1 0 0.642051 -2.371038 0.000000 11 6 0 -0.447107 -1.044661 1.216469 12 1 0 -0.081153 -1.457162 2.136118 13 1 0 -1.214395 -0.328088 1.293009 14 6 0 -0.447107 -1.044661 -1.216469 15 1 0 -1.214395 -0.328088 -1.293009 16 1 0 -0.081153 -1.457162 -2.136118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076345 0.000000 3 C 1.375214 2.103649 0.000000 4 H 2.138718 2.433350 1.072303 0.000000 5 H 2.123440 3.048264 1.052647 1.808280 0.000000 6 C 1.375214 2.103649 2.432938 3.397634 2.720236 7 H 2.123440 3.048264 2.720236 3.783907 2.586018 8 H 2.138718 2.433350 3.397634 4.272235 3.783907 9 C 3.126323 3.974486 2.921946 3.701168 2.624212 10 H 3.974486 4.912862 3.631088 4.419584 3.047086 11 C 2.921946 3.631088 2.272638 2.717339 2.156591 12 H 3.701168 4.419584 2.717339 2.918840 2.361439 13 H 2.624212 3.047086 2.156591 2.361439 2.515867 14 C 2.921946 3.631088 3.329275 4.216398 3.307946 15 H 2.624212 3.047086 3.307946 4.077312 3.607918 16 H 3.701168 4.419584 4.216398 5.174130 4.077312 6 7 8 9 10 6 C 0.000000 7 H 1.052647 0.000000 8 H 1.072303 1.808280 0.000000 9 C 2.921946 2.624212 3.701168 0.000000 10 H 3.631088 3.047086 4.419584 1.076345 0.000000 11 C 3.329275 3.307946 4.216398 1.375214 2.103649 12 H 4.216398 4.077312 5.174130 2.138718 2.433350 13 H 3.307946 3.607918 4.077312 2.123440 3.048264 14 C 2.272638 2.156591 2.717339 1.375214 2.103649 15 H 2.156591 2.515867 2.361439 2.123440 3.048264 16 H 2.717339 2.361439 2.918840 2.138718 2.433350 11 12 13 14 15 11 C 0.000000 12 H 1.072303 0.000000 13 H 1.052647 1.808280 0.000000 14 C 2.432938 3.397634 2.720236 0.000000 15 H 2.720236 3.783907 2.586018 1.052647 0.000000 16 H 3.397634 4.272235 3.783907 1.072303 1.808280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978630 1.218917 0.000000 2 1 0 0.885606 2.291234 0.000000 3 6 0 0.978630 0.577499 1.216469 4 1 0 0.927752 1.126580 2.136118 5 1 0 1.173073 -0.454199 1.293009 6 6 0 0.978630 0.577499 -1.216469 7 1 0 1.173073 -0.454199 -1.293009 8 1 0 0.927752 1.126580 -2.136118 9 6 0 -0.978630 -1.218917 0.000000 10 1 0 -0.885606 -2.291234 0.000000 11 6 0 -0.978630 -0.577499 1.216469 12 1 0 -0.927752 -1.126580 2.136118 13 1 0 -1.173073 0.454199 1.293009 14 6 0 -0.978630 -0.577499 -1.216469 15 1 0 -1.173073 0.454199 -1.293009 16 1 0 -0.927752 -1.126580 -2.136118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6851626 3.4205025 2.1763720 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3346066218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.98D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000000 0.000000 0.012111 Ang= 1.39 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.572404834 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0011 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 0.002470537 0.007457943 0.000000000 2 1 -0.002798196 -0.002136234 0.000000000 3 6 0.000071147 -0.010274351 -0.002405158 4 1 0.000293171 0.000930365 -0.000159454 5 1 0.023684032 0.008616994 0.002232043 6 6 0.000071147 -0.010274351 0.002405158 7 1 0.023684032 0.008616994 -0.002232043 8 1 0.000293171 0.000930365 0.000159454 9 6 -0.002470537 -0.007457943 0.000000000 10 1 0.002798196 0.002136234 0.000000000 11 6 -0.000071147 0.010274351 -0.002405158 12 1 -0.000293171 -0.000930365 -0.000159454 13 1 -0.023684032 -0.008616994 0.002232043 14 6 -0.000071147 0.010274351 0.002405158 15 1 -0.023684032 -0.008616994 -0.002232043 16 1 -0.000293171 -0.000930365 0.000159454 ------------------------------------------------------------------- Cartesian Forces: Max 0.023684032 RMS 0.008111494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014191724 RMS 0.003474487 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17732 -0.00138 0.00732 0.00828 0.00869 Eigenvalues --- 0.01064 0.01772 0.01835 0.02036 0.02407 Eigenvalues --- 0.02541 0.02723 0.03044 0.03563 0.04164 Eigenvalues --- 0.05286 0.06249 0.07214 0.07524 0.07866 Eigenvalues --- 0.08379 0.08593 0.08872 0.09206 0.12477 Eigenvalues --- 0.12803 0.17709 0.18009 0.18380 0.20825 Eigenvalues --- 0.25102 0.32053 0.34060 0.34210 0.40052 Eigenvalues --- 0.40374 0.40495 0.40504 0.40517 0.40523 Eigenvalues --- 0.40730 0.45123 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 0.30549 0.30549 -0.30493 -0.30493 0.24358 R2 R15 R3 A9 A25 1 0.24358 -0.24030 -0.24030 -0.14300 -0.14300 RFO step: Lambda0=2.166106828D-05 Lambda=-3.25841820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.03529983 RMS(Int)= 0.00077367 Iteration 2 RMS(Cart)= 0.00087987 RMS(Int)= 0.00023999 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00023999 ClnCor: largest displacement from symmetrization is 1.01D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 0.00024 0.00000 0.00025 0.00024 2.03424 R2 2.59878 0.00071 0.00000 0.00022 0.00088 2.59966 R3 2.59878 0.00079 0.00000 0.00350 0.00088 2.59966 R4 2.02636 0.00012 0.00000 0.00033 0.00033 2.02668 R5 1.98921 -0.00038 0.00000 -0.00088 -0.00055 1.98866 R6 4.07537 0.00357 0.00000 0.04949 0.04994 4.12531 R7 4.07537 0.00357 0.00000 0.04949 0.04994 4.12531 R8 4.75430 0.01419 0.00000 0.18070 0.17965 4.93395 R9 1.98921 0.00349 0.00000 0.00413 -0.00055 1.98866 R10 2.02636 0.00012 0.00000 0.00027 0.00033 2.02668 R11 4.07537 0.00969 0.00000 0.05519 0.04994 4.12531 R12 4.07537 0.00969 0.00000 0.05519 0.04994 4.12531 R13 2.03400 0.00024 0.00000 0.00025 0.00024 2.03424 R14 2.59878 0.00071 0.00000 0.00022 0.00088 2.59966 R15 2.59878 0.00079 0.00000 0.00350 0.00088 2.59966 R16 2.02636 0.00012 0.00000 0.00033 0.00033 2.02668 R17 1.98921 -0.00038 0.00000 -0.00088 -0.00055 1.98866 R18 1.98921 0.00349 0.00000 0.00413 -0.00055 1.98866 R19 2.02636 0.00012 0.00000 0.00027 0.00033 2.02668 A1 2.05406 0.00050 0.00000 0.00178 0.00081 2.05487 A2 2.05406 0.00055 0.00000 0.00149 0.00081 2.05487 A3 2.17113 -0.00110 0.00000 -0.00461 -0.00308 2.16805 A4 2.11742 -0.00080 0.00000 -0.00219 -0.00238 2.11504 A5 2.11935 0.00066 0.00000 -0.00074 -0.00135 2.11800 A6 1.62889 -0.00142 0.00000 -0.01891 -0.01926 1.60963 A7 2.03563 -0.00034 0.00000 -0.00377 -0.00404 2.03159 A8 1.52228 -0.00213 0.00000 -0.01810 -0.01810 1.50417 A9 1.43958 -0.00665 0.00000 -0.08072 -0.08114 1.35844 A10 2.11935 0.00039 0.00000 0.00070 -0.00135 2.11800 A11 2.11742 -0.00085 0.00000 -0.00316 -0.00238 2.11504 A12 1.62889 -0.00278 0.00000 -0.02072 -0.01926 1.60963 A13 2.03563 -0.00010 0.00000 -0.00471 -0.00404 2.03159 A14 1.69681 0.00845 0.00000 0.08614 0.08090 1.77772 A15 1.52228 -0.00207 0.00000 -0.01903 -0.01810 1.50417 A16 1.43958 -0.00847 0.00000 -0.08640 -0.08114 1.35844 A17 2.05406 0.00050 0.00000 0.00178 0.00081 2.05487 A18 2.05406 0.00055 0.00000 0.00149 0.00081 2.05487 A19 2.17113 -0.00110 0.00000 -0.00461 -0.00308 2.16805 A20 1.62889 -0.00142 0.00000 -0.01891 -0.01926 1.60963 A21 1.52228 -0.00213 0.00000 -0.01810 -0.01810 1.50417 A22 2.11742 -0.00080 0.00000 -0.00219 -0.00238 2.11504 A23 2.11935 0.00066 0.00000 -0.00074 -0.00135 2.11800 A24 2.03563 -0.00034 0.00000 -0.00377 -0.00404 2.03159 A25 1.43958 -0.00665 0.00000 -0.08072 -0.08114 1.35844 A26 1.62889 -0.00278 0.00000 -0.02072 -0.01926 1.60963 A27 1.69681 0.00845 0.00000 0.08614 0.08090 1.77772 A28 1.52228 -0.00207 0.00000 -0.01903 -0.01810 1.50417 A29 2.11935 0.00039 0.00000 0.00070 -0.00135 2.11800 A30 2.11742 -0.00085 0.00000 -0.00316 -0.00238 2.11504 A31 2.03563 -0.00010 0.00000 -0.00471 -0.00404 2.03159 A32 1.43958 -0.00847 0.00000 -0.08640 -0.08114 1.35844 D1 -0.04219 -0.00128 0.00000 -0.02097 -0.02089 -0.06308 D2 -3.02114 0.00234 0.00000 0.02949 0.02969 -2.99145 D3 1.50712 -0.00468 0.00000 -0.05376 -0.05379 1.45333 D4 -3.08602 -0.00069 0.00000 -0.00453 -0.00437 -3.09040 D5 0.21821 0.00294 0.00000 0.04593 0.04621 0.26442 D6 -1.53671 -0.00408 0.00000 -0.03732 -0.03728 -1.57399 D7 3.02114 -0.00324 0.00000 -0.03217 -0.02969 2.99145 D8 0.04219 0.00092 0.00000 0.02187 0.02089 0.06308 D9 -1.50712 0.00508 0.00000 0.05689 0.05379 -1.45333 D10 -0.21821 -0.00384 0.00000 -0.04860 -0.04621 -0.26442 D11 3.08602 0.00033 0.00000 0.00544 0.00437 3.09040 D12 1.53671 0.00448 0.00000 0.04046 0.03728 1.57399 D13 -1.64593 -0.00222 0.00000 -0.02697 -0.02709 -1.67302 D14 1.65103 0.00130 0.00000 0.02111 0.02106 1.67209 D15 1.98730 0.00034 0.00000 0.00265 0.00225 1.98955 D16 -2.18002 -0.00052 0.00000 0.00016 0.00020 -2.17982 D17 1.98730 0.00034 0.00000 0.00265 0.00225 1.98955 D18 -2.18002 -0.00052 0.00000 0.00016 0.00020 -2.17982 D19 1.64593 0.00202 0.00000 0.02850 0.02709 1.67302 D20 -1.65103 -0.00203 0.00000 -0.02302 -0.02106 -1.67209 D21 -0.07140 -0.00013 0.00000 -0.00178 -0.00162 -0.07302 D22 -1.98730 -0.00078 0.00000 -0.00429 -0.00225 -1.98955 D23 0.14667 0.00036 0.00000 0.00537 0.00525 0.15192 D24 2.18002 0.00009 0.00000 -0.00084 -0.00020 2.17982 D25 -1.98730 -0.00078 0.00000 -0.00429 -0.00225 -1.98955 D26 0.14667 0.00036 0.00000 0.00537 0.00525 0.15192 D27 2.18002 0.00009 0.00000 -0.00084 -0.00020 2.17982 D28 1.50712 -0.00468 0.00000 -0.05376 -0.05379 1.45333 D29 -0.04219 -0.00128 0.00000 -0.02097 -0.02089 -0.06308 D30 -3.02114 0.00234 0.00000 0.02949 0.02969 -2.99145 D31 -1.53671 -0.00408 0.00000 -0.03732 -0.03728 -1.57399 D32 -3.08602 -0.00069 0.00000 -0.00453 -0.00437 -3.09040 D33 0.21821 0.00294 0.00000 0.04593 0.04621 0.26442 D34 -1.50712 0.00508 0.00000 0.05689 0.05379 -1.45333 D35 3.02114 -0.00324 0.00000 -0.03217 -0.02969 2.99145 D36 0.04219 0.00092 0.00000 0.02187 0.02089 0.06308 D37 1.53671 0.00448 0.00000 0.04046 0.03728 1.57399 D38 -0.21821 -0.00384 0.00000 -0.04860 -0.04621 -0.26442 D39 3.08602 0.00033 0.00000 0.00544 0.00437 3.09040 D40 -1.64593 -0.00222 0.00000 -0.02697 -0.02709 -1.67302 D41 1.65103 0.00130 0.00000 0.02111 0.02106 1.67209 D42 -0.07140 -0.00013 0.00000 -0.00178 -0.00162 -0.07302 D43 1.64593 0.00202 0.00000 0.02850 0.02709 1.67302 D44 -1.65103 -0.00203 0.00000 -0.02302 -0.02106 -1.67209 Item Value Threshold Converged? Maximum Force 0.014192 0.000450 NO RMS Force 0.003474 0.000300 NO Maximum Displacement 0.116693 0.001800 NO RMS Displacement 0.034977 0.001200 NO Predicted change in Energy=-1.118304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067324 1.521670 0.000000 2 1 0 -0.666472 2.309287 0.000000 3 6 0 0.456222 1.008971 1.215892 4 1 0 0.086346 1.418899 2.135323 5 1 0 1.261487 0.335999 1.294056 6 6 0 0.456222 1.008971 -1.215892 7 1 0 1.261487 0.335999 -1.294056 8 1 0 0.086346 1.418899 -2.135323 9 6 0 -0.067324 -1.521670 0.000000 10 1 0 0.666472 -2.309287 0.000000 11 6 0 -0.456222 -1.008971 1.215892 12 1 0 -0.086346 -1.418899 2.135323 13 1 0 -1.261487 -0.335999 1.294056 14 6 0 -0.456222 -1.008971 -1.215892 15 1 0 -1.261487 -0.335999 -1.294056 16 1 0 -0.086346 -1.418899 -2.135323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076474 0.000000 3 C 1.375680 2.104675 0.000000 4 H 2.137880 2.432927 1.072475 0.000000 5 H 2.122833 3.047207 1.052355 1.805923 0.000000 6 C 1.375680 2.104675 2.431785 3.396395 2.720512 7 H 2.122833 3.047207 2.720512 3.783421 2.588112 8 H 2.137880 2.432927 3.396395 4.270647 3.783421 9 C 3.046318 3.877526 2.855983 3.637330 2.625120 10 H 3.877526 4.807075 3.540259 4.335380 3.004358 11 C 2.855983 3.540259 2.214643 2.652223 2.183020 12 H 3.637330 4.335380 2.652223 2.843048 2.367288 13 H 2.625120 3.004358 2.183020 2.367288 2.610934 14 C 2.855983 3.540259 3.289106 4.173677 3.325554 15 H 2.625120 3.004358 3.325554 4.081295 3.676317 16 H 3.637330 4.335380 4.173677 5.130433 4.081295 6 7 8 9 10 6 C 0.000000 7 H 1.052355 0.000000 8 H 1.072475 1.805923 0.000000 9 C 2.855983 2.625120 3.637330 0.000000 10 H 3.540259 3.004358 4.335380 1.076474 0.000000 11 C 3.289106 3.325554 4.173677 1.375680 2.104675 12 H 4.173677 4.081295 5.130433 2.137880 2.432927 13 H 3.325554 3.676317 4.081295 2.122833 3.047207 14 C 2.214643 2.183020 2.652223 1.375680 2.104675 15 H 2.183020 2.610934 2.367288 2.122833 3.047207 16 H 2.652223 2.367288 2.843048 2.137880 2.432927 11 12 13 14 15 11 C 0.000000 12 H 1.072475 0.000000 13 H 1.052355 1.805923 0.000000 14 C 2.431785 3.396395 2.720512 0.000000 15 H 2.720512 3.783421 2.588112 1.052355 0.000000 16 H 3.396395 4.270647 3.783421 1.072475 1.805923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973246 1.171668 0.000000 2 1 0 0.864601 2.242645 0.000000 3 6 0 0.973246 0.528160 1.215892 4 1 0 0.926292 1.078291 2.135323 5 1 0 1.208117 -0.494668 1.294056 6 6 0 0.973246 0.528160 -1.215892 7 1 0 1.208117 -0.494668 -1.294056 8 1 0 0.926292 1.078291 -2.135323 9 6 0 -0.973246 -1.171668 0.000000 10 1 0 -0.864601 -2.242645 0.000000 11 6 0 -0.973246 -0.528160 1.215892 12 1 0 -0.926292 -1.078291 2.135323 13 1 0 -1.208117 0.494668 1.294056 14 6 0 -0.973246 -0.528160 -1.215892 15 1 0 -1.208117 0.494668 -1.294056 16 1 0 -0.926292 -1.078291 -2.135323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6574586 3.5792503 2.2473583 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9205284843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.05D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000000 0.000000 0.010821 Ang= 1.24 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583415919 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0010 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 0.003545791 0.010210339 0.000000000 2 1 -0.002873424 -0.002446149 0.000000000 3 6 -0.001360583 -0.011779420 -0.002306622 4 1 0.000553230 0.001264809 -0.000148006 5 1 0.023149996 0.008463450 0.002149655 6 6 -0.001360583 -0.011779420 0.002306622 7 1 0.023149996 0.008463450 -0.002149655 8 1 0.000553230 0.001264809 0.000148006 9 6 -0.003545791 -0.010210339 0.000000000 10 1 0.002873424 0.002446149 0.000000000 11 6 0.001360583 0.011779420 -0.002306622 12 1 -0.000553230 -0.001264809 -0.000148006 13 1 -0.023149996 -0.008463450 0.002149655 14 6 0.001360583 0.011779420 0.002306622 15 1 -0.023149996 -0.008463450 -0.002149655 16 1 -0.000553230 -0.001264809 0.000148006 ------------------------------------------------------------------- Cartesian Forces: Max 0.023149996 RMS 0.008294372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013601947 RMS 0.003376990 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17678 0.00124 0.00728 0.00823 0.00867 Eigenvalues --- 0.01069 0.01762 0.01840 0.02010 0.02418 Eigenvalues --- 0.02516 0.02692 0.03046 0.03494 0.04059 Eigenvalues --- 0.05222 0.06163 0.07054 0.07410 0.07760 Eigenvalues --- 0.08271 0.08478 0.08880 0.08962 0.12439 Eigenvalues --- 0.12769 0.17375 0.17871 0.17880 0.20320 Eigenvalues --- 0.24994 0.32039 0.33930 0.34167 0.40015 Eigenvalues --- 0.40372 0.40495 0.40502 0.40503 0.40515 Eigenvalues --- 0.40727 0.45123 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 -0.30380 -0.30380 0.30174 0.30174 -0.24285 R2 R15 R3 A9 A25 1 -0.24285 0.23961 0.23961 0.14301 0.14301 RFO step: Lambda0=2.065861979D-05 Lambda=-2.99944201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.03513241 RMS(Int)= 0.00080831 Iteration 2 RMS(Cart)= 0.00088353 RMS(Int)= 0.00026481 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00026481 ClnCor: largest displacement from symmetrization is 9.92D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03424 0.00017 0.00000 0.00008 0.00008 2.03432 R2 2.59966 0.00105 0.00000 0.00095 0.00181 2.60146 R3 2.59966 0.00111 0.00000 0.00425 0.00181 2.60146 R4 2.02668 0.00017 0.00000 0.00053 0.00053 2.02722 R5 1.98866 0.00032 0.00000 0.00089 0.00125 1.98992 R6 4.12531 0.00344 0.00000 0.05110 0.05158 4.17689 R7 4.12531 0.00344 0.00000 0.05110 0.05158 4.17689 R8 4.93395 0.01360 0.00000 0.17964 0.17854 5.11249 R9 1.98866 0.00435 0.00000 0.00623 0.00125 1.98992 R10 2.02668 0.00017 0.00000 0.00050 0.00053 2.02722 R11 4.12531 0.00937 0.00000 0.05670 0.05158 4.17689 R12 4.12531 0.00937 0.00000 0.05670 0.05158 4.17689 R13 2.03424 0.00017 0.00000 0.00008 0.00008 2.03432 R14 2.59966 0.00105 0.00000 0.00095 0.00181 2.60146 R15 2.59966 0.00111 0.00000 0.00425 0.00181 2.60146 R16 2.02668 0.00017 0.00000 0.00053 0.00053 2.02722 R17 1.98866 0.00032 0.00000 0.00089 0.00125 1.98992 R18 1.98866 0.00435 0.00000 0.00623 0.00125 1.98992 R19 2.02668 0.00017 0.00000 0.00050 0.00053 2.02722 A1 2.05487 0.00072 0.00000 0.00323 0.00224 2.05710 A2 2.05487 0.00076 0.00000 0.00294 0.00224 2.05710 A3 2.16805 -0.00159 0.00000 -0.00841 -0.00696 2.16110 A4 2.11504 -0.00100 0.00000 -0.00268 -0.00285 2.11219 A5 2.11800 0.00072 0.00000 -0.00323 -0.00403 2.11396 A6 1.60963 -0.00120 0.00000 -0.01742 -0.01777 1.59186 A7 2.03159 -0.00042 0.00000 -0.00404 -0.00444 2.02715 A8 1.50417 -0.00182 0.00000 -0.01474 -0.01475 1.48942 A9 1.35844 -0.00636 0.00000 -0.08111 -0.08157 1.27686 A10 2.11800 0.00044 0.00000 -0.00103 -0.00403 2.11396 A11 2.11504 -0.00102 0.00000 -0.00370 -0.00285 2.11219 A12 1.60963 -0.00245 0.00000 -0.01883 -0.01777 1.59186 A13 2.03159 -0.00021 0.00000 -0.00577 -0.00444 2.02715 A14 1.77772 0.00798 0.00000 0.08626 0.08170 1.85941 A15 1.50417 -0.00175 0.00000 -0.01587 -0.01475 1.48942 A16 1.35844 -0.00800 0.00000 -0.08630 -0.08157 1.27686 A17 2.05487 0.00072 0.00000 0.00323 0.00224 2.05710 A18 2.05487 0.00076 0.00000 0.00294 0.00224 2.05710 A19 2.16805 -0.00159 0.00000 -0.00841 -0.00696 2.16110 A20 1.60963 -0.00120 0.00000 -0.01742 -0.01777 1.59186 A21 1.50417 -0.00182 0.00000 -0.01474 -0.01475 1.48942 A22 2.11504 -0.00100 0.00000 -0.00268 -0.00285 2.11219 A23 2.11800 0.00072 0.00000 -0.00323 -0.00403 2.11396 A24 2.03159 -0.00042 0.00000 -0.00404 -0.00444 2.02715 A25 1.35844 -0.00636 0.00000 -0.08111 -0.08157 1.27686 A26 1.60963 -0.00245 0.00000 -0.01883 -0.01777 1.59186 A27 1.77772 0.00798 0.00000 0.08626 0.08170 1.85941 A28 1.50417 -0.00175 0.00000 -0.01587 -0.01475 1.48942 A29 2.11800 0.00044 0.00000 -0.00103 -0.00403 2.11396 A30 2.11504 -0.00102 0.00000 -0.00370 -0.00285 2.11219 A31 2.03159 -0.00021 0.00000 -0.00577 -0.00444 2.02715 A32 1.35844 -0.00800 0.00000 -0.08630 -0.08157 1.27686 D1 -0.06308 -0.00166 0.00000 -0.02698 -0.02686 -0.08994 D2 -2.99145 0.00236 0.00000 0.02999 0.03016 -2.96130 D3 1.45333 -0.00451 0.00000 -0.05475 -0.05476 1.39857 D4 -3.09040 -0.00062 0.00000 -0.00362 -0.00342 -3.09382 D5 0.26442 0.00340 0.00000 0.05334 0.05359 0.31801 D6 -1.57399 -0.00348 0.00000 -0.03139 -0.03133 -1.60532 D7 2.99145 -0.00314 0.00000 -0.03235 -0.03016 2.96130 D8 0.06308 0.00133 0.00000 0.02799 0.02686 0.08994 D9 -1.45333 0.00487 0.00000 0.05793 0.05476 -1.39857 D10 -0.26442 -0.00418 0.00000 -0.05568 -0.05359 -0.31801 D11 3.09040 0.00029 0.00000 0.00465 0.00342 3.09382 D12 1.57399 0.00383 0.00000 0.03459 0.03133 1.60532 D13 -1.67302 -0.00249 0.00000 -0.03166 -0.03163 -1.70466 D14 1.67209 0.00142 0.00000 0.02255 0.02255 1.69464 D15 1.98955 0.00058 0.00000 0.00593 0.00558 1.99513 D16 -2.17982 -0.00036 0.00000 0.00412 0.00408 -2.17574 D17 1.98955 0.00058 0.00000 0.00593 0.00558 1.99513 D18 -2.17982 -0.00036 0.00000 0.00412 0.00408 -2.17574 D19 1.67302 0.00226 0.00000 0.03287 0.03163 1.70466 D20 -1.67209 -0.00211 0.00000 -0.02452 -0.02255 -1.69464 D21 -0.07302 -0.00014 0.00000 -0.00052 0.00050 -0.07252 D22 -1.98955 -0.00093 0.00000 -0.00665 -0.00558 -1.99513 D23 0.15192 0.00031 0.00000 0.00272 0.00076 0.15268 D24 2.17982 -0.00003 0.00000 -0.00388 -0.00408 2.17574 D25 -1.98955 -0.00093 0.00000 -0.00665 -0.00558 -1.99513 D26 0.15192 0.00031 0.00000 0.00272 0.00076 0.15268 D27 2.17982 -0.00003 0.00000 -0.00388 -0.00408 2.17574 D28 1.45333 -0.00451 0.00000 -0.05475 -0.05476 1.39857 D29 -0.06308 -0.00166 0.00000 -0.02698 -0.02686 -0.08994 D30 -2.99145 0.00236 0.00000 0.02999 0.03016 -2.96130 D31 -1.57399 -0.00348 0.00000 -0.03139 -0.03133 -1.60532 D32 -3.09040 -0.00062 0.00000 -0.00362 -0.00342 -3.09382 D33 0.26442 0.00340 0.00000 0.05334 0.05359 0.31801 D34 -1.45333 0.00487 0.00000 0.05793 0.05476 -1.39857 D35 2.99145 -0.00314 0.00000 -0.03235 -0.03016 2.96130 D36 0.06308 0.00133 0.00000 0.02799 0.02686 0.08994 D37 1.57399 0.00383 0.00000 0.03459 0.03133 1.60532 D38 -0.26442 -0.00418 0.00000 -0.05568 -0.05359 -0.31801 D39 3.09040 0.00029 0.00000 0.00465 0.00342 3.09382 D40 -1.67302 -0.00249 0.00000 -0.03166 -0.03163 -1.70466 D41 1.67209 0.00142 0.00000 0.02255 0.02255 1.69464 D42 -0.07302 -0.00014 0.00000 -0.00052 0.00050 -0.07252 D43 1.67302 0.00226 0.00000 0.03287 0.03163 1.70466 D44 -1.67209 -0.00211 0.00000 -0.02452 -0.02255 -1.69464 Item Value Threshold Converged? Maximum Force 0.013602 0.000450 NO RMS Force 0.003377 0.000300 NO Maximum Displacement 0.114926 0.001800 NO RMS Displacement 0.034868 0.001200 NO Predicted change in Energy=-1.081467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067469 1.484370 0.000000 2 1 0 -0.690845 2.248471 0.000000 3 6 0 0.464849 0.972286 1.214490 4 1 0 0.093075 1.379759 2.134576 5 1 0 1.307751 0.345838 1.291469 6 6 0 0.464849 0.972286 -1.214490 7 1 0 1.307751 0.345838 -1.291469 8 1 0 0.093075 1.379759 -2.134576 9 6 0 -0.067469 -1.484370 0.000000 10 1 0 0.690845 -2.248471 0.000000 11 6 0 -0.464849 -0.972286 1.214490 12 1 0 -0.093075 -1.379759 2.134576 13 1 0 -1.307751 -0.345838 1.291469 14 6 0 -0.464849 -0.972286 -1.214490 15 1 0 -1.307751 -0.345838 -1.291469 16 1 0 -0.093075 -1.379759 -2.134576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.376636 2.106955 0.000000 4 H 2.137292 2.434257 1.072757 0.000000 5 H 2.121897 3.046685 1.053018 1.804234 0.000000 6 C 1.376636 2.106955 2.428980 3.394185 2.717122 7 H 2.121897 3.046685 2.717122 3.779182 2.582938 8 H 2.137292 2.434257 3.394185 4.269153 3.779182 9 C 2.971805 3.784534 2.791685 3.575671 2.628456 10 H 3.784534 4.704418 3.449541 4.251799 2.962921 11 C 2.791685 3.449541 2.155388 2.586494 2.210314 12 H 3.575671 4.251799 2.586494 2.765789 2.377147 13 H 2.628456 2.962921 2.210314 2.377147 2.705415 14 C 2.791685 3.449541 3.247405 4.130332 3.340567 15 H 2.628456 2.962921 3.340567 4.083844 3.740432 16 H 3.575671 4.251799 4.130332 5.086772 4.083844 6 7 8 9 10 6 C 0.000000 7 H 1.053018 0.000000 8 H 1.072757 1.804234 0.000000 9 C 2.791685 2.628456 3.575671 0.000000 10 H 3.449541 2.962921 4.251799 1.076518 0.000000 11 C 3.247405 3.340567 4.130332 1.376636 2.106955 12 H 4.130332 4.083844 5.086772 2.137292 2.434257 13 H 3.340567 3.740432 4.083844 2.121897 3.046685 14 C 2.155388 2.210314 2.586494 1.376636 2.106955 15 H 2.210314 2.705415 2.377147 2.121897 3.046685 16 H 2.586494 2.377147 2.765789 2.137292 2.434257 11 12 13 14 15 11 C 0.000000 12 H 1.072757 0.000000 13 H 1.053018 1.804234 0.000000 14 C 2.428980 3.394185 2.717122 0.000000 15 H 2.717122 3.779182 2.582938 1.053018 0.000000 16 H 3.394185 4.269153 3.779182 1.072757 1.804234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963322 1.131334 0.000000 2 1 0 0.832676 2.199895 0.000000 3 6 0 0.963322 0.483152 1.214490 4 1 0 0.919417 1.032990 2.134576 5 1 0 1.245185 -0.528517 1.291469 6 6 0 0.963322 0.483152 -1.214490 7 1 0 1.245185 -0.528517 -1.291469 8 1 0 0.919417 1.032990 -2.134576 9 6 0 -0.963322 -1.131334 0.000000 10 1 0 -0.832676 -2.199895 0.000000 11 6 0 -0.963322 -0.483152 1.214490 12 1 0 -0.919417 -1.032990 2.134576 13 1 0 -1.245185 0.528517 1.291469 14 6 0 -0.963322 -0.483152 -1.214490 15 1 0 -1.245185 0.528517 -1.291469 16 1 0 -0.919417 -1.032990 -2.134576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6359021 3.7442010 2.3209666 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5547040248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.16D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 0.008633 Ang= 0.99 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593942887 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0010 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 0.004545460 0.013030984 0.000000000 2 1 -0.002791722 -0.002669149 0.000000000 3 6 -0.002721573 -0.012203698 -0.002163231 4 1 0.000862008 0.001646714 -0.000140029 5 1 0.021746282 0.007996133 0.002084900 6 6 -0.002721573 -0.012203698 0.002163231 7 1 0.021746282 0.007996133 -0.002084900 8 1 0.000862008 0.001646714 0.000140029 9 6 -0.004545460 -0.013030984 0.000000000 10 1 0.002791722 0.002669149 0.000000000 11 6 0.002721573 0.012203698 -0.002163231 12 1 -0.000862008 -0.001646714 -0.000140029 13 1 -0.021746282 -0.007996133 0.002084900 14 6 0.002721573 0.012203698 0.002163231 15 1 -0.021746282 -0.007996133 -0.002084900 16 1 -0.000862008 -0.001646714 0.000140029 ------------------------------------------------------------------- Cartesian Forces: Max 0.021746282 RMS 0.008207566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012375157 RMS 0.003127240 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17621 0.00468 0.00723 0.00817 0.00863 Eigenvalues --- 0.01079 0.01745 0.01846 0.01977 0.02471 Eigenvalues --- 0.02516 0.02653 0.03052 0.03413 0.03940 Eigenvalues --- 0.05147 0.06067 0.06850 0.07274 0.07634 Eigenvalues --- 0.08132 0.08364 0.08687 0.08972 0.12387 Eigenvalues --- 0.12714 0.16846 0.17449 0.17731 0.19774 Eigenvalues --- 0.24876 0.32052 0.33789 0.34165 0.39968 Eigenvalues --- 0.40370 0.40481 0.40495 0.40502 0.40513 Eigenvalues --- 0.40725 0.45143 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 -0.30217 -0.30217 0.29877 0.29877 -0.24203 R2 R15 R3 A9 A25 1 -0.24203 0.23883 0.23883 0.14312 0.14312 RFO step: Lambda0=1.617238743D-05 Lambda=-2.51372558D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.03328945 RMS(Int)= 0.00085675 Iteration 2 RMS(Cart)= 0.00086594 RMS(Int)= 0.00031709 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00031709 ClnCor: largest displacement from symmetrization is 8.57D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00007 0.00000 -0.00017 -0.00017 2.03415 R2 2.60146 0.00145 0.00000 0.00229 0.00318 2.60465 R3 2.60146 0.00151 0.00000 0.00518 0.00318 2.60465 R4 2.02722 0.00021 0.00000 0.00074 0.00074 2.02796 R5 1.98992 0.00130 0.00000 0.00425 0.00462 1.99453 R6 4.17689 0.00353 0.00000 0.05669 0.05715 4.23404 R7 4.17689 0.00353 0.00000 0.05669 0.05715 4.23404 R8 5.11249 0.01238 0.00000 0.18017 0.17913 5.29162 R9 1.98992 0.00526 0.00000 0.00937 0.00462 1.99453 R10 2.02722 0.00021 0.00000 0.00072 0.00074 2.02796 R11 4.17689 0.00901 0.00000 0.06152 0.05715 4.23404 R12 4.17689 0.00901 0.00000 0.06152 0.05715 4.23404 R13 2.03432 0.00007 0.00000 -0.00017 -0.00017 2.03415 R14 2.60146 0.00145 0.00000 0.00229 0.00318 2.60465 R15 2.60146 0.00151 0.00000 0.00518 0.00318 2.60465 R16 2.02722 0.00021 0.00000 0.00074 0.00074 2.02796 R17 1.98992 0.00130 0.00000 0.00425 0.00462 1.99453 R18 1.98992 0.00526 0.00000 0.00937 0.00462 1.99453 R19 2.02722 0.00021 0.00000 0.00072 0.00074 2.02796 A1 2.05710 0.00093 0.00000 0.00466 0.00378 2.06089 A2 2.05710 0.00097 0.00000 0.00444 0.00378 2.06089 A3 2.16110 -0.00208 0.00000 -0.01312 -0.01214 2.14896 A4 2.11219 -0.00118 0.00000 -0.00303 -0.00328 2.10891 A5 2.11396 0.00081 0.00000 -0.00583 -0.00688 2.10708 A6 1.59186 -0.00075 0.00000 -0.01350 -0.01381 1.57805 A7 2.02715 -0.00055 0.00000 -0.00617 -0.00682 2.02033 A8 1.48942 -0.00126 0.00000 -0.00841 -0.00842 1.48101 A9 1.27686 -0.00538 0.00000 -0.07974 -0.08022 1.19665 A10 2.11396 0.00053 0.00000 -0.00368 -0.00688 2.10708 A11 2.11219 -0.00120 0.00000 -0.00373 -0.00328 2.10891 A12 1.59186 -0.00185 0.00000 -0.01450 -0.01381 1.57805 A13 2.02715 -0.00035 0.00000 -0.00821 -0.00682 2.02033 A14 1.85941 0.00684 0.00000 0.08402 0.08064 1.94005 A15 1.48942 -0.00122 0.00000 -0.00927 -0.00842 1.48101 A16 1.27686 -0.00685 0.00000 -0.08379 -0.08022 1.19665 A17 2.05710 0.00093 0.00000 0.00466 0.00378 2.06089 A18 2.05710 0.00097 0.00000 0.00444 0.00378 2.06089 A19 2.16110 -0.00208 0.00000 -0.01312 -0.01214 2.14896 A20 1.59186 -0.00075 0.00000 -0.01350 -0.01381 1.57805 A21 1.48942 -0.00126 0.00000 -0.00841 -0.00842 1.48101 A22 2.11219 -0.00118 0.00000 -0.00303 -0.00328 2.10891 A23 2.11396 0.00081 0.00000 -0.00583 -0.00688 2.10708 A24 2.02715 -0.00055 0.00000 -0.00617 -0.00682 2.02033 A25 1.27686 -0.00538 0.00000 -0.07974 -0.08022 1.19665 A26 1.59186 -0.00185 0.00000 -0.01450 -0.01381 1.57805 A27 1.85941 0.00684 0.00000 0.08402 0.08064 1.94005 A28 1.48942 -0.00122 0.00000 -0.00927 -0.00842 1.48101 A29 2.11396 0.00053 0.00000 -0.00368 -0.00688 2.10708 A30 2.11219 -0.00120 0.00000 -0.00373 -0.00328 2.10891 A31 2.02715 -0.00035 0.00000 -0.00821 -0.00682 2.02033 A32 1.27686 -0.00685 0.00000 -0.08379 -0.08022 1.19665 D1 -0.08994 -0.00204 0.00000 -0.03772 -0.03758 -0.12752 D2 -2.96130 0.00213 0.00000 0.02987 0.02998 -2.93132 D3 1.39857 -0.00393 0.00000 -0.05558 -0.05556 1.34301 D4 -3.09382 -0.00051 0.00000 -0.00314 -0.00295 -3.09677 D5 0.31801 0.00367 0.00000 0.06446 0.06461 0.38262 D6 -1.60532 -0.00239 0.00000 -0.02100 -0.02093 -1.62624 D7 2.96130 -0.00282 0.00000 -0.03164 -0.02998 2.93132 D8 0.08994 0.00177 0.00000 0.03885 0.03758 0.12752 D9 -1.39857 0.00427 0.00000 0.05829 0.05556 -1.34301 D10 -0.31801 -0.00435 0.00000 -0.06621 -0.06461 -0.38262 D11 3.09382 0.00023 0.00000 0.00428 0.00295 3.09677 D12 1.60532 0.00273 0.00000 0.02372 0.02093 1.62624 D13 -1.70466 -0.00259 0.00000 -0.03755 -0.03741 -1.74206 D14 1.69464 0.00150 0.00000 0.02645 0.02637 1.72100 D15 1.99513 0.00079 0.00000 0.00971 0.00951 2.00464 D16 -2.17574 -0.00030 0.00000 0.00798 0.00777 -2.16797 D17 1.99513 0.00079 0.00000 0.00971 0.00951 2.00464 D18 -2.17574 -0.00030 0.00000 0.00798 0.00777 -2.16797 D19 1.70466 0.00240 0.00000 0.03846 0.03741 1.74206 D20 -1.69464 -0.00211 0.00000 -0.02815 -0.02637 -1.72100 D21 -0.07252 -0.00017 0.00000 0.00103 0.00237 -0.07016 D22 -1.99513 -0.00110 0.00000 -0.00974 -0.00951 -2.00464 D23 0.15268 0.00028 0.00000 -0.00065 -0.00332 0.14936 D24 2.17574 -0.00008 0.00000 -0.00741 -0.00777 2.16797 D25 -1.99513 -0.00110 0.00000 -0.00974 -0.00951 -2.00464 D26 0.15268 0.00028 0.00000 -0.00065 -0.00332 0.14936 D27 2.17574 -0.00008 0.00000 -0.00741 -0.00777 2.16797 D28 1.39857 -0.00393 0.00000 -0.05558 -0.05556 1.34301 D29 -0.08994 -0.00204 0.00000 -0.03772 -0.03758 -0.12752 D30 -2.96130 0.00213 0.00000 0.02987 0.02998 -2.93132 D31 -1.60532 -0.00239 0.00000 -0.02100 -0.02093 -1.62624 D32 -3.09382 -0.00051 0.00000 -0.00314 -0.00295 -3.09677 D33 0.31801 0.00367 0.00000 0.06446 0.06461 0.38262 D34 -1.39857 0.00427 0.00000 0.05829 0.05556 -1.34301 D35 2.96130 -0.00282 0.00000 -0.03164 -0.02998 2.93132 D36 0.08994 0.00177 0.00000 0.03885 0.03758 0.12752 D37 1.60532 0.00273 0.00000 0.02372 0.02093 1.62624 D38 -0.31801 -0.00435 0.00000 -0.06621 -0.06461 -0.38262 D39 3.09382 0.00023 0.00000 0.00428 0.00295 3.09677 D40 -1.70466 -0.00259 0.00000 -0.03755 -0.03741 -1.74206 D41 1.69464 0.00150 0.00000 0.02645 0.02637 1.72100 D42 -0.07252 -0.00017 0.00000 0.00103 0.00237 -0.07016 D43 1.70466 0.00240 0.00000 0.03846 0.03741 1.74206 D44 -1.69464 -0.00211 0.00000 -0.02815 -0.02637 -1.72100 Item Value Threshold Converged? Maximum Force 0.012375 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.105086 0.001800 NO RMS Displacement 0.033148 0.001200 NO Predicted change in Energy=-9.885783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068763 1.454363 0.000000 2 1 0 -0.714379 2.192861 0.000000 3 6 0 0.472650 0.937004 1.212015 4 1 0 0.103144 1.343226 2.134021 5 1 0 1.353128 0.359624 1.285430 6 6 0 0.472650 0.937004 -1.212015 7 1 0 1.353128 0.359624 -1.285430 8 1 0 0.103144 1.343226 -2.134021 9 6 0 -0.068763 -1.454363 0.000000 10 1 0 0.714379 -2.192861 0.000000 11 6 0 -0.472650 -0.937004 1.212015 12 1 0 -0.103144 -1.343226 2.134021 13 1 0 -1.353128 -0.359624 1.285430 14 6 0 -0.472650 -0.937004 -1.212015 15 1 0 -1.353128 -0.359624 -1.285430 16 1 0 -0.103144 -1.343226 -2.134021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076426 0.000000 3 C 1.378319 2.110733 0.000000 4 H 2.137190 2.438087 1.073148 0.000000 5 H 2.121409 3.047569 1.055462 1.802787 0.000000 6 C 1.378319 2.110733 2.424029 3.390797 2.710321 7 H 2.121409 3.047569 2.710321 3.771284 2.570861 8 H 2.137190 2.438087 3.390797 4.268042 3.771284 9 C 2.911975 3.703926 2.735095 3.522798 2.639064 10 H 3.703926 4.612582 3.365037 4.175113 2.928398 11 C 2.735095 3.365037 2.098928 2.526081 2.240558 12 H 3.522798 4.175113 2.526081 2.694361 2.395941 13 H 2.639064 2.928398 2.240558 2.395941 2.800204 14 C 2.735095 3.365037 3.206465 4.089859 3.354392 15 H 2.639064 2.928398 3.354392 4.088163 3.801377 16 H 3.522798 4.175113 4.089859 5.047352 4.088163 6 7 8 9 10 6 C 0.000000 7 H 1.055462 0.000000 8 H 1.073148 1.802787 0.000000 9 C 2.735095 2.639064 3.522798 0.000000 10 H 3.365037 2.928398 4.175113 1.076426 0.000000 11 C 3.206465 3.354392 4.089859 1.378319 2.110733 12 H 4.089859 4.088163 5.047352 2.137190 2.438087 13 H 3.354392 3.801377 4.088163 2.121409 3.047569 14 C 2.098928 2.240558 2.526081 1.378319 2.110733 15 H 2.240558 2.800204 2.395941 2.121409 3.047569 16 H 2.526081 2.395941 2.694361 2.137190 2.438087 11 12 13 14 15 11 C 0.000000 12 H 1.073148 0.000000 13 H 1.055462 1.802787 0.000000 14 C 2.424029 3.390797 2.710321 0.000000 15 H 2.710321 3.771284 2.570861 1.055462 0.000000 16 H 3.390797 4.268042 3.771284 1.073148 1.802787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949159 1.104082 0.000000 2 1 0 0.786293 2.168115 0.000000 3 6 0 0.949159 0.447740 1.212015 4 1 0 0.907871 0.995322 2.134021 5 1 0 1.287896 -0.549189 1.285430 6 6 0 0.949159 0.447740 -1.212015 7 1 0 1.287896 -0.549189 -1.285430 8 1 0 0.907871 0.995322 -2.134021 9 6 0 -0.949159 -1.104082 0.000000 10 1 0 -0.786293 -2.168115 0.000000 11 6 0 -0.949159 -0.447740 1.212015 12 1 0 -0.907871 -0.995322 2.134021 13 1 0 -1.287896 0.549189 1.285430 14 6 0 -0.949159 -0.447740 -1.212015 15 1 0 -1.287896 0.549189 -1.285430 16 1 0 -0.907871 -0.995322 -2.134021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6223624 3.8970129 2.3904959 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0418105547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.34D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004619 Ang= 0.53 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603466875 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0009 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 0.005094390 0.014726061 0.000000000 2 1 -0.002474159 -0.002680165 0.000000000 3 6 -0.003231069 -0.011254569 -0.001720235 4 1 0.000996259 0.002017187 -0.000151147 5 1 0.018726668 0.007157352 0.001855840 6 6 -0.003231069 -0.011254569 0.001720235 7 1 0.018726668 0.007157352 -0.001855840 8 1 0.000996259 0.002017187 0.000151147 9 6 -0.005094390 -0.014726061 0.000000000 10 1 0.002474159 0.002680165 0.000000000 11 6 0.003231069 0.011254569 -0.001720235 12 1 -0.000996259 -0.002017187 -0.000151147 13 1 -0.018726668 -0.007157352 0.001855840 14 6 0.003231069 0.011254569 0.001720235 15 1 -0.018726668 -0.007157352 -0.001855840 16 1 -0.000996259 -0.002017187 0.000151147 ------------------------------------------------------------------- Cartesian Forces: Max 0.018726668 RMS 0.007519785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010256933 RMS 0.002688286 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17562 0.00717 0.00790 0.00811 0.00860 Eigenvalues --- 0.01115 0.01712 0.01823 0.01925 0.02454 Eigenvalues --- 0.02604 0.02641 0.03073 0.03320 0.03810 Eigenvalues --- 0.05063 0.05962 0.06605 0.07108 0.07489 Eigenvalues --- 0.07948 0.08251 0.08399 0.09180 0.12307 Eigenvalues --- 0.12620 0.16184 0.17087 0.17576 0.19224 Eigenvalues --- 0.24746 0.32023 0.33660 0.34153 0.39914 Eigenvalues --- 0.40368 0.40461 0.40495 0.40500 0.40512 Eigenvalues --- 0.40723 0.45191 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 -0.30074 -0.30074 0.29617 0.29617 -0.24125 R2 R15 R3 A9 A25 1 -0.24125 0.23810 0.23810 0.14344 0.14344 RFO step: Lambda0=9.583981243D-06 Lambda=-1.85669848D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.02978854 RMS(Int)= 0.00092497 Iteration 2 RMS(Cart)= 0.00082213 RMS(Int)= 0.00040490 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00040490 ClnCor: largest displacement from symmetrization is 6.50D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03415 -0.00004 0.00000 -0.00046 -0.00046 2.03369 R2 2.60465 0.00182 0.00000 0.00427 0.00508 2.60973 R3 2.60465 0.00190 0.00000 0.00626 0.00508 2.60973 R4 2.02796 0.00029 0.00000 0.00111 0.00111 2.02906 R5 1.99453 0.00197 0.00000 0.00719 0.00752 2.00205 R6 4.23404 0.00370 0.00000 0.06710 0.06750 4.30154 R7 4.23404 0.00370 0.00000 0.06710 0.06750 4.30154 R8 5.29162 0.01026 0.00000 0.18023 0.17935 5.47096 R9 1.99453 0.00551 0.00000 0.01139 0.00752 2.00205 R10 2.02796 0.00029 0.00000 0.00111 0.00111 2.02906 R11 4.23404 0.00833 0.00000 0.07112 0.06750 4.30154 R12 4.23404 0.00833 0.00000 0.07112 0.06750 4.30154 R13 2.03415 -0.00004 0.00000 -0.00046 -0.00046 2.03369 R14 2.60465 0.00182 0.00000 0.00427 0.00508 2.60973 R15 2.60465 0.00190 0.00000 0.00626 0.00508 2.60973 R16 2.02796 0.00029 0.00000 0.00111 0.00111 2.02906 R17 1.99453 0.00197 0.00000 0.00719 0.00752 2.00205 R18 1.99453 0.00551 0.00000 0.01139 0.00752 2.00205 R19 2.02796 0.00029 0.00000 0.00111 0.00111 2.02906 A1 2.06089 0.00099 0.00000 0.00531 0.00458 2.06547 A2 2.06089 0.00103 0.00000 0.00527 0.00458 2.06547 A3 2.14896 -0.00232 0.00000 -0.01798 -0.01772 2.13124 A4 2.10891 -0.00133 0.00000 -0.00489 -0.00530 2.10361 A5 2.10708 0.00079 0.00000 -0.01016 -0.01149 2.09559 A6 1.57805 -0.00016 0.00000 -0.00747 -0.00760 1.57045 A7 2.02033 -0.00054 0.00000 -0.00718 -0.00815 2.01218 A8 1.48101 -0.00055 0.00000 0.00033 0.00025 1.48126 A9 1.19665 -0.00373 0.00000 -0.07485 -0.07533 1.12131 A10 2.10708 0.00054 0.00000 -0.00809 -0.01149 2.09559 A11 2.10891 -0.00137 0.00000 -0.00526 -0.00530 2.10361 A12 1.57805 -0.00105 0.00000 -0.00775 -0.00760 1.57045 A13 2.02033 -0.00037 0.00000 -0.00952 -0.00815 2.01218 A14 1.94005 0.00501 0.00000 0.07830 0.07612 2.01617 A15 1.48101 -0.00055 0.00000 -0.00032 0.00025 1.48126 A16 1.19665 -0.00502 0.00000 -0.07773 -0.07533 1.12131 A17 2.06089 0.00099 0.00000 0.00531 0.00458 2.06547 A18 2.06089 0.00103 0.00000 0.00527 0.00458 2.06547 A19 2.14896 -0.00232 0.00000 -0.01798 -0.01772 2.13124 A20 1.57805 -0.00016 0.00000 -0.00747 -0.00760 1.57045 A21 1.48101 -0.00055 0.00000 0.00033 0.00025 1.48126 A22 2.10891 -0.00133 0.00000 -0.00489 -0.00530 2.10361 A23 2.10708 0.00079 0.00000 -0.01016 -0.01149 2.09559 A24 2.02033 -0.00054 0.00000 -0.00718 -0.00815 2.01218 A25 1.19665 -0.00373 0.00000 -0.07485 -0.07533 1.12131 A26 1.57805 -0.00105 0.00000 -0.00775 -0.00760 1.57045 A27 1.94005 0.00501 0.00000 0.07830 0.07612 2.01617 A28 1.48101 -0.00055 0.00000 -0.00032 0.00025 1.48126 A29 2.10708 0.00054 0.00000 -0.00809 -0.01149 2.09559 A30 2.10891 -0.00137 0.00000 -0.00526 -0.00530 2.10361 A31 2.02033 -0.00037 0.00000 -0.00952 -0.00815 2.01218 A32 1.19665 -0.00502 0.00000 -0.07773 -0.07533 1.12131 D1 -0.12752 -0.00226 0.00000 -0.05224 -0.05208 -0.17959 D2 -2.93132 0.00160 0.00000 0.02675 0.02674 -2.90458 D3 1.34301 -0.00293 0.00000 -0.05607 -0.05601 1.28700 D4 -3.09677 -0.00034 0.00000 -0.00208 -0.00193 -3.09871 D5 0.38262 0.00352 0.00000 0.07690 0.07688 0.45949 D6 -1.62624 -0.00101 0.00000 -0.00591 -0.00587 -1.63212 D7 2.93132 -0.00220 0.00000 -0.02836 -0.02674 2.90458 D8 0.12752 0.00207 0.00000 0.05330 0.05208 0.17959 D9 -1.34301 0.00326 0.00000 0.05803 0.05601 -1.28700 D10 -0.38262 -0.00413 0.00000 -0.07851 -0.07688 -0.45949 D11 3.09677 0.00014 0.00000 0.00314 0.00193 3.09871 D12 1.62624 0.00134 0.00000 0.00788 0.00587 1.63212 D13 -1.74206 -0.00241 0.00000 -0.04362 -0.04332 -1.78538 D14 1.72100 0.00143 0.00000 0.03108 0.03097 1.75198 D15 2.00464 0.00088 0.00000 0.01460 0.01462 2.01926 D16 -2.16797 -0.00041 0.00000 0.01043 0.01006 -2.15791 D17 2.00464 0.00088 0.00000 0.01460 0.01462 2.01926 D18 -2.16797 -0.00041 0.00000 0.01043 0.01006 -2.15791 D19 1.74206 0.00233 0.00000 0.04445 0.04332 1.78538 D20 -1.72100 -0.00193 0.00000 -0.03248 -0.03097 -1.75198 D21 -0.07016 -0.00016 0.00000 0.00341 0.00519 -0.06496 D22 -2.00464 -0.00120 0.00000 -0.01376 -0.01462 -2.01926 D23 0.14936 0.00023 0.00000 -0.00564 -0.00942 0.13994 D24 2.16797 0.00005 0.00000 -0.00927 -0.01006 2.15791 D25 -2.00464 -0.00120 0.00000 -0.01376 -0.01462 -2.01926 D26 0.14936 0.00023 0.00000 -0.00564 -0.00942 0.13994 D27 2.16797 0.00005 0.00000 -0.00927 -0.01006 2.15791 D28 1.34301 -0.00293 0.00000 -0.05607 -0.05601 1.28700 D29 -0.12752 -0.00226 0.00000 -0.05224 -0.05208 -0.17959 D30 -2.93132 0.00160 0.00000 0.02675 0.02674 -2.90458 D31 -1.62624 -0.00101 0.00000 -0.00591 -0.00587 -1.63212 D32 -3.09677 -0.00034 0.00000 -0.00208 -0.00193 -3.09871 D33 0.38262 0.00352 0.00000 0.07690 0.07688 0.45949 D34 -1.34301 0.00326 0.00000 0.05803 0.05601 -1.28700 D35 2.93132 -0.00220 0.00000 -0.02836 -0.02674 2.90458 D36 0.12752 0.00207 0.00000 0.05330 0.05208 0.17959 D37 1.62624 0.00134 0.00000 0.00788 0.00587 1.63212 D38 -0.38262 -0.00413 0.00000 -0.07851 -0.07688 -0.45949 D39 3.09677 0.00014 0.00000 0.00314 0.00193 3.09871 D40 -1.74206 -0.00241 0.00000 -0.04362 -0.04332 -1.78538 D41 1.72100 0.00143 0.00000 0.03108 0.03097 1.75198 D42 -0.07016 -0.00016 0.00000 0.00341 0.00519 -0.06496 D43 1.74206 0.00233 0.00000 0.04445 0.04332 1.78538 D44 -1.72100 -0.00193 0.00000 -0.03248 -0.03097 -1.75198 Item Value Threshold Converged? Maximum Force 0.010257 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.086764 0.001800 NO RMS Displacement 0.029768 0.001200 NO Predicted change in Energy=-8.224055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073323 1.436610 0.000000 2 1 0 -0.735125 2.146948 0.000000 3 6 0 0.480173 0.906355 1.208507 4 1 0 0.117158 1.314337 2.132993 5 1 0 1.396913 0.379538 1.275320 6 6 0 0.480173 0.906355 -1.208507 7 1 0 1.396913 0.379538 -1.275320 8 1 0 0.117158 1.314337 -2.132993 9 6 0 -0.073323 -1.436610 0.000000 10 1 0 0.735125 -2.146948 0.000000 11 6 0 -0.480173 -0.906355 1.208507 12 1 0 -0.117158 -1.314337 2.132993 13 1 0 -1.396913 -0.379538 1.275320 14 6 0 -0.480173 -0.906355 -1.208507 15 1 0 -1.396913 -0.379538 -1.275320 16 1 0 -0.117158 -1.314337 -2.132993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076182 0.000000 3 C 1.381009 2.115776 0.000000 4 H 2.136944 2.443212 1.073733 0.000000 5 H 2.120314 3.048896 1.059440 1.802006 0.000000 6 C 1.381009 2.115776 2.417015 3.385831 2.699509 7 H 2.120314 3.048896 2.699509 3.758752 2.550639 8 H 2.136944 2.443212 3.385831 4.265986 3.758752 9 C 2.876960 3.644155 2.693758 3.486209 2.662034 10 H 3.644155 4.538631 3.293653 4.112424 2.906464 11 C 2.693758 3.293653 2.051386 2.478498 2.276277 12 H 3.486209 4.112424 2.478498 2.639097 2.428420 13 H 2.662034 2.906464 2.276277 2.428420 2.895110 14 C 2.693758 3.293653 3.170196 4.056341 3.368437 15 H 2.662034 2.906464 3.368437 4.096122 3.858422 16 H 3.486209 4.112424 4.056341 5.016320 4.096122 6 7 8 9 10 6 C 0.000000 7 H 1.059440 0.000000 8 H 1.073733 1.802006 0.000000 9 C 2.693758 2.662034 3.486209 0.000000 10 H 3.293653 2.906464 4.112424 1.076182 0.000000 11 C 3.170196 3.368437 4.056341 1.381009 2.115776 12 H 4.056341 4.096122 5.016320 2.136944 2.443212 13 H 3.368437 3.858422 4.096122 2.120314 3.048896 14 C 2.051386 2.276277 2.478498 1.381009 2.115776 15 H 2.276277 2.895110 2.428420 2.120314 3.048896 16 H 2.478498 2.428420 2.639097 2.136944 2.443212 11 12 13 14 15 11 C 0.000000 12 H 1.073733 0.000000 13 H 1.059440 1.802006 0.000000 14 C 2.417015 3.385831 2.699509 0.000000 15 H 2.699509 3.758752 2.550639 1.059440 0.000000 16 H 3.385831 4.265986 3.758752 1.073733 1.802006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932686 1.095135 0.000000 2 1 0 0.723692 2.150829 0.000000 3 6 0 0.932686 0.426781 1.208507 4 1 0 0.893032 0.971443 2.132993 5 1 0 1.339312 -0.549234 1.275320 6 6 0 0.932686 0.426781 -1.208507 7 1 0 1.339312 -0.549234 -1.275320 8 1 0 0.893032 0.971443 -2.132993 9 6 0 -0.932686 -1.095135 0.000000 10 1 0 -0.723692 -2.150829 0.000000 11 6 0 -0.932686 -0.426781 1.208507 12 1 0 -0.893032 -0.971443 2.132993 13 1 0 -1.339312 0.549234 1.275320 14 6 0 -0.932686 -0.426781 -1.208507 15 1 0 -1.339312 0.549234 -1.275320 16 1 0 -0.893032 -0.971443 -2.132993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186222 4.0107427 2.4463282 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1295073700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.59D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000948 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611342451 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0010 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 0.004476686 0.013504737 0.000000000 2 1 -0.001883640 -0.002304672 0.000000000 3 6 -0.002931009 -0.008411819 -0.001117884 4 1 0.000956705 0.002077580 -0.000133532 5 1 0.014219197 0.005472575 0.001664578 6 6 -0.002931009 -0.008411819 0.001117884 7 1 0.014219197 0.005472575 -0.001664578 8 1 0.000956705 0.002077580 0.000133532 9 6 -0.004476686 -0.013504737 0.000000000 10 1 0.001883640 0.002304672 0.000000000 11 6 0.002931009 0.008411819 -0.001117884 12 1 -0.000956705 -0.002077580 -0.000133532 13 1 -0.014219197 -0.005472575 0.001664578 14 6 0.002931009 0.008411819 0.001117884 15 1 -0.014219197 -0.005472575 -0.001664578 16 1 -0.000956705 -0.002077580 0.000133532 ------------------------------------------------------------------- Cartesian Forces: Max 0.014219197 RMS 0.005960937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007428120 RMS 0.002086439 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17508 0.00710 0.00803 0.00856 0.00991 Eigenvalues --- 0.01222 0.01658 0.01813 0.01896 0.02424 Eigenvalues --- 0.02544 0.02712 0.03084 0.03217 0.03675 Eigenvalues --- 0.04974 0.05855 0.06321 0.06910 0.07322 Eigenvalues --- 0.07706 0.08135 0.08148 0.09363 0.12173 Eigenvalues --- 0.12450 0.15521 0.16716 0.17380 0.18720 Eigenvalues --- 0.24606 0.31960 0.33576 0.34142 0.39854 Eigenvalues --- 0.40366 0.40444 0.40495 0.40499 0.40511 Eigenvalues --- 0.40722 0.45276 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 0.29979 0.29979 -0.29420 -0.29420 0.24067 R2 R15 R3 A9 A25 1 0.24067 -0.23761 -0.23761 -0.14434 -0.14434 RFO step: Lambda0=3.982207313D-06 Lambda=-1.12687624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.02622233 RMS(Int)= 0.00100581 Iteration 2 RMS(Cart)= 0.00077944 RMS(Int)= 0.00053148 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00053147 ClnCor: largest displacement from symmetrization is 3.62D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03369 -0.00011 0.00000 -0.00064 -0.00064 2.03305 R2 2.60973 0.00208 0.00000 0.00691 0.00682 2.61655 R3 2.60973 0.00218 0.00000 0.00769 0.00682 2.61655 R4 2.02906 0.00035 0.00000 0.00168 0.00168 2.03074 R5 2.00205 0.00231 0.00000 0.01098 0.01124 2.01329 R6 4.30154 0.00347 0.00000 0.07861 0.07893 4.38047 R7 4.30154 0.00347 0.00000 0.07861 0.07893 4.38047 R8 5.47096 0.00743 0.00000 0.17839 0.17774 5.64870 R9 2.00205 0.00505 0.00000 0.01331 0.01124 2.01329 R10 2.02906 0.00035 0.00000 0.00158 0.00168 2.03074 R11 4.30154 0.00689 0.00000 0.08037 0.07893 4.38047 R12 4.30154 0.00689 0.00000 0.08037 0.07893 4.38047 R13 2.03369 -0.00011 0.00000 -0.00064 -0.00064 2.03305 R14 2.60973 0.00208 0.00000 0.00691 0.00682 2.61655 R15 2.60973 0.00218 0.00000 0.00769 0.00682 2.61655 R16 2.02906 0.00035 0.00000 0.00168 0.00168 2.03074 R17 2.00205 0.00231 0.00000 0.01098 0.01124 2.01329 R18 2.00205 0.00505 0.00000 0.01331 0.01124 2.01329 R19 2.02906 0.00035 0.00000 0.00158 0.00168 2.03074 A1 2.06547 0.00079 0.00000 0.00373 0.00340 2.06887 A2 2.06547 0.00083 0.00000 0.00400 0.00340 2.06887 A3 2.13124 -0.00200 0.00000 -0.02036 -0.02132 2.10993 A4 2.10361 -0.00124 0.00000 -0.00783 -0.00874 2.09487 A5 2.09559 0.00073 0.00000 -0.01089 -0.01237 2.08322 A6 1.57045 0.00039 0.00000 0.00119 0.00120 1.57165 A7 2.01218 -0.00053 0.00000 -0.01319 -0.01448 1.99770 A8 1.48126 0.00004 0.00000 0.00973 0.00971 1.49097 A9 1.12131 -0.00184 0.00000 -0.06747 -0.06780 1.05351 A10 2.09559 0.00045 0.00000 -0.01307 -0.01237 2.08322 A11 2.10361 -0.00130 0.00000 -0.00709 -0.00874 2.09487 A12 1.57045 -0.00027 0.00000 0.00065 0.00120 1.57165 A13 2.01218 -0.00034 0.00000 -0.01254 -0.01448 1.99770 A14 2.01617 0.00289 0.00000 0.06993 0.06822 2.08439 A15 1.48126 0.00002 0.00000 0.01062 0.00971 1.49097 A16 1.12131 -0.00290 0.00000 -0.06929 -0.06780 1.05351 A17 2.06547 0.00079 0.00000 0.00373 0.00340 2.06887 A18 2.06547 0.00083 0.00000 0.00400 0.00340 2.06887 A19 2.13124 -0.00200 0.00000 -0.02036 -0.02132 2.10993 A20 1.57045 0.00039 0.00000 0.00119 0.00120 1.57165 A21 1.48126 0.00004 0.00000 0.00973 0.00971 1.49097 A22 2.10361 -0.00124 0.00000 -0.00783 -0.00874 2.09487 A23 2.09559 0.00073 0.00000 -0.01089 -0.01237 2.08322 A24 2.01218 -0.00053 0.00000 -0.01319 -0.01448 1.99770 A25 1.12131 -0.00184 0.00000 -0.06747 -0.06780 1.05351 A26 1.57045 -0.00027 0.00000 0.00065 0.00120 1.57165 A27 2.01617 0.00289 0.00000 0.06993 0.06822 2.08439 A28 1.48126 0.00002 0.00000 0.01062 0.00971 1.49097 A29 2.09559 0.00045 0.00000 -0.01307 -0.01237 2.08322 A30 2.10361 -0.00130 0.00000 -0.00709 -0.00874 2.09487 A31 2.01218 -0.00034 0.00000 -0.01254 -0.01448 1.99770 A32 1.12131 -0.00290 0.00000 -0.06929 -0.06780 1.05351 D1 -0.17959 -0.00209 0.00000 -0.06960 -0.06952 -0.24911 D2 -2.90458 0.00091 0.00000 0.02171 0.02160 -2.88298 D3 1.28700 -0.00173 0.00000 -0.05709 -0.05705 1.22994 D4 -3.09871 -0.00023 0.00000 -0.00424 -0.00471 -3.10342 D5 0.45949 0.00277 0.00000 0.08707 0.08640 0.54589 D6 -1.63212 0.00012 0.00000 0.00826 0.00775 -1.62437 D7 2.90458 -0.00141 0.00000 -0.02285 -0.02160 2.88298 D8 0.17959 0.00197 0.00000 0.07049 0.06952 0.24911 D9 -1.28700 0.00203 0.00000 0.05732 0.05705 -1.22994 D10 -0.45949 -0.00327 0.00000 -0.08824 -0.08640 -0.54589 D11 3.09871 0.00011 0.00000 0.00511 0.00471 3.10342 D12 1.63212 0.00017 0.00000 -0.00807 -0.00775 1.62437 D13 -1.78538 -0.00184 0.00000 -0.04731 -0.04723 -1.83261 D14 1.75198 0.00119 0.00000 0.03823 0.03775 1.78972 D15 2.01926 0.00064 0.00000 0.01385 0.01420 2.03346 D16 -2.15791 -0.00065 0.00000 0.00532 0.00482 -2.15309 D17 2.01926 0.00064 0.00000 0.01385 0.01420 2.03346 D18 -2.15791 -0.00065 0.00000 0.00532 0.00482 -2.15309 D19 1.78538 0.00189 0.00000 0.04833 0.04723 1.83261 D20 -1.75198 -0.00156 0.00000 -0.03908 -0.03775 -1.78972 D21 -0.06496 -0.00018 0.00000 0.00442 0.00269 -0.06228 D22 -2.01926 -0.00102 0.00000 -0.01542 -0.01420 -2.03346 D23 0.13994 0.00026 0.00000 -0.00787 -0.00411 0.13583 D24 2.15791 0.00026 0.00000 -0.00765 -0.00482 2.15309 D25 -2.01926 -0.00102 0.00000 -0.01542 -0.01420 -2.03346 D26 0.13994 0.00026 0.00000 -0.00787 -0.00411 0.13583 D27 2.15791 0.00026 0.00000 -0.00765 -0.00482 2.15309 D28 1.28700 -0.00173 0.00000 -0.05709 -0.05705 1.22994 D29 -0.17959 -0.00209 0.00000 -0.06960 -0.06952 -0.24911 D30 -2.90458 0.00091 0.00000 0.02171 0.02160 -2.88298 D31 -1.63212 0.00012 0.00000 0.00826 0.00775 -1.62437 D32 -3.09871 -0.00023 0.00000 -0.00424 -0.00471 -3.10342 D33 0.45949 0.00277 0.00000 0.08707 0.08640 0.54589 D34 -1.28700 0.00203 0.00000 0.05732 0.05705 -1.22994 D35 2.90458 -0.00141 0.00000 -0.02285 -0.02160 2.88298 D36 0.17959 0.00197 0.00000 0.07049 0.06952 0.24911 D37 1.63212 0.00017 0.00000 -0.00807 -0.00775 1.62437 D38 -0.45949 -0.00327 0.00000 -0.08824 -0.08640 -0.54589 D39 3.09871 0.00011 0.00000 0.00511 0.00471 3.10342 D40 -1.78538 -0.00184 0.00000 -0.04731 -0.04723 -1.83261 D41 1.75198 0.00119 0.00000 0.03823 0.03775 1.78972 D42 -0.06496 -0.00018 0.00000 0.00442 0.00269 -0.06228 D43 1.78538 0.00189 0.00000 0.04833 0.04723 1.83261 D44 -1.75198 -0.00156 0.00000 -0.03908 -0.03775 -1.78972 Item Value Threshold Converged? Maximum Force 0.007428 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.078457 0.001800 NO RMS Displacement 0.026208 0.001200 NO Predicted change in Energy=-5.804770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082156 1.431969 0.000000 2 1 0 -0.751992 2.111407 0.000000 3 6 0 0.487662 0.882405 1.204455 4 1 0 0.136399 1.298653 2.130824 5 1 0 1.438431 0.405822 1.267392 6 6 0 0.487662 0.882405 -1.204455 7 1 0 1.438431 0.405822 -1.267392 8 1 0 0.136399 1.298653 -2.130824 9 6 0 -0.082156 -1.431969 0.000000 10 1 0 0.751992 -2.111407 0.000000 11 6 0 -0.487662 -0.882405 1.204455 12 1 0 -0.136399 -1.298653 2.130824 13 1 0 -1.438431 -0.405822 1.267392 14 6 0 -0.487662 -0.882405 -1.204455 15 1 0 -1.438431 -0.405822 -1.267392 16 1 0 -0.136399 -1.298653 -2.130824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.384618 2.120825 0.000000 4 H 2.135679 2.447492 1.074619 0.000000 5 H 2.121024 3.051763 1.065389 1.799430 0.000000 6 C 1.384618 2.120825 2.408910 3.379457 2.690933 7 H 2.121024 3.051763 2.690933 3.747040 2.534785 8 H 2.135679 2.447492 3.379457 4.261648 3.747040 9 C 2.868648 3.606133 2.670531 3.470515 2.701100 10 H 3.606133 4.482648 3.237823 4.067908 2.900676 11 C 2.670531 3.237823 2.016386 2.450434 2.318043 12 H 3.470515 4.067908 2.450434 2.611593 2.476053 13 H 2.701100 2.900676 2.318043 2.476053 2.989163 14 C 2.670531 3.237823 3.141442 4.033677 3.388125 15 H 2.701100 2.900676 3.388125 4.114997 3.919213 16 H 3.470515 4.067908 4.033677 4.998206 4.114997 6 7 8 9 10 6 C 0.000000 7 H 1.065389 0.000000 8 H 1.074619 1.799430 0.000000 9 C 2.670531 2.701100 3.470515 0.000000 10 H 3.237823 2.900676 4.067908 1.075844 0.000000 11 C 3.141442 3.388125 4.033677 1.384618 2.120825 12 H 4.033677 4.114997 4.998206 2.135679 2.447492 13 H 3.388125 3.919213 4.114997 2.121024 3.051763 14 C 2.016386 2.318043 2.450434 1.384618 2.120825 15 H 2.318043 2.989163 2.476053 2.121024 3.051763 16 H 2.450434 2.476053 2.611593 2.135679 2.447492 11 12 13 14 15 11 C 0.000000 12 H 1.074619 0.000000 13 H 1.065389 1.799430 0.000000 14 C 2.408910 3.379457 2.690933 0.000000 15 H 2.690933 3.747040 2.534785 1.065389 0.000000 16 H 3.379457 4.261648 3.747040 1.074619 1.799430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916317 1.103471 0.000000 2 1 0 0.648516 2.145451 0.000000 3 6 0 0.916317 0.420496 1.204455 4 1 0 0.880810 0.963991 2.130824 5 1 0 1.398400 -0.527496 1.267392 6 6 0 0.916317 0.420496 -1.204455 7 1 0 1.398400 -0.527496 -1.267392 8 1 0 0.880810 0.963991 -2.130824 9 6 0 -0.916317 -1.103471 0.000000 10 1 0 -0.648516 -2.145451 0.000000 11 6 0 -0.916317 -0.420496 1.204455 12 1 0 -0.880810 -0.963991 2.130824 13 1 0 -1.398400 0.527496 1.267392 14 6 0 -0.916317 -0.420496 -1.204455 15 1 0 -1.398400 0.527496 -1.267392 16 1 0 -0.880810 -0.963991 -2.130824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212721 4.0700870 2.4817708 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6397354573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.93D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 -0.006097 Ang= -0.70 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616872444 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0012 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 0.002732718 0.008257774 0.000000000 2 1 -0.001027754 -0.001412163 0.000000000 3 6 -0.001173733 -0.004124205 0.000364688 4 1 0.000300557 0.001519946 -0.000110491 5 1 0.008229766 0.003128218 0.000986616 6 6 -0.001173733 -0.004124205 -0.000364688 7 1 0.008229766 0.003128218 -0.000986616 8 1 0.000300557 0.001519946 0.000110491 9 6 -0.002732718 -0.008257774 0.000000000 10 1 0.001027754 0.001412163 0.000000000 11 6 0.001173733 0.004124205 0.000364688 12 1 -0.000300557 -0.001519946 -0.000110491 13 1 -0.008229766 -0.003128218 0.000986616 14 6 0.001173733 0.004124205 -0.000364688 15 1 -0.008229766 -0.003128218 -0.000986616 16 1 -0.000300557 -0.001519946 0.000110491 ------------------------------------------------------------------- Cartesian Forces: Max 0.008257774 RMS 0.003400677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502172 RMS 0.001281142 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17454 0.00701 0.00793 0.00851 0.01041 Eigenvalues --- 0.01511 0.01613 0.01801 0.01880 0.02390 Eigenvalues --- 0.02474 0.02625 0.03068 0.03104 0.03541 Eigenvalues --- 0.04886 0.05748 0.06038 0.06695 0.07119 Eigenvalues --- 0.07433 0.07917 0.08050 0.09463 0.11954 Eigenvalues --- 0.12173 0.14936 0.16325 0.17147 0.18294 Eigenvalues --- 0.24449 0.31829 0.33545 0.34074 0.39791 Eigenvalues --- 0.40365 0.40431 0.40494 0.40497 0.40511 Eigenvalues --- 0.40723 0.45375 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 0.29932 0.29932 -0.29273 -0.29273 0.24055 R2 R15 R3 A9 A25 1 0.24055 -0.23760 -0.23760 -0.14532 -0.14532 RFO step: Lambda0=8.644002096D-07 Lambda=-4.13816551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.02388865 RMS(Int)= 0.00086994 Iteration 2 RMS(Cart)= 0.00066414 RMS(Int)= 0.00048253 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00048253 ClnCor: largest displacement from symmetrization is 4.07D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 -0.00009 0.00000 -0.00034 -0.00034 2.03271 R2 2.61655 0.00214 0.00000 0.00998 0.00956 2.62611 R3 2.61655 0.00224 0.00000 0.00960 0.00956 2.62611 R4 2.03074 0.00040 0.00000 0.00266 0.00266 2.03339 R5 2.01329 0.00164 0.00000 0.01155 0.01172 2.02501 R6 4.38047 0.00254 0.00000 0.09210 0.09232 4.47278 R7 4.38047 0.00254 0.00000 0.09210 0.09232 4.47278 R8 5.64870 0.00416 0.00000 0.17421 0.17379 5.82249 R9 2.01329 0.00326 0.00000 0.01225 0.01172 2.02501 R10 2.03074 0.00040 0.00000 0.00258 0.00266 2.03339 R11 4.38047 0.00450 0.00000 0.09369 0.09232 4.47278 R12 4.38047 0.00450 0.00000 0.09369 0.09232 4.47278 R13 2.03305 -0.00009 0.00000 -0.00034 -0.00034 2.03271 R14 2.61655 0.00214 0.00000 0.00998 0.00956 2.62611 R15 2.61655 0.00224 0.00000 0.00960 0.00956 2.62611 R16 2.03074 0.00040 0.00000 0.00266 0.00266 2.03339 R17 2.01329 0.00164 0.00000 0.01155 0.01172 2.02501 R18 2.01329 0.00326 0.00000 0.01225 0.01172 2.02501 R19 2.03074 0.00040 0.00000 0.00258 0.00266 2.03339 A1 2.06887 0.00019 0.00000 -0.00165 -0.00194 2.06693 A2 2.06887 0.00022 0.00000 -0.00117 -0.00194 2.06693 A3 2.10993 -0.00073 0.00000 -0.01532 -0.01656 2.09336 A4 2.09487 -0.00082 0.00000 -0.01567 -0.01651 2.07836 A5 2.08322 0.00024 0.00000 -0.01479 -0.01584 2.06738 A6 1.57165 0.00050 0.00000 0.00448 0.00459 1.57624 A7 1.99770 -0.00007 0.00000 -0.00518 -0.00646 1.99124 A8 1.49097 0.00018 0.00000 0.00820 0.00808 1.49905 A9 1.05351 -0.00043 0.00000 -0.05711 -0.05734 0.99617 A10 2.08322 0.00003 0.00000 -0.01699 -0.01584 2.06738 A11 2.09487 -0.00088 0.00000 -0.01533 -0.01651 2.07836 A12 1.57165 0.00013 0.00000 0.00468 0.00459 1.57624 A13 1.99770 0.00005 0.00000 -0.00432 -0.00646 1.99124 A14 2.08439 0.00112 0.00000 0.05936 0.05768 2.14208 A15 1.49097 0.00015 0.00000 0.00844 0.00808 1.49905 A16 1.05351 -0.00113 0.00000 -0.05884 -0.05734 0.99617 A17 2.06887 0.00019 0.00000 -0.00165 -0.00194 2.06693 A18 2.06887 0.00022 0.00000 -0.00117 -0.00194 2.06693 A19 2.10993 -0.00073 0.00000 -0.01532 -0.01656 2.09336 A20 1.57165 0.00050 0.00000 0.00448 0.00459 1.57624 A21 1.49097 0.00018 0.00000 0.00820 0.00808 1.49905 A22 2.09487 -0.00082 0.00000 -0.01567 -0.01651 2.07836 A23 2.08322 0.00024 0.00000 -0.01479 -0.01584 2.06738 A24 1.99770 -0.00007 0.00000 -0.00518 -0.00646 1.99124 A25 1.05351 -0.00043 0.00000 -0.05711 -0.05734 0.99617 A26 1.57165 0.00013 0.00000 0.00468 0.00459 1.57624 A27 2.08439 0.00112 0.00000 0.05936 0.05768 2.14208 A28 1.49097 0.00015 0.00000 0.00844 0.00808 1.49905 A29 2.08322 0.00003 0.00000 -0.01699 -0.01584 2.06738 A30 2.09487 -0.00088 0.00000 -0.01533 -0.01651 2.07836 A31 1.99770 0.00005 0.00000 -0.00432 -0.00646 1.99124 A32 1.05351 -0.00113 0.00000 -0.05884 -0.05734 0.99617 D1 -0.24911 -0.00122 0.00000 -0.07146 -0.07125 -0.32036 D2 -2.88298 0.00022 0.00000 0.00835 0.00808 -2.87490 D3 1.22994 -0.00069 0.00000 -0.05856 -0.05859 1.17135 D4 -3.10342 -0.00002 0.00000 0.00031 -0.00006 -3.10348 D5 0.54589 0.00143 0.00000 0.08012 0.07927 0.62516 D6 -1.62437 0.00052 0.00000 0.01321 0.01260 -1.61177 D7 2.88298 -0.00056 0.00000 -0.01029 -0.00808 2.87490 D8 0.24911 0.00118 0.00000 0.07149 0.07125 0.32036 D9 -1.22994 0.00089 0.00000 0.05821 0.05859 -1.17135 D10 -0.54589 -0.00177 0.00000 -0.08213 -0.07927 -0.62516 D11 3.10342 -0.00003 0.00000 -0.00036 0.00006 3.10348 D12 1.62437 -0.00032 0.00000 -0.01364 -0.01260 1.61177 D13 -1.83261 -0.00086 0.00000 -0.04210 -0.04192 -1.87454 D14 1.78972 0.00072 0.00000 0.03621 0.03624 1.82596 D15 2.03346 0.00009 0.00000 0.01065 0.01109 2.04455 D16 -2.15309 -0.00078 0.00000 -0.00588 -0.00619 -2.15928 D17 2.03346 0.00009 0.00000 0.01065 0.01109 2.04455 D18 -2.15309 -0.00078 0.00000 -0.00588 -0.00619 -2.15928 D19 1.83261 0.00097 0.00000 0.04349 0.04192 1.87454 D20 -1.78972 -0.00094 0.00000 -0.03676 -0.03624 -1.82596 D21 -0.06228 -0.00011 0.00000 0.00383 0.00239 -0.05989 D22 -2.03346 -0.00039 0.00000 -0.01182 -0.01109 -2.04455 D23 0.13583 0.00016 0.00000 -0.00631 -0.00324 0.13259 D24 2.15309 0.00051 0.00000 0.00439 0.00619 2.15928 D25 -2.03346 -0.00039 0.00000 -0.01182 -0.01109 -2.04455 D26 0.13583 0.00016 0.00000 -0.00631 -0.00324 0.13259 D27 2.15309 0.00051 0.00000 0.00439 0.00619 2.15928 D28 1.22994 -0.00069 0.00000 -0.05856 -0.05859 1.17135 D29 -0.24911 -0.00122 0.00000 -0.07146 -0.07125 -0.32036 D30 -2.88298 0.00022 0.00000 0.00835 0.00808 -2.87490 D31 -1.62437 0.00052 0.00000 0.01321 0.01260 -1.61177 D32 -3.10342 -0.00002 0.00000 0.00031 -0.00006 -3.10348 D33 0.54589 0.00143 0.00000 0.08012 0.07927 0.62516 D34 -1.22994 0.00089 0.00000 0.05821 0.05859 -1.17135 D35 2.88298 -0.00056 0.00000 -0.01029 -0.00808 2.87490 D36 0.24911 0.00118 0.00000 0.07149 0.07125 0.32036 D37 1.62437 -0.00032 0.00000 -0.01364 -0.01260 1.61177 D38 -0.54589 -0.00177 0.00000 -0.08213 -0.07927 -0.62516 D39 3.10342 -0.00003 0.00000 -0.00036 0.00006 3.10348 D40 -1.83261 -0.00086 0.00000 -0.04210 -0.04192 -1.87454 D41 1.78972 0.00072 0.00000 0.03621 0.03624 1.82596 D42 -0.06228 -0.00011 0.00000 0.00383 0.00239 -0.05989 D43 1.83261 0.00097 0.00000 0.04349 0.04192 1.87454 D44 -1.78972 -0.00094 0.00000 -0.03676 -0.03624 -1.82596 Item Value Threshold Converged? Maximum Force 0.004502 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.075055 0.001800 NO RMS Displacement 0.023896 0.001200 NO Predicted change in Energy=-2.399426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098274 1.433923 0.000000 2 1 0 -0.762655 2.078794 0.000000 3 6 0 0.499099 0.865592 1.203136 4 1 0 0.151780 1.295894 2.126196 5 1 0 1.478148 0.434071 1.262813 6 6 0 0.499099 0.865592 -1.203136 7 1 0 1.478148 0.434071 -1.262813 8 1 0 0.151780 1.295894 -2.126196 9 6 0 -0.098274 -1.433923 0.000000 10 1 0 0.762655 -2.078794 0.000000 11 6 0 -0.499099 -0.865592 1.203136 12 1 0 -0.151780 -1.295894 2.126196 13 1 0 -1.478148 -0.434071 1.262813 14 6 0 -0.499099 -0.865592 -1.203136 15 1 0 -1.478148 -0.434071 -1.262813 16 1 0 -0.151780 -1.295894 -2.126196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075666 0.000000 3 C 1.389675 2.124010 0.000000 4 H 2.131343 2.443324 1.076026 0.000000 5 H 2.120956 3.053033 1.071591 1.802060 0.000000 6 C 1.389675 2.124010 2.406271 3.374943 2.688057 7 H 2.120956 3.053033 2.688057 3.739970 2.525627 8 H 2.131343 2.443324 3.374943 4.252392 3.739970 9 C 2.874574 3.574994 2.663111 3.469170 2.751219 10 H 3.574994 4.428556 3.191615 4.035145 2.901916 11 C 2.663111 3.191615 1.998349 2.438793 2.366896 12 H 3.469170 4.035145 2.438793 2.609505 2.528810 13 H 2.751219 2.901916 2.366896 2.528810 3.081130 14 C 2.663111 3.191615 3.127865 4.022452 3.417534 15 H 2.751219 2.901916 3.417534 4.139424 3.983987 16 H 3.469170 4.035145 4.022452 4.989224 4.139424 6 7 8 9 10 6 C 0.000000 7 H 1.071591 0.000000 8 H 1.076026 1.802060 0.000000 9 C 2.663111 2.751219 3.469170 0.000000 10 H 3.191615 2.901916 4.035145 1.075666 0.000000 11 C 3.127865 3.417534 4.022452 1.389675 2.124010 12 H 4.022452 4.139424 4.989224 2.131343 2.443324 13 H 3.417534 3.983987 4.139424 2.120956 3.053033 14 C 1.998349 2.366896 2.438793 1.389675 2.124010 15 H 2.366896 3.081130 2.528810 2.120956 3.053033 16 H 2.438793 2.528810 2.609505 2.131343 2.443324 11 12 13 14 15 11 C 0.000000 12 H 1.076026 0.000000 13 H 1.071591 1.802060 0.000000 14 C 2.406271 3.374943 2.688057 0.000000 15 H 2.688057 3.739970 2.525627 1.071591 0.000000 16 H 3.374943 4.252392 3.739970 1.076026 1.802060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265424 1.412566 0.000000 2 1 0 -1.260839 1.820251 0.000000 3 6 0 0.265424 0.963276 1.203136 4 1 0 -0.178931 1.292425 2.126196 5 1 0 1.321520 0.791787 1.262813 6 6 0 0.265424 0.963276 -1.203136 7 1 0 1.321520 0.791787 -1.262813 8 1 0 -0.178931 1.292425 -2.126196 9 6 0 0.265424 -1.412566 0.000000 10 1 0 1.260839 -1.820251 0.000000 11 6 0 -0.265424 -0.963276 1.203136 12 1 0 0.178931 -1.292425 2.126196 13 1 0 -1.321520 -0.791787 1.262813 14 6 0 -0.265424 -0.963276 -1.203136 15 1 0 -1.321520 -0.791787 -1.262813 16 1 0 0.178931 -1.292425 -2.126196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6136231 4.0817904 2.4951815 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5246280785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.28D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.904369 0.000000 0.000000 -0.426752 Ang= -50.52 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619129098 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0015 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 0.000274556 0.000471920 0.000000000 2 1 -0.000038172 -0.000005141 0.000000000 3 6 -0.000589728 0.001497736 -0.000028659 4 1 0.000375371 0.000110811 0.000052782 5 1 0.002208945 0.000204648 0.001022708 6 6 -0.000589728 0.001497736 0.000028659 7 1 0.002208945 0.000204648 -0.001022708 8 1 0.000375371 0.000110811 -0.000052782 9 6 -0.000274556 -0.000471920 0.000000000 10 1 0.000038172 0.000005141 0.000000000 11 6 0.000589728 -0.001497736 -0.000028659 12 1 -0.000375371 -0.000110811 0.000052782 13 1 -0.002208945 -0.000204648 0.001022708 14 6 0.000589728 -0.001497736 0.000028659 15 1 -0.002208945 -0.000204648 -0.001022708 16 1 -0.000375371 -0.000110811 -0.000052782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208945 RMS 0.000859497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461766 RMS 0.000509400 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17405 0.00690 0.00782 0.00847 0.01074 Eigenvalues --- 0.01375 0.01530 0.01786 0.02221 0.02353 Eigenvalues --- 0.02395 0.02546 0.02995 0.03026 0.03424 Eigenvalues --- 0.04800 0.05649 0.05779 0.06479 0.06879 Eigenvalues --- 0.07213 0.07743 0.07975 0.09495 0.11668 Eigenvalues --- 0.11809 0.14445 0.15941 0.16938 0.17933 Eigenvalues --- 0.24303 0.31698 0.33537 0.34001 0.39728 Eigenvalues --- 0.40363 0.40420 0.40494 0.40495 0.40507 Eigenvalues --- 0.40724 0.45389 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 0.29943 0.29943 -0.29181 -0.29181 0.24077 R2 R15 R3 A9 A25 1 0.24077 -0.23795 -0.23795 -0.14631 -0.14631 RFO step: Lambda0=1.031937036D-11 Lambda=-2.89146315D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00989591 RMS(Int)= 0.00009501 Iteration 2 RMS(Cart)= 0.00007320 RMS(Int)= 0.00006043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006043 ClnCor: largest displacement from symmetrization is 2.68D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00003 0.00000 0.00026 0.00026 2.03297 R2 2.62611 0.00093 0.00000 0.00210 -0.00157 2.62454 R3 2.62611 0.00101 0.00000 0.00033 -0.00157 2.62454 R4 2.03339 -0.00003 0.00000 0.00061 0.00061 2.03401 R5 2.02501 0.00111 0.00000 0.00594 0.00608 2.03110 R6 4.47278 0.00104 0.00000 0.02407 0.02421 4.49700 R7 4.47278 0.00104 0.00000 0.02407 0.02421 4.49700 R8 5.82249 0.00082 0.00000 0.02839 0.02809 5.85058 R9 2.02501 0.00146 0.00000 0.00347 0.00608 2.03110 R10 2.03339 -0.00003 0.00000 0.00011 0.00061 2.03401 R11 4.47278 0.00146 0.00000 0.01898 0.02421 4.49700 R12 4.47278 0.00146 0.00000 0.01898 0.02421 4.49700 R13 2.03271 0.00003 0.00000 0.00026 0.00026 2.03297 R14 2.62611 0.00093 0.00000 0.00210 -0.00157 2.62454 R15 2.62611 0.00101 0.00000 0.00033 -0.00157 2.62454 R16 2.03339 -0.00003 0.00000 0.00061 0.00061 2.03401 R17 2.02501 0.00111 0.00000 0.00594 0.00608 2.03110 R18 2.02501 0.00146 0.00000 0.00347 0.00608 2.03110 R19 2.03339 -0.00003 0.00000 0.00011 0.00061 2.03401 A1 2.06693 -0.00018 0.00000 -0.00338 -0.00119 2.06574 A2 2.06693 -0.00016 0.00000 -0.00258 -0.00119 2.06574 A3 2.09336 0.00033 0.00000 0.00457 0.00174 2.09510 A4 2.07836 0.00025 0.00000 -0.00062 -0.00147 2.07689 A5 2.06738 0.00042 0.00000 0.01941 0.02005 2.08743 A6 1.57624 0.00049 0.00000 0.00712 0.00702 1.58326 A7 1.99124 -0.00057 0.00000 -0.02603 -0.02599 1.96525 A8 1.49905 0.00017 0.00000 0.00310 0.00317 1.50222 A9 0.99617 0.00071 0.00000 -0.00324 -0.00332 0.99285 A10 2.06738 0.00007 0.00000 -0.00036 0.02005 2.08743 A11 2.07836 0.00018 0.00000 0.00295 -0.00147 2.07689 A12 1.57624 0.00029 0.00000 0.00493 0.00702 1.58326 A13 1.99124 -0.00029 0.00000 -0.01200 -0.02599 1.96525 A14 2.14208 -0.00039 0.00000 0.00509 0.00022 2.14230 A15 1.49905 0.00021 0.00000 0.00781 0.00317 1.50222 A16 0.99617 0.00037 0.00000 -0.00575 -0.00332 0.99285 A17 2.06693 -0.00018 0.00000 -0.00338 -0.00119 2.06574 A18 2.06693 -0.00016 0.00000 -0.00258 -0.00119 2.06574 A19 2.09336 0.00033 0.00000 0.00457 0.00174 2.09510 A20 1.57624 0.00049 0.00000 0.00712 0.00702 1.58326 A21 1.49905 0.00017 0.00000 0.00310 0.00317 1.50222 A22 2.07836 0.00025 0.00000 -0.00062 -0.00147 2.07689 A23 2.06738 0.00042 0.00000 0.01941 0.02005 2.08743 A24 1.99124 -0.00057 0.00000 -0.02603 -0.02599 1.96525 A25 0.99617 0.00071 0.00000 -0.00324 -0.00332 0.99285 A26 1.57624 0.00029 0.00000 0.00493 0.00702 1.58326 A27 2.14208 -0.00039 0.00000 0.00509 0.00022 2.14230 A28 1.49905 0.00021 0.00000 0.00781 0.00317 1.50222 A29 2.06738 0.00007 0.00000 -0.00036 0.02005 2.08743 A30 2.07836 0.00018 0.00000 0.00295 -0.00147 2.07689 A31 1.99124 -0.00029 0.00000 -0.01200 -0.02599 1.96525 A32 0.99617 0.00037 0.00000 -0.00575 -0.00332 0.99285 D1 -0.32036 -0.00017 0.00000 -0.01671 -0.01718 -0.33754 D2 -2.87490 -0.00014 0.00000 0.00495 0.00481 -2.87009 D3 1.17135 0.00028 0.00000 -0.00917 -0.00961 1.16175 D4 -3.10348 -0.00011 0.00000 -0.01186 -0.01494 -3.11843 D5 0.62516 -0.00009 0.00000 0.00980 0.00705 0.63221 D6 -1.61177 0.00034 0.00000 -0.00432 -0.00736 -1.61913 D7 2.87490 0.00002 0.00000 -0.00499 -0.00481 2.87009 D8 0.32036 0.00017 0.00000 0.01606 0.01718 0.33754 D9 -1.17135 -0.00022 0.00000 0.00448 0.00961 -1.16175 D10 -0.62516 -0.00004 0.00000 -0.00999 -0.00705 -0.63221 D11 3.10348 0.00012 0.00000 0.01105 0.01494 3.11843 D12 1.61177 -0.00028 0.00000 -0.00053 0.00736 1.61913 D13 -1.87454 0.00015 0.00000 -0.00500 -0.00571 -1.88025 D14 1.82596 -0.00007 0.00000 0.00830 0.00819 1.83415 D15 2.04455 -0.00069 0.00000 -0.02132 -0.02050 2.02405 D16 -2.15928 -0.00049 0.00000 -0.02261 -0.02260 -2.18188 D17 2.04455 -0.00069 0.00000 -0.02132 -0.02050 2.02405 D18 -2.15928 -0.00049 0.00000 -0.02261 -0.02260 -2.18188 D19 1.87454 -0.00004 0.00000 0.00510 0.00571 1.88025 D20 -1.82596 -0.00005 0.00000 -0.01030 -0.00819 -1.83415 D21 -0.05989 -0.00021 0.00000 -0.00592 -0.02304 -0.08293 D22 -2.04455 0.00027 0.00000 0.00777 0.02050 -2.02405 D23 0.13259 0.00041 0.00000 0.01350 0.05185 0.18444 D24 2.15928 0.00012 0.00000 0.00546 0.02260 2.18188 D25 -2.04455 0.00027 0.00000 0.00777 0.02050 -2.02405 D26 0.13259 0.00041 0.00000 0.01350 0.05185 0.18444 D27 2.15928 0.00012 0.00000 0.00546 0.02260 2.18188 D28 1.17135 0.00028 0.00000 -0.00917 -0.00961 1.16175 D29 -0.32036 -0.00017 0.00000 -0.01671 -0.01718 -0.33754 D30 -2.87490 -0.00014 0.00000 0.00495 0.00481 -2.87009 D31 -1.61177 0.00034 0.00000 -0.00432 -0.00736 -1.61913 D32 -3.10348 -0.00011 0.00000 -0.01186 -0.01494 -3.11843 D33 0.62516 -0.00009 0.00000 0.00980 0.00705 0.63221 D34 -1.17135 -0.00022 0.00000 0.00448 0.00961 -1.16175 D35 2.87490 0.00002 0.00000 -0.00499 -0.00481 2.87009 D36 0.32036 0.00017 0.00000 0.01606 0.01718 0.33754 D37 1.61177 -0.00028 0.00000 -0.00053 0.00736 1.61913 D38 -0.62516 -0.00004 0.00000 -0.00999 -0.00705 -0.63221 D39 3.10348 0.00012 0.00000 0.01105 0.01494 3.11843 D40 -1.87454 0.00015 0.00000 -0.00500 -0.00571 -1.88025 D41 1.82596 -0.00007 0.00000 0.00830 0.00819 1.83415 D42 -0.05989 -0.00021 0.00000 -0.00592 -0.02304 -0.08293 D43 1.87454 -0.00004 0.00000 0.00510 0.00571 1.88025 D44 -1.82596 -0.00005 0.00000 -0.01030 -0.00819 -1.83415 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.044137 0.001800 NO RMS Displacement 0.011739 0.001200 NO Predicted change in Energy=-6.000026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100637 1.433839 0.000000 2 1 0 -0.763876 2.074128 0.000000 3 6 0 0.502463 0.868007 1.203022 4 1 0 0.163613 1.307493 2.125280 5 1 0 1.484438 0.439022 1.286170 6 6 0 0.502463 0.868007 -1.203022 7 1 0 1.484438 0.439022 -1.286170 8 1 0 0.163613 1.307493 -2.125280 9 6 0 -0.100637 -1.433839 0.000000 10 1 0 0.763876 -2.074128 0.000000 11 6 0 -0.502463 -0.868007 1.203022 12 1 0 -0.163613 -1.307493 2.125280 13 1 0 -1.484438 -0.439022 1.286170 14 6 0 -0.502463 -0.868007 -1.203022 15 1 0 -1.484438 -0.439022 -1.286170 16 1 0 -0.163613 -1.307493 -2.125280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075803 0.000000 3 C 1.388845 2.122641 0.000000 4 H 2.129964 2.442290 1.076349 0.000000 5 H 2.135135 3.063123 1.074810 1.789672 0.000000 6 C 1.388845 2.122641 2.406043 3.374249 2.710051 7 H 2.135135 3.063123 2.710051 3.759895 2.572340 8 H 2.129964 2.442290 3.374249 4.250560 3.759895 9 C 2.874733 3.570115 2.666362 3.478728 2.770253 10 H 3.570115 4.420640 3.189319 4.038873 2.913652 11 C 2.666362 3.189319 2.005896 2.454998 2.379708 12 H 3.478728 4.038873 2.454998 2.635380 2.543716 13 H 2.770253 2.913652 2.379708 2.543716 3.095995 14 C 2.666362 3.189319 3.132517 4.031631 3.442698 15 H 2.770253 2.913652 3.442698 4.171855 4.025185 16 H 3.478728 4.038873 4.031631 5.001249 4.171855 6 7 8 9 10 6 C 0.000000 7 H 1.074810 0.000000 8 H 1.076349 1.789672 0.000000 9 C 2.666362 2.770253 3.478728 0.000000 10 H 3.189319 2.913652 4.038873 1.075803 0.000000 11 C 3.132517 3.442698 4.031631 1.388845 2.122641 12 H 4.031631 4.171855 5.001249 2.129964 2.442290 13 H 3.442698 4.025185 4.171855 2.135135 3.063123 14 C 2.005896 2.379708 2.454998 1.388845 2.122641 15 H 2.379708 3.095995 2.543716 2.135135 3.063123 16 H 2.454998 2.543716 2.635380 2.129964 2.442290 11 12 13 14 15 11 C 0.000000 12 H 1.076349 0.000000 13 H 1.074810 1.789672 0.000000 14 C 2.406043 3.374249 2.710051 0.000000 15 H 2.710051 3.759895 2.572340 1.074810 0.000000 16 H 3.374249 4.250560 3.759895 1.076349 1.789672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266059 1.412528 0.000000 2 1 0 -1.264625 1.812798 0.000000 3 6 0 0.266059 0.967015 1.203022 4 1 0 -0.173115 1.306269 2.125280 5 1 0 1.324697 0.800920 1.286170 6 6 0 0.266059 0.967015 -1.203022 7 1 0 1.324697 0.800920 -1.286170 8 1 0 -0.173115 1.306269 -2.125280 9 6 0 0.266059 -1.412528 0.000000 10 1 0 1.264625 -1.812798 0.000000 11 6 0 -0.266059 -0.967015 1.203022 12 1 0 0.173115 -1.306269 2.125280 13 1 0 -1.324697 -0.800920 1.286170 14 6 0 -0.266059 -0.967015 -1.203022 15 1 0 -1.324697 -0.800920 -1.286170 16 1 0 0.173115 -1.306269 -2.125280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6020915 4.0633418 2.4864666 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1650686597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000339 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619057038 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0016 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 0.002030566 -0.000891809 0.000000000 2 1 0.000454333 0.000226831 0.000000000 3 6 0.001375938 0.000852283 0.004153653 4 1 -0.001726208 -0.000224475 -0.000209274 5 1 0.000059542 0.000424655 -0.002279085 6 6 0.001375938 0.000852283 -0.004153653 7 1 0.000059542 0.000424655 0.002279085 8 1 -0.001726208 -0.000224475 0.000209274 9 6 -0.002030566 0.000891809 0.000000000 10 1 -0.000454333 -0.000226831 0.000000000 11 6 -0.001375938 -0.000852283 0.004153653 12 1 0.001726208 0.000224475 -0.000209274 13 1 -0.000059542 -0.000424655 -0.002279085 14 6 -0.001375938 -0.000852283 -0.004153653 15 1 -0.000059542 -0.000424655 0.002279085 16 1 0.001726208 0.000224475 0.000209274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153653 RMS 0.001605010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062981 RMS 0.000729933 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17356 0.00074 0.00690 0.00781 0.00847 Eigenvalues --- 0.01088 0.01550 0.01929 0.02223 0.02336 Eigenvalues --- 0.02382 0.02732 0.02986 0.03414 0.03704 Eigenvalues --- 0.04810 0.05632 0.06490 0.06831 0.07193 Eigenvalues --- 0.07476 0.07749 0.08018 0.09457 0.11658 Eigenvalues --- 0.11804 0.14418 0.15908 0.17003 0.17896 Eigenvalues --- 0.24257 0.31644 0.33507 0.33888 0.39728 Eigenvalues --- 0.40363 0.40420 0.40495 0.40496 0.40519 Eigenvalues --- 0.40723 0.45389 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 -0.29694 -0.29694 0.29266 0.29266 -0.24126 R2 R15 R3 A9 A25 1 -0.24126 0.23835 0.23835 0.14373 0.14373 RFO step: Lambda0=2.567112013D-08 Lambda=-1.11594866D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.03032377 RMS(Int)= 0.00129048 Iteration 2 RMS(Cart)= 0.00113912 RMS(Int)= 0.00094248 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00094248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094248 ClnCor: largest displacement from symmetrization is 1.37D-01 for atom 15. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 -0.00023 0.00000 0.00040 0.00040 2.03337 R2 2.62454 0.00095 0.00000 -0.00157 -0.00194 2.62260 R3 2.62454 0.00095 0.00000 0.00536 0.00572 2.63025 R4 2.03401 0.00027 0.00000 0.00150 0.00150 2.03551 R5 2.03110 -0.00073 0.00000 -0.00454 -0.00416 2.02694 R6 4.49700 0.00044 0.00000 0.07729 0.07746 4.57446 R7 4.49700 0.00044 0.00000 0.07729 0.07746 4.57446 R8 5.85058 0.00034 0.00000 0.13206 0.13079 5.98137 R9 2.03110 -0.00057 0.00000 0.00624 0.00653 2.03763 R10 2.03401 0.00027 0.00000 0.00454 0.00454 2.03855 R11 4.49700 0.00059 0.00000 0.10592 0.10629 4.60329 R12 4.49700 0.00059 0.00000 0.10592 0.10629 4.60329 R13 2.03297 -0.00023 0.00000 0.00040 0.00040 2.03337 R14 2.62454 0.00095 0.00000 -0.00157 -0.00194 2.62260 R15 2.62454 0.00095 0.00000 0.00536 0.00572 2.63025 R16 2.03401 0.00027 0.00000 0.00150 0.00150 2.03551 R17 2.03110 -0.00073 0.00000 -0.00454 -0.00416 2.02694 R18 2.03110 -0.00057 0.00000 0.00624 0.00653 2.03763 R19 2.03401 0.00027 0.00000 0.00454 0.00454 2.03855 A1 2.06574 -0.00086 0.00000 -0.01297 -0.01317 2.05257 A2 2.06574 -0.00086 0.00000 -0.01741 -0.01771 2.04803 A3 2.09510 0.00167 0.00000 0.01569 0.01531 2.11041 A4 2.07689 -0.00001 0.00000 -0.01988 -0.01931 2.05758 A5 2.08743 -0.00189 0.00000 -0.06507 -0.06476 2.02267 A6 1.58326 -0.00018 0.00000 -0.00597 -0.00550 1.57776 A7 1.96525 0.00206 0.00000 0.06996 0.06883 2.03408 A8 1.50222 -0.00026 0.00000 -0.01496 -0.01667 1.48555 A9 0.99285 -0.00017 0.00000 -0.04029 -0.04147 0.95138 A10 2.08743 -0.00122 0.00000 0.03627 0.03584 2.12327 A11 2.07689 0.00001 0.00000 -0.04218 -0.04240 2.03449 A12 1.58326 0.00004 0.00000 0.01005 0.00925 1.59252 A13 1.96525 0.00142 0.00000 -0.00110 -0.00057 1.96468 A14 2.14230 0.00017 0.00000 0.02353 0.02151 2.16381 A15 1.50222 -0.00049 0.00000 -0.04168 -0.04104 1.46117 A16 0.99285 -0.00010 0.00000 -0.03127 -0.03137 0.96147 A17 2.06574 -0.00086 0.00000 -0.01297 -0.01317 2.05257 A18 2.06574 -0.00086 0.00000 -0.01741 -0.01771 2.04803 A19 2.09510 0.00167 0.00000 0.01569 0.01531 2.11041 A20 1.58326 -0.00018 0.00000 -0.00597 -0.00550 1.57776 A21 1.50222 -0.00026 0.00000 -0.01496 -0.01667 1.48555 A22 2.07689 -0.00001 0.00000 -0.01988 -0.01931 2.05758 A23 2.08743 -0.00189 0.00000 -0.06507 -0.06476 2.02267 A24 1.96525 0.00206 0.00000 0.06996 0.06883 2.03408 A25 0.99285 -0.00017 0.00000 -0.04029 -0.04147 0.95138 A26 1.58326 0.00004 0.00000 0.01005 0.00925 1.59252 A27 2.14230 0.00017 0.00000 0.02353 0.02151 2.16381 A28 1.50222 -0.00049 0.00000 -0.04168 -0.04104 1.46117 A29 2.08743 -0.00122 0.00000 0.03627 0.03584 2.12327 A30 2.07689 0.00001 0.00000 -0.04218 -0.04240 2.03449 A31 1.96525 0.00142 0.00000 -0.00110 -0.00057 1.96468 A32 0.99285 -0.00010 0.00000 -0.03127 -0.03137 0.96147 D1 -0.33754 0.00065 0.00000 -0.01586 -0.01501 -0.35255 D2 -2.87009 -0.00035 0.00000 -0.01273 -0.01277 -2.88286 D3 1.16175 0.00024 0.00000 -0.03574 -0.03629 1.12546 D4 -3.11843 0.00099 0.00000 0.03286 0.03380 -3.08463 D5 0.63221 0.00000 0.00000 0.03599 0.03603 0.66824 D6 -1.61913 0.00059 0.00000 0.01298 0.01252 -1.60662 D7 2.87009 0.00022 0.00000 0.00392 0.00389 2.87398 D8 0.33754 -0.00065 0.00000 0.01697 0.01744 0.35499 D9 -1.16175 -0.00012 0.00000 0.05792 0.05766 -1.10409 D10 -0.63221 -0.00013 0.00000 -0.04390 -0.04389 -0.67610 D11 3.11843 -0.00100 0.00000 -0.03084 -0.03034 3.08809 D12 1.61913 -0.00047 0.00000 0.01010 0.00988 1.62901 D13 -1.88025 0.00054 0.00000 -0.01387 -0.01177 -1.89201 D14 1.83415 0.00017 0.00000 0.01490 0.01831 1.85246 D15 2.02405 0.00016 0.00000 0.02508 0.02510 2.04915 D16 -2.18188 0.00017 0.00000 0.00593 0.00669 -2.17519 D17 2.02405 0.00016 0.00000 0.02508 0.02510 2.04915 D18 -2.18188 0.00017 0.00000 0.00593 0.00669 -2.17519 D19 1.88025 -0.00045 0.00000 0.02004 0.02220 1.90244 D20 -1.83415 -0.00003 0.00000 -0.00681 -0.00522 -1.83937 D21 -0.08293 0.00047 0.00000 -0.04934 -0.04800 -0.13092 D22 -2.02405 0.00048 0.00000 0.04817 0.04816 -1.97588 D23 0.18444 -0.00097 0.00000 0.11456 0.11494 0.29938 D24 2.18188 0.00046 0.00000 0.09019 0.09047 2.27235 D25 -2.02405 0.00048 0.00000 0.04817 0.04816 -1.97588 D26 0.18444 -0.00097 0.00000 0.11456 0.11494 0.29938 D27 2.18188 0.00046 0.00000 0.09019 0.09047 2.27235 D28 1.16175 0.00024 0.00000 -0.03574 -0.03629 1.12546 D29 -0.33754 0.00065 0.00000 -0.01586 -0.01501 -0.35255 D30 -2.87009 -0.00035 0.00000 -0.01273 -0.01277 -2.88286 D31 -1.61913 0.00059 0.00000 0.01298 0.01252 -1.60662 D32 -3.11843 0.00099 0.00000 0.03286 0.03380 -3.08463 D33 0.63221 0.00000 0.00000 0.03599 0.03603 0.66824 D34 -1.16175 -0.00012 0.00000 0.05792 0.05766 -1.10409 D35 2.87009 0.00022 0.00000 0.00392 0.00389 2.87398 D36 0.33754 -0.00065 0.00000 0.01697 0.01744 0.35499 D37 1.61913 -0.00047 0.00000 0.01010 0.00988 1.62901 D38 -0.63221 -0.00013 0.00000 -0.04390 -0.04389 -0.67610 D39 3.11843 -0.00100 0.00000 -0.03084 -0.03034 3.08809 D40 -1.88025 0.00054 0.00000 -0.01387 -0.01177 -1.89201 D41 1.83415 0.00017 0.00000 0.01490 0.01831 1.85246 D42 -0.08293 0.00047 0.00000 -0.04934 -0.04800 -0.13092 D43 1.88025 -0.00045 0.00000 0.02004 0.02220 1.90244 D44 -1.83415 -0.00003 0.00000 -0.00681 -0.00522 -1.83937 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.083803 0.001800 NO RMS Displacement 0.030657 0.001200 NO Predicted change in Energy=-6.374213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132203 1.421434 0.011411 2 1 0 -0.753799 2.031966 0.003568 3 6 0 0.513718 0.857297 1.220643 4 1 0 0.132764 1.300044 2.125679 5 1 0 1.512061 0.467226 1.261209 6 6 0 0.532288 0.859758 -1.197620 7 1 0 1.519392 0.446696 -1.330516 8 1 0 0.154002 1.324992 -2.094373 9 6 0 -0.132203 -1.421434 0.011411 10 1 0 0.753799 -2.031966 0.003568 11 6 0 -0.513718 -0.857297 1.220643 12 1 0 -0.132764 -1.300044 2.125679 13 1 0 -1.512061 -0.467226 1.261209 14 6 0 -0.532288 -0.859758 -1.197620 15 1 0 -1.519392 -0.446696 -1.330516 16 1 0 -0.154002 -1.324992 -2.094373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 C 1.387821 2.113697 0.000000 4 H 2.117750 2.413515 1.077145 0.000000 5 H 2.092013 3.027242 1.072609 1.828485 0.000000 6 C 1.391871 2.114460 2.418335 3.376061 2.675795 7 H 2.162216 3.075753 2.772794 3.820501 2.591817 8 H 2.108104 2.392754 3.367116 4.220179 3.720218 9 C 2.855137 3.508904 2.659336 3.456411 2.798684 10 H 3.508904 4.334557 3.144320 3.998916 2.898720 11 C 2.659336 3.144320 1.998864 2.427169 2.420700 12 H 3.456411 3.998916 2.427169 2.613611 2.564371 13 H 2.798684 2.898720 2.420700 2.564371 3.165204 14 C 2.665922 3.139106 3.144901 4.018875 3.462093 15 H 2.831685 2.917135 3.513167 4.210226 4.091698 16 H 3.472621 4.003783 4.024620 4.978141 4.153040 6 7 8 9 10 6 C 0.000000 7 H 1.078265 0.000000 8 H 1.078754 1.794205 0.000000 9 C 2.665922 2.831685 3.472621 0.000000 10 H 3.139106 2.917135 4.003783 1.076015 0.000000 11 C 3.144901 3.513167 4.024620 1.387821 2.113697 12 H 4.018875 4.210226 4.978141 2.117750 2.413515 13 H 3.462093 4.091698 4.153040 2.092013 3.027242 14 C 2.022389 2.435954 2.459327 1.391871 2.114460 15 H 2.435954 3.167389 2.553938 2.162216 3.075753 16 H 2.459327 2.553938 2.667823 2.108104 2.392754 11 12 13 14 15 11 C 0.000000 12 H 1.077145 0.000000 13 H 1.072609 1.828485 0.000000 14 C 2.418335 3.376061 2.675795 0.000000 15 H 2.772794 3.820501 2.591817 1.078265 0.000000 16 H 3.367116 4.220179 3.720218 1.078754 1.794205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] 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 0.905801 1.103393 0.003925 2 1 0 0.513898 2.105470 -0.003918 3 6 0 0.905801 0.422361 1.213157 4 1 0 0.838263 1.002525 2.118193 5 1 0 1.514266 -0.460031 1.253723 6 6 0 0.922562 0.413997 -1.205106 7 1 0 1.508837 -0.481144 -1.338002 8 1 0 0.869831 1.011293 -2.101859 9 6 0 -0.905801 -1.103393 0.003925 10 1 0 -0.513898 -2.105470 -0.003918 11 6 0 -0.905801 -0.422361 1.213157 12 1 0 -0.838263 -1.002525 2.118193 13 1 0 -1.514266 0.460031 1.253723 14 6 0 -0.922562 -0.413997 -1.205106 15 1 0 -1.508837 0.481144 -1.338002 16 1 0 -0.869831 -1.011293 -2.101859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695624 4.0748414 2.4867146 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9926996680 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.908323 0.000000 0.000000 0.418270 Ang= 49.45 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616815413 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0017 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 -0.002559733 -0.001379013 -0.004514618 2 1 0.000851240 0.001736089 -0.000914618 3 6 -0.002860482 0.003252040 -0.003295974 4 1 0.004198000 -0.001542428 0.000982910 5 1 -0.000078731 -0.004140229 0.006795231 6 6 -0.005431882 0.008547416 -0.003698554 7 1 -0.003305797 -0.001441444 0.005267664 8 1 0.000601977 -0.002361246 -0.000622043 9 6 0.002559733 0.001379013 -0.004514618 10 1 -0.000851240 -0.001736089 -0.000914618 11 6 0.002860482 -0.003252040 -0.003295974 12 1 -0.004198000 0.001542428 0.000982910 13 1 0.000078731 0.004140229 0.006795231 14 6 0.005431882 -0.008547416 -0.003698554 15 1 0.003305797 0.001441444 0.005267664 16 1 -0.000601977 0.002361246 -0.000622043 ------------------------------------------------------------------- Cartesian Forces: Max 0.008547416 RMS 0.003597718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103810 RMS 0.002201953 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17273 -0.00440 0.00682 0.00774 0.00845 Eigenvalues --- 0.01084 0.01898 0.02016 0.02225 0.02310 Eigenvalues --- 0.02709 0.02943 0.03342 0.03671 0.04085 Eigenvalues --- 0.04729 0.05564 0.06395 0.06634 0.07083 Eigenvalues --- 0.07667 0.07878 0.09132 0.09432 0.11480 Eigenvalues --- 0.11609 0.13999 0.15619 0.16899 0.17514 Eigenvalues --- 0.24452 0.31563 0.33422 0.33768 0.39676 Eigenvalues --- 0.40361 0.40413 0.40494 0.40502 0.40549 Eigenvalues --- 0.40722 0.45449 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R7 R14 1 -0.31053 -0.31053 0.28352 0.28352 -0.24020 R2 R15 R3 A9 A25 1 -0.24020 0.23750 0.23750 0.15207 0.15207 RFO step: Lambda0=8.046737863D-05 Lambda=-5.90605946D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.06981095 RMS(Int)= 0.00330730 Iteration 2 RMS(Cart)= 0.00351390 RMS(Int)= 0.00120746 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00120744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120744 ClnCor: largest displacement from symmetrization is 2.74D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 0.00029 0.00000 0.00092 0.00092 2.03429 R2 2.62260 0.00559 0.00000 0.02489 0.02527 2.64788 R3 2.63025 -0.00189 0.00000 -0.02551 -0.02587 2.60438 R4 2.03551 -0.00129 0.00000 0.00042 0.00042 2.03593 R5 2.02694 0.00261 0.00000 0.01750 0.01813 2.04507 R6 4.57446 0.00025 0.00000 0.09545 0.09623 4.67069 R7 4.57446 0.00025 0.00000 0.09545 0.09623 4.67069 R8 5.98137 -0.00111 0.00000 0.09243 0.09131 6.07268 R9 2.03763 0.00098 0.00000 -0.00324 -0.00341 2.03422 R10 2.03855 -0.00071 0.00000 0.00133 0.00133 2.03988 R11 4.60329 -0.00267 0.00000 0.03208 0.03181 4.63509 R12 4.60329 -0.00267 0.00000 0.03208 0.03181 4.63509 R13 2.03337 0.00029 0.00000 0.00092 0.00092 2.03429 R14 2.62260 0.00559 0.00000 0.02489 0.02527 2.64788 R15 2.63025 -0.00189 0.00000 -0.02551 -0.02587 2.60438 R16 2.03551 -0.00129 0.00000 0.00042 0.00042 2.03593 R17 2.02694 0.00261 0.00000 0.01750 0.01813 2.04507 R18 2.03763 0.00098 0.00000 -0.00324 -0.00341 2.03422 R19 2.03855 -0.00071 0.00000 0.00133 0.00133 2.03988 A1 2.05257 0.00035 0.00000 -0.01162 -0.01055 2.04202 A2 2.04803 0.00047 0.00000 -0.01558 -0.01456 2.03346 A3 2.11041 -0.00061 0.00000 0.01265 0.00931 2.11972 A4 2.05758 0.00137 0.00000 -0.02392 -0.02329 2.03429 A5 2.02267 0.00610 0.00000 0.10109 0.10119 2.12386 A6 1.57776 -0.00003 0.00000 -0.03124 -0.03234 1.54542 A7 2.03408 -0.00607 0.00000 -0.06087 -0.06116 1.97292 A8 1.48555 0.00049 0.00000 -0.00029 0.00006 1.48561 A9 0.95138 0.00239 0.00000 0.00633 0.00555 0.95692 A10 2.12327 -0.00217 0.00000 -0.05384 -0.05449 2.06877 A11 2.03449 0.00212 0.00000 0.00349 0.00472 2.03921 A12 1.59252 0.00261 0.00000 0.07673 0.07458 1.66710 A13 1.96468 0.00012 0.00000 0.02315 0.02240 1.98708 A14 2.16381 -0.00280 0.00000 0.01538 0.01690 2.18071 A15 1.46117 0.00112 0.00000 -0.04832 -0.04736 1.41381 A16 0.96147 0.00302 0.00000 -0.02239 -0.02469 0.93679 A17 2.05257 0.00035 0.00000 -0.01162 -0.01055 2.04202 A18 2.04803 0.00047 0.00000 -0.01558 -0.01456 2.03346 A19 2.11041 -0.00061 0.00000 0.01265 0.00931 2.11972 A20 1.57776 -0.00003 0.00000 -0.03124 -0.03234 1.54542 A21 1.48555 0.00049 0.00000 -0.00029 0.00006 1.48561 A22 2.05758 0.00137 0.00000 -0.02392 -0.02329 2.03429 A23 2.02267 0.00610 0.00000 0.10109 0.10119 2.12386 A24 2.03408 -0.00607 0.00000 -0.06087 -0.06116 1.97292 A25 0.95138 0.00239 0.00000 0.00633 0.00555 0.95692 A26 1.59252 0.00261 0.00000 0.07673 0.07458 1.66710 A27 2.16381 -0.00280 0.00000 0.01538 0.01690 2.18071 A28 1.46117 0.00112 0.00000 -0.04832 -0.04736 1.41381 A29 2.12327 -0.00217 0.00000 -0.05384 -0.05449 2.06877 A30 2.03449 0.00212 0.00000 0.00349 0.00472 2.03921 A31 1.96468 0.00012 0.00000 0.02315 0.02240 1.98708 A32 0.96147 0.00302 0.00000 -0.02239 -0.02469 0.93679 D1 -0.35255 -0.00106 0.00000 -0.06094 -0.06082 -0.41337 D2 -2.88286 -0.00121 0.00000 -0.06655 -0.06751 -2.95038 D3 1.12546 -0.00058 0.00000 -0.07684 -0.07608 1.04938 D4 -3.08463 -0.00176 0.00000 -0.01782 -0.01663 -3.10126 D5 0.66824 -0.00191 0.00000 -0.02343 -0.02332 0.64492 D6 -1.60662 -0.00128 0.00000 -0.03372 -0.03189 -1.63851 D7 2.87398 -0.00108 0.00000 -0.05775 -0.05616 2.81782 D8 0.35499 -0.00132 0.00000 -0.01961 -0.02026 0.33473 D9 -1.10409 -0.00381 0.00000 -0.00386 -0.00448 -1.10857 D10 -0.67610 -0.00041 0.00000 -0.09989 -0.09927 -0.77538 D11 3.08809 -0.00065 0.00000 -0.06175 -0.06337 3.02472 D12 1.62901 -0.00314 0.00000 -0.04600 -0.04759 1.58142 D13 -1.89201 0.00024 0.00000 0.01003 0.01082 -1.88119 D14 1.85246 -0.00250 0.00000 -0.00770 -0.00667 1.84579 D15 2.04915 -0.00185 0.00000 -0.01711 -0.01837 2.03077 D16 -2.17519 -0.00049 0.00000 -0.03822 -0.03853 -2.21372 D17 2.04915 -0.00185 0.00000 -0.01711 -0.01837 2.03077 D18 -2.17519 -0.00049 0.00000 -0.03822 -0.03853 -2.21372 D19 1.90244 -0.00014 0.00000 0.05234 0.04879 1.95123 D20 -1.83937 0.00078 0.00000 0.01058 0.00925 -1.83012 D21 -0.13092 0.00091 0.00000 -0.02777 -0.02783 -0.15875 D22 -1.97588 -0.00020 0.00000 0.06175 0.06213 -1.91375 D23 0.29938 -0.00246 0.00000 0.06774 0.06910 0.36849 D24 2.27235 -0.00201 0.00000 0.06537 0.06631 2.33866 D25 -1.97588 -0.00020 0.00000 0.06175 0.06213 -1.91375 D26 0.29938 -0.00246 0.00000 0.06774 0.06910 0.36849 D27 2.27235 -0.00201 0.00000 0.06537 0.06631 2.33866 D28 1.12546 -0.00058 0.00000 -0.07684 -0.07608 1.04938 D29 -0.35255 -0.00106 0.00000 -0.06094 -0.06082 -0.41337 D30 -2.88286 -0.00121 0.00000 -0.06655 -0.06751 -2.95038 D31 -1.60662 -0.00128 0.00000 -0.03372 -0.03189 -1.63851 D32 -3.08463 -0.00176 0.00000 -0.01782 -0.01663 -3.10126 D33 0.66824 -0.00191 0.00000 -0.02343 -0.02332 0.64492 D34 -1.10409 -0.00381 0.00000 -0.00386 -0.00448 -1.10857 D35 2.87398 -0.00108 0.00000 -0.05775 -0.05616 2.81782 D36 0.35499 -0.00132 0.00000 -0.01961 -0.02026 0.33473 D37 1.62901 -0.00314 0.00000 -0.04600 -0.04759 1.58142 D38 -0.67610 -0.00041 0.00000 -0.09989 -0.09927 -0.77538 D39 3.08809 -0.00065 0.00000 -0.06175 -0.06337 3.02472 D40 -1.89201 0.00024 0.00000 0.01003 0.01082 -1.88119 D41 1.85246 -0.00250 0.00000 -0.00770 -0.00667 1.84579 D42 -0.13092 0.00091 0.00000 -0.02777 -0.02783 -0.15875 D43 1.90244 -0.00014 0.00000 0.05234 0.04879 1.95123 D44 -1.83937 0.00078 0.00000 0.01058 0.00925 -1.83012 Item Value Threshold Converged? Maximum Force 0.006104 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.242413 0.001800 NO RMS Displacement 0.070086 0.001200 NO Predicted change in Energy=-2.917802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155109 1.426058 0.007318 2 1 0 -0.745725 2.014285 0.043979 3 6 0 0.583015 0.842451 1.207171 4 1 0 0.248031 1.311619 2.117329 5 1 0 1.559735 0.385887 1.300642 6 6 0 0.484746 0.881316 -1.214964 7 1 0 1.497605 0.554161 -1.375751 8 1 0 0.025722 1.324379 -2.085723 9 6 0 -0.155109 -1.426058 0.007318 10 1 0 0.745725 -2.014285 0.043979 11 6 0 -0.583015 -0.842451 1.207171 12 1 0 -0.248031 -1.311619 2.117329 13 1 0 -1.559735 -0.385887 1.300642 14 6 0 -0.484746 -0.881316 -1.214964 15 1 0 -1.497605 -0.554161 -1.375751 16 1 0 -0.025722 -1.324379 -2.085723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076502 0.000000 3 C 1.401195 2.119378 0.000000 4 H 2.115154 2.404177 1.077367 0.000000 5 H 2.174308 3.089664 1.082205 1.801256 0.000000 6 C 1.378179 2.093469 2.424439 3.368289 2.780166 7 H 2.115509 3.029872 2.755190 3.786394 2.682397 8 H 2.099500 2.367854 3.374312 4.208946 3.834244 9 C 2.868937 3.490864 2.670320 3.479877 2.810075 10 H 3.490864 4.295789 3.088759 3.950711 2.828894 11 C 2.670320 3.088759 2.049030 2.481742 2.471625 12 H 3.479877 3.950711 2.481742 2.669729 2.610847 13 H 2.810075 2.828894 2.471625 2.610847 3.213523 14 C 2.688375 3.168210 3.158833 4.055872 3.480514 15 H 2.926706 3.029500 3.598748 4.327815 4.170623 16 H 3.460986 4.025011 3.988592 4.968810 4.111709 6 7 8 9 10 6 C 0.000000 7 H 1.076461 0.000000 8 H 1.079458 1.806581 0.000000 9 C 2.688375 2.926706 3.460986 0.000000 10 H 3.168210 3.029500 4.025011 1.076502 0.000000 11 C 3.158833 3.598748 3.988592 1.401195 2.119378 12 H 4.055872 4.327815 4.968810 2.115154 2.404177 13 H 3.480514 4.170623 4.111709 2.174308 3.089664 14 C 2.011662 2.452786 2.425673 1.378179 2.093469 15 H 2.452786 3.193691 2.520615 2.115509 3.029872 16 H 2.425673 2.520615 2.649257 2.099500 2.367854 11 12 13 14 15 11 C 0.000000 12 H 1.077367 0.000000 13 H 1.082205 1.801256 0.000000 14 C 2.424439 3.368289 2.780166 0.000000 15 H 2.755190 3.786394 2.682397 1.076461 0.000000 16 H 3.374312 4.208946 3.834244 1.079458 1.806581 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 -0.231609 1.415647 0.007421 2 1 0 -1.256871 1.741759 0.044082 3 6 0 0.336691 0.967610 1.207274 4 1 0 -0.111485 1.330201 2.117432 5 1 0 1.399896 0.788653 1.300745 6 6 0 0.231609 0.978802 -1.214861 7 1 0 1.295059 0.934204 -1.375647 8 1 0 -0.329119 1.283091 -2.085620 9 6 0 0.231609 -1.415647 0.007421 10 1 0 1.256871 -1.741759 0.044082 11 6 0 -0.336691 -0.967610 1.207274 12 1 0 0.111485 -1.330201 2.117432 13 1 0 -1.399896 -0.788653 1.300745 14 6 0 -0.231609 -0.978802 -1.214861 15 1 0 -1.295059 -0.934204 -1.375647 16 1 0 0.329119 -1.283091 -2.085620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417139 4.0228344 2.4625540 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1431445065 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.909185 0.000000 0.000000 -0.416393 Ang= -49.21 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614310298 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0019 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 -0.003796623 -0.006838600 0.017875440 2 1 0.001817967 0.003007011 0.002699377 3 6 -0.007615546 0.008945738 -0.003817551 4 1 0.000125945 -0.002567509 0.001423371 5 1 -0.006157020 0.000444008 -0.005158712 6 6 0.000779677 0.003120481 -0.012416716 7 1 -0.003148265 -0.006785581 -0.000238629 8 1 0.003565885 -0.001254748 -0.000366579 9 6 0.003796623 0.006838600 0.017875440 10 1 -0.001817967 -0.003007011 0.002699377 11 6 0.007615546 -0.008945738 -0.003817551 12 1 -0.000125945 0.002567509 0.001423371 13 1 0.006157020 -0.000444008 -0.005158712 14 6 -0.000779677 -0.003120481 -0.012416716 15 1 0.003148265 0.006785581 -0.000238629 16 1 -0.003565885 0.001254748 -0.000366579 ------------------------------------------------------------------- Cartesian Forces: Max 0.017875440 RMS 0.005990450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013734636 RMS 0.003178665 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17014 0.00273 0.00676 0.00774 0.00844 Eigenvalues --- 0.01101 0.01985 0.02163 0.02268 0.02327 Eigenvalues --- 0.02818 0.02920 0.03350 0.03691 0.04738 Eigenvalues --- 0.05498 0.06381 0.06482 0.06793 0.07078 Eigenvalues --- 0.07675 0.07899 0.09406 0.10296 0.11317 Eigenvalues --- 0.11446 0.13888 0.15536 0.16768 0.17421 Eigenvalues --- 0.26140 0.32517 0.33385 0.33871 0.39664 Eigenvalues --- 0.40361 0.40412 0.40496 0.40502 0.40548 Eigenvalues --- 0.40722 0.45444 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.30754 -0.30754 0.29694 0.29694 0.22889 R2 R15 R3 A9 A25 1 0.22889 -0.22499 -0.22499 -0.14424 -0.14424 RFO step: Lambda0=4.387295865D-04 Lambda=-8.02284775D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.05017965 RMS(Int)= 0.00191745 Iteration 2 RMS(Cart)= 0.00215366 RMS(Int)= 0.00070461 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00070461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070461 ClnCor: largest displacement from symmetrization is 5.10D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03429 0.00021 0.00000 -0.00073 -0.00073 2.03357 R2 2.64788 -0.00999 0.00000 -0.01778 -0.01776 2.63012 R3 2.60438 0.01373 0.00000 0.01939 0.01936 2.62374 R4 2.03593 0.00005 0.00000 -0.00178 -0.00178 2.03415 R5 2.04507 0.00060 0.00000 -0.01152 -0.01168 2.03339 R6 4.67069 -0.00293 0.00000 -0.11283 -0.11234 4.55835 R7 4.67069 -0.00293 0.00000 -0.11283 -0.11234 4.55835 R8 6.07268 -0.00419 0.00000 -0.14249 -0.14256 5.93012 R9 2.03422 0.00021 0.00000 -0.00138 -0.00100 2.03322 R10 2.03988 -0.00174 0.00000 -0.00426 -0.00426 2.03562 R11 4.63509 -0.00178 0.00000 -0.08470 -0.08524 4.54986 R12 4.63509 -0.00178 0.00000 -0.08470 -0.08524 4.54986 R13 2.03429 0.00021 0.00000 -0.00073 -0.00073 2.03357 R14 2.64788 -0.00999 0.00000 -0.01778 -0.01776 2.63012 R15 2.60438 0.01373 0.00000 0.01939 0.01936 2.62374 R16 2.03593 0.00005 0.00000 -0.00178 -0.00178 2.03415 R17 2.04507 0.00060 0.00000 -0.01152 -0.01168 2.03339 R18 2.03422 0.00021 0.00000 -0.00138 -0.00100 2.03322 R19 2.03988 -0.00174 0.00000 -0.00426 -0.00426 2.03562 A1 2.04202 -0.00118 0.00000 0.01330 0.01298 2.05500 A2 2.03346 0.00106 0.00000 0.01910 0.01915 2.05262 A3 2.11972 0.00083 0.00000 -0.00989 -0.01111 2.10861 A4 2.03429 0.00205 0.00000 0.03195 0.03205 2.06634 A5 2.12386 -0.00376 0.00000 -0.04076 -0.04118 2.08268 A6 1.54542 0.00197 0.00000 0.02627 0.02596 1.57138 A7 1.97292 0.00118 0.00000 0.00693 0.00738 1.98030 A8 1.48561 0.00155 0.00000 0.01191 0.01172 1.49733 A9 0.95692 0.00187 0.00000 0.02273 0.02282 0.97975 A10 2.06877 0.00215 0.00000 0.01170 0.01052 2.07929 A11 2.03921 0.00186 0.00000 0.02280 0.02322 2.06243 A12 1.66710 -0.00206 0.00000 -0.05292 -0.05497 1.61213 A13 1.98708 -0.00202 0.00000 -0.00487 -0.00517 1.98191 A14 2.18071 -0.00152 0.00000 -0.02785 -0.02863 2.15208 A15 1.41381 0.00087 0.00000 0.05052 0.05225 1.46606 A16 0.93679 0.00142 0.00000 0.04353 0.04191 0.97870 A17 2.04202 -0.00118 0.00000 0.01330 0.01298 2.05500 A18 2.03346 0.00106 0.00000 0.01910 0.01915 2.05262 A19 2.11972 0.00083 0.00000 -0.00989 -0.01111 2.10861 A20 1.54542 0.00197 0.00000 0.02627 0.02596 1.57138 A21 1.48561 0.00155 0.00000 0.01191 0.01172 1.49733 A22 2.03429 0.00205 0.00000 0.03195 0.03205 2.06634 A23 2.12386 -0.00376 0.00000 -0.04076 -0.04118 2.08268 A24 1.97292 0.00118 0.00000 0.00693 0.00738 1.98030 A25 0.95692 0.00187 0.00000 0.02273 0.02282 0.97975 A26 1.66710 -0.00206 0.00000 -0.05292 -0.05497 1.61213 A27 2.18071 -0.00152 0.00000 -0.02785 -0.02863 2.15208 A28 1.41381 0.00087 0.00000 0.05052 0.05225 1.46606 A29 2.06877 0.00215 0.00000 0.01170 0.01052 2.07929 A30 2.03921 0.00186 0.00000 0.02280 0.02322 2.06243 A31 1.98708 -0.00202 0.00000 -0.00487 -0.00517 1.98191 A32 0.93679 0.00142 0.00000 0.04353 0.04191 0.97870 D1 -0.41337 0.00241 0.00000 0.05672 0.05614 -0.35723 D2 -2.95038 0.00285 0.00000 0.05644 0.05600 -2.89437 D3 1.04938 0.00498 0.00000 0.08080 0.08097 1.13036 D4 -3.10126 0.00045 0.00000 -0.00310 -0.00351 -3.10477 D5 0.64492 0.00088 0.00000 -0.00338 -0.00365 0.64127 D6 -1.63851 0.00302 0.00000 0.02097 0.02132 -1.61718 D7 2.81782 0.00281 0.00000 0.03812 0.03836 2.85618 D8 0.33473 0.00048 0.00000 -0.00564 -0.00633 0.32840 D9 -1.10857 0.00047 0.00000 -0.03669 -0.03713 -1.14570 D10 -0.77538 0.00421 0.00000 0.09630 0.09643 -0.67895 D11 3.02472 0.00188 0.00000 0.05253 0.05174 3.07645 D12 1.58142 0.00188 0.00000 0.02149 0.02094 1.60236 D13 -1.88119 -0.00043 0.00000 0.00085 0.00019 -1.88100 D14 1.84579 -0.00035 0.00000 -0.00805 -0.00881 1.83699 D15 2.03077 0.00214 0.00000 0.00580 0.00502 2.03580 D16 -2.21372 0.00388 0.00000 0.03424 0.03408 -2.17964 D17 2.03077 0.00214 0.00000 0.00580 0.00502 2.03580 D18 -2.21372 0.00388 0.00000 0.03424 0.03408 -2.17964 D19 1.95123 -0.00274 0.00000 -0.05072 -0.05090 1.90033 D20 -1.83012 0.00086 0.00000 0.00156 0.00180 -1.82833 D21 -0.15875 -0.00028 0.00000 0.05048 0.05174 -0.10701 D22 -1.91375 0.00060 0.00000 -0.07161 -0.07203 -1.98579 D23 0.36849 0.00048 0.00000 -0.12855 -0.12715 0.24134 D24 2.33866 -0.00158 0.00000 -0.10300 -0.10217 2.23648 D25 -1.91375 0.00060 0.00000 -0.07161 -0.07203 -1.98579 D26 0.36849 0.00048 0.00000 -0.12855 -0.12715 0.24134 D27 2.33866 -0.00158 0.00000 -0.10300 -0.10217 2.23648 D28 1.04938 0.00498 0.00000 0.08080 0.08097 1.13036 D29 -0.41337 0.00241 0.00000 0.05672 0.05614 -0.35723 D30 -2.95038 0.00285 0.00000 0.05644 0.05600 -2.89437 D31 -1.63851 0.00302 0.00000 0.02097 0.02132 -1.61718 D32 -3.10126 0.00045 0.00000 -0.00310 -0.00351 -3.10477 D33 0.64492 0.00088 0.00000 -0.00338 -0.00365 0.64127 D34 -1.10857 0.00047 0.00000 -0.03669 -0.03713 -1.14570 D35 2.81782 0.00281 0.00000 0.03812 0.03836 2.85618 D36 0.33473 0.00048 0.00000 -0.00564 -0.00633 0.32840 D37 1.58142 0.00188 0.00000 0.02149 0.02094 1.60236 D38 -0.77538 0.00421 0.00000 0.09630 0.09643 -0.67895 D39 3.02472 0.00188 0.00000 0.05253 0.05174 3.07645 D40 -1.88119 -0.00043 0.00000 0.00085 0.00019 -1.88100 D41 1.84579 -0.00035 0.00000 -0.00805 -0.00881 1.83699 D42 -0.15875 -0.00028 0.00000 0.05048 0.05174 -0.10701 D43 1.95123 -0.00274 0.00000 -0.05072 -0.05090 1.90033 D44 -1.83012 0.00086 0.00000 0.00156 0.00180 -1.82833 Item Value Threshold Converged? Maximum Force 0.013735 0.000450 NO RMS Force 0.003179 0.000300 NO Maximum Displacement 0.163436 0.001800 NO RMS Displacement 0.050553 0.001200 NO Predicted change in Energy=-4.670009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123723 1.433735 0.005432 2 1 0 -0.751807 2.059294 0.017641 3 6 0 0.527963 0.861508 1.208032 4 1 0 0.186271 1.306171 2.126844 5 1 0 1.509744 0.427278 1.281374 6 6 0 0.498876 0.875718 -1.209313 7 1 0 1.491455 0.474780 -1.317326 8 1 0 0.112209 1.317049 -2.112684 9 6 0 -0.123723 -1.433735 0.005432 10 1 0 0.751807 -2.059294 0.017641 11 6 0 -0.527963 -0.861508 1.208032 12 1 0 -0.186271 -1.306171 2.126844 13 1 0 -1.509744 -0.427278 1.281374 14 6 0 -0.498876 -0.875718 -1.209313 15 1 0 -1.491455 -0.474780 -1.317326 16 1 0 -0.112209 -1.317049 -2.112684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076117 0.000000 3 C 1.391798 2.118852 0.000000 4 H 2.126165 2.428152 1.076427 0.000000 5 H 2.135893 3.061880 1.076025 1.799682 0.000000 6 C 1.388426 2.114350 2.417562 3.378307 2.725156 7 H 2.130721 3.053694 2.730441 3.775848 2.599198 8 H 2.121359 2.415727 3.377503 4.240190 3.776828 9 C 2.878126 3.549069 2.671906 3.479019 2.785608 10 H 3.549069 4.384475 3.161996 4.011848 2.890421 11 C 2.671906 3.161996 2.020831 2.460320 2.412176 12 H 3.479019 4.011848 2.460320 2.638772 2.568293 13 H 2.785608 2.890421 2.412176 2.568293 3.138084 14 C 2.682686 3.191188 3.148953 4.044751 3.454833 15 H 2.828589 2.958166 3.498735 4.224791 4.071136 16 H 3.479783 4.043150 4.022821 4.994395 4.146449 6 7 8 9 10 6 C 0.000000 7 H 1.075933 0.000000 8 H 1.077202 1.801203 0.000000 9 C 2.682686 2.828589 3.479783 0.000000 10 H 3.191188 2.958166 4.043150 1.076117 0.000000 11 C 3.148953 3.498735 4.022821 1.391798 2.118852 12 H 4.044751 4.224791 4.994395 2.126165 2.428152 13 H 3.454833 4.071136 4.146449 2.135893 3.061880 14 C 2.015697 2.407681 2.449026 1.388426 2.114350 15 H 2.407681 3.130402 2.532782 2.130721 3.053694 16 H 2.449026 2.532782 2.643640 2.121359 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.076427 0.000000 13 H 1.076025 1.799682 0.000000 14 C 2.417562 3.378307 2.725156 0.000000 15 H 2.730441 3.775848 2.599198 1.075933 0.000000 16 H 3.377503 4.240190 3.776828 1.077202 1.801203 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 -0.253735 1.416517 0.004529 2 1 0 -1.261914 1.792618 0.016738 3 6 0 0.285518 0.969237 1.207130 4 1 0 -0.160139 1.309632 2.125942 5 1 0 1.346484 0.805527 1.280472 6 6 0 0.253735 0.975386 -1.210215 7 1 0 1.316461 0.846631 -1.318228 8 1 0 -0.234479 1.300857 -2.113587 9 6 0 0.253735 -1.416517 0.004529 10 1 0 1.261914 -1.792618 0.016738 11 6 0 -0.285518 -0.969237 1.207130 12 1 0 0.160139 -1.309632 2.125942 13 1 0 -1.346484 -0.805527 1.280472 14 6 0 -0.253735 -0.975386 -1.210215 15 1 0 -1.316461 -0.846631 -1.318228 16 1 0 0.234479 -1.300857 -2.113587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5723331 4.0365619 2.4681277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5666422949 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002234 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618890860 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0018 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 -0.002086122 -0.002944636 0.002517698 2 1 0.000719603 0.001112393 0.000495309 3 6 -0.000864661 0.002432715 -0.000509215 4 1 -0.000299471 -0.000777986 0.000282917 5 1 -0.001487270 -0.000546272 -0.001131924 6 6 0.000652625 0.001571075 -0.002487206 7 1 -0.001610843 -0.001531312 0.000834338 8 1 0.000774953 -0.000599303 -0.000001917 9 6 0.002086122 0.002944636 0.002517698 10 1 -0.000719603 -0.001112393 0.000495309 11 6 0.000864661 -0.002432715 -0.000509215 12 1 0.000299471 0.000777986 0.000282917 13 1 0.001487270 0.000546272 -0.001131924 14 6 -0.000652625 -0.001571075 -0.002487206 15 1 0.001610843 0.001531312 0.000834338 16 1 -0.000774953 0.000599303 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944636 RMS 0.001421997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830737 RMS 0.000599752 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16941 0.00686 0.00747 0.00779 0.00846 Eigenvalues --- 0.01078 0.02008 0.02219 0.02319 0.02352 Eigenvalues --- 0.02958 0.02971 0.03390 0.03643 0.04784 Eigenvalues --- 0.05600 0.06463 0.06737 0.07110 0.07155 Eigenvalues --- 0.07718 0.07966 0.09470 0.10444 0.11548 Eigenvalues --- 0.11723 0.14267 0.15793 0.17023 0.17744 Eigenvalues --- 0.26359 0.32716 0.33480 0.34386 0.39707 Eigenvalues --- 0.40362 0.40417 0.40503 0.40506 0.40555 Eigenvalues --- 0.40723 0.45566 Eigenvectors required to have negative eigenvalues: R6 R7 R11 R12 R14 1 -0.30644 -0.30644 0.29971 0.29971 0.22693 R2 R15 R3 A9 A25 1 0.22693 -0.22180 -0.22180 -0.14670 -0.14670 RFO step: Lambda0=5.507671673D-06 Lambda=-9.47319373D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02555095 RMS(Int)= 0.00053046 Iteration 2 RMS(Cart)= 0.00063758 RMS(Int)= 0.00023803 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00023803 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 0.00007 0.00000 -0.00057 -0.00057 2.03299 R2 2.63012 -0.00183 0.00000 -0.00127 -0.00132 2.62879 R3 2.62374 0.00172 0.00000 -0.00093 -0.00087 2.62287 R4 2.03415 0.00002 0.00000 0.00019 0.00019 2.03434 R5 2.03339 0.00031 0.00000 -0.00504 -0.00512 2.02827 R6 4.55835 -0.00089 0.00000 -0.04950 -0.04945 4.50890 R7 4.55835 -0.00089 0.00000 -0.04950 -0.04945 4.50890 R8 5.93012 -0.00094 0.00000 -0.06951 -0.06947 5.86065 R9 2.03322 -0.00048 0.00000 -0.00611 -0.00599 2.02723 R10 2.03562 -0.00052 0.00000 -0.00259 -0.00259 2.03302 R11 4.54986 -0.00078 0.00000 -0.04943 -0.04952 4.50034 R12 4.54986 -0.00078 0.00000 -0.04943 -0.04952 4.50034 R13 2.03357 0.00007 0.00000 -0.00057 -0.00057 2.03299 R14 2.63012 -0.00183 0.00000 -0.00127 -0.00132 2.62879 R15 2.62374 0.00172 0.00000 -0.00093 -0.00087 2.62287 R16 2.03415 0.00002 0.00000 0.00019 0.00019 2.03434 R17 2.03339 0.00031 0.00000 -0.00504 -0.00512 2.02827 R18 2.03322 -0.00048 0.00000 -0.00611 -0.00599 2.02723 R19 2.03562 -0.00052 0.00000 -0.00259 -0.00259 2.03302 A1 2.05500 -0.00015 0.00000 0.01021 0.00983 2.06483 A2 2.05262 0.00034 0.00000 0.01418 0.01391 2.06653 A3 2.10861 0.00005 0.00000 -0.00842 -0.00871 2.09989 A4 2.06634 0.00043 0.00000 0.00600 0.00592 2.07225 A5 2.08268 -0.00073 0.00000 -0.00502 -0.00522 2.07746 A6 1.57138 0.00021 0.00000 0.00000 -0.00019 1.57119 A7 1.98030 0.00038 0.00000 0.01608 0.01596 1.99626 A8 1.49733 0.00011 0.00000 -0.01383 -0.01374 1.48359 A9 0.97975 0.00033 0.00000 0.01461 0.01454 0.99429 A10 2.07929 0.00040 0.00000 -0.00860 -0.00864 2.07066 A11 2.06243 0.00047 0.00000 0.01661 0.01672 2.07915 A12 1.61213 -0.00056 0.00000 -0.03250 -0.03305 1.57908 A13 1.98191 -0.00041 0.00000 -0.00017 -0.00028 1.98162 A14 2.15208 -0.00035 0.00000 -0.00329 -0.00408 2.14799 A15 1.46606 0.00027 0.00000 0.03331 0.03382 1.49988 A16 0.97870 0.00037 0.00000 0.01101 0.01045 0.98915 A17 2.05500 -0.00015 0.00000 0.01021 0.00983 2.06483 A18 2.05262 0.00034 0.00000 0.01418 0.01391 2.06653 A19 2.10861 0.00005 0.00000 -0.00842 -0.00871 2.09989 A20 1.57138 0.00021 0.00000 0.00000 -0.00019 1.57119 A21 1.49733 0.00011 0.00000 -0.01383 -0.01374 1.48359 A22 2.06634 0.00043 0.00000 0.00600 0.00592 2.07225 A23 2.08268 -0.00073 0.00000 -0.00502 -0.00522 2.07746 A24 1.98030 0.00038 0.00000 0.01608 0.01596 1.99626 A25 0.97975 0.00033 0.00000 0.01461 0.01454 0.99429 A26 1.61213 -0.00056 0.00000 -0.03250 -0.03305 1.57908 A27 2.15208 -0.00035 0.00000 -0.00329 -0.00408 2.14799 A28 1.46606 0.00027 0.00000 0.03331 0.03382 1.49988 A29 2.07929 0.00040 0.00000 -0.00860 -0.00864 2.07066 A30 2.06243 0.00047 0.00000 0.01661 0.01672 2.07915 A31 1.98191 -0.00041 0.00000 -0.00017 -0.00028 1.98162 A32 0.97870 0.00037 0.00000 0.01101 0.01045 0.98915 D1 -0.35723 0.00083 0.00000 0.05927 0.05924 -0.29799 D2 -2.89437 0.00056 0.00000 0.02366 0.02356 -2.87081 D3 1.13036 0.00105 0.00000 0.04326 0.04318 1.17354 D4 -3.10477 0.00010 0.00000 0.01105 0.01108 -3.09369 D5 0.64127 -0.00017 0.00000 -0.02456 -0.02460 0.61667 D6 -1.61718 0.00032 0.00000 -0.00495 -0.00498 -1.62216 D7 2.85618 0.00045 0.00000 0.00443 0.00432 2.86050 D8 0.32840 -0.00020 0.00000 -0.00911 -0.00928 0.31912 D9 -1.14570 -0.00021 0.00000 -0.02937 -0.02940 -1.17510 D10 -0.67895 0.00108 0.00000 0.05173 0.05163 -0.62732 D11 3.07645 0.00042 0.00000 0.03818 0.03803 3.11449 D12 1.60236 0.00042 0.00000 0.01792 0.01791 1.62027 D13 -1.88100 0.00004 0.00000 0.01234 0.01238 -1.86862 D14 1.83699 -0.00026 0.00000 -0.01874 -0.01891 1.81808 D15 2.03580 0.00042 0.00000 -0.00147 -0.00157 2.03423 D16 -2.17964 0.00082 0.00000 0.00509 0.00498 -2.17465 D17 2.03580 0.00042 0.00000 -0.00147 -0.00157 2.03423 D18 -2.17964 0.00082 0.00000 0.00509 0.00498 -2.17465 D19 1.90033 -0.00065 0.00000 -0.02313 -0.02291 1.87742 D20 -1.82833 0.00026 0.00000 -0.00437 -0.00412 -1.83245 D21 -0.10701 0.00012 0.00000 0.03746 0.03797 -0.06904 D22 -1.98579 -0.00011 0.00000 -0.04659 -0.04678 -2.03257 D23 0.24134 -0.00025 0.00000 -0.08777 -0.08759 0.15374 D24 2.23648 -0.00064 0.00000 -0.06614 -0.06577 2.17071 D25 -1.98579 -0.00011 0.00000 -0.04659 -0.04678 -2.03257 D26 0.24134 -0.00025 0.00000 -0.08777 -0.08759 0.15374 D27 2.23648 -0.00064 0.00000 -0.06614 -0.06577 2.17071 D28 1.13036 0.00105 0.00000 0.04326 0.04318 1.17354 D29 -0.35723 0.00083 0.00000 0.05927 0.05924 -0.29799 D30 -2.89437 0.00056 0.00000 0.02366 0.02356 -2.87081 D31 -1.61718 0.00032 0.00000 -0.00495 -0.00498 -1.62216 D32 -3.10477 0.00010 0.00000 0.01105 0.01108 -3.09369 D33 0.64127 -0.00017 0.00000 -0.02456 -0.02460 0.61667 D34 -1.14570 -0.00021 0.00000 -0.02937 -0.02940 -1.17510 D35 2.85618 0.00045 0.00000 0.00443 0.00432 2.86050 D36 0.32840 -0.00020 0.00000 -0.00911 -0.00928 0.31912 D37 1.60236 0.00042 0.00000 0.01792 0.01791 1.62027 D38 -0.67895 0.00108 0.00000 0.05173 0.05163 -0.62732 D39 3.07645 0.00042 0.00000 0.03818 0.03803 3.11449 D40 -1.88100 0.00004 0.00000 0.01234 0.01238 -1.86862 D41 1.83699 -0.00026 0.00000 -0.01874 -0.01891 1.81808 D42 -0.10701 0.00012 0.00000 0.03746 0.03797 -0.06904 D43 1.90033 -0.00065 0.00000 -0.02313 -0.02291 1.87742 D44 -1.82833 0.00026 0.00000 -0.00437 -0.00412 -1.83245 Item Value Threshold Converged? Maximum Force 0.001831 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.082610 0.001800 NO RMS Displacement 0.025687 0.001200 NO Predicted change in Energy=-5.091177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103022 1.429595 -0.000560 2 1 0 -0.756094 2.077120 0.002094 3 6 0 0.509569 0.868108 1.205509 4 1 0 0.148932 1.298148 2.124161 5 1 0 1.488725 0.433873 1.274036 6 6 0 0.502037 0.867022 -1.205030 7 1 0 1.485234 0.443485 -1.274008 8 1 0 0.155925 1.301828 -2.126202 9 6 0 -0.103022 -1.429595 -0.000560 10 1 0 0.756094 -2.077120 0.002094 11 6 0 -0.509569 -0.868108 1.205509 12 1 0 -0.148932 -1.298148 2.124161 13 1 0 -1.488725 -0.433873 1.274036 14 6 0 -0.502037 -0.867022 -1.205030 15 1 0 -1.485234 -0.443485 -1.274008 16 1 0 -0.155925 -1.301828 -2.126202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075814 0.000000 3 C 1.391097 2.124105 0.000000 4 H 2.129278 2.434962 1.076529 0.000000 5 H 2.129843 3.058972 1.073313 1.806856 0.000000 6 C 1.387966 2.122352 2.410551 3.375509 2.703135 7 H 2.122402 3.052990 2.698190 3.750160 2.548064 8 H 2.130135 2.441823 3.378384 4.250371 3.753841 9 C 2.866606 3.567010 2.666330 3.466772 2.762385 10 H 3.567010 4.420907 3.191137 4.032896 2.908551 11 C 2.666330 3.191137 2.013229 2.443401 2.386007 12 H 3.466772 4.032896 2.443401 2.613326 2.530717 13 H 2.762385 2.908551 2.386007 2.530717 3.101320 14 C 2.662949 3.192125 3.137630 4.024330 3.435292 15 H 2.766344 2.917795 3.442023 4.153472 4.013317 16 H 3.470747 4.038210 4.031353 4.991833 4.156820 6 7 8 9 10 6 C 0.000000 7 H 1.072762 0.000000 8 H 1.075829 1.797235 0.000000 9 C 2.662949 2.766344 3.470747 0.000000 10 H 3.192125 2.917795 4.038210 1.075814 0.000000 11 C 3.137630 3.442023 4.031353 1.391097 2.124105 12 H 4.024330 4.153472 4.991833 2.129278 2.434962 13 H 3.435292 4.013317 4.156820 2.129843 3.058972 14 C 2.003765 2.381477 2.446505 1.387966 2.122352 15 H 2.381477 3.100064 2.542785 2.122402 3.052990 16 H 2.446505 2.542785 2.622266 2.130135 2.441823 11 12 13 14 15 11 C 0.000000 12 H 1.076529 0.000000 13 H 1.073313 1.806856 0.000000 14 C 2.410551 3.375509 2.703135 0.000000 15 H 2.698190 3.750160 2.548064 1.072762 0.000000 16 H 3.378384 4.250371 3.753841 1.075829 1.797235 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 -0.264586 1.408670 -0.000543 2 1 0 -1.260320 1.815957 0.002111 3 6 0 0.271593 0.969283 1.205527 4 1 0 -0.186703 1.293256 2.124179 5 1 0 1.329067 0.798829 1.274054 6 6 0 0.264586 0.966314 -1.205012 7 1 0 1.323243 0.807235 -1.273990 8 1 0 -0.180879 1.298596 -2.126185 9 6 0 0.264586 -1.408670 -0.000543 10 1 0 1.260320 -1.815957 0.002111 11 6 0 -0.271593 -0.969283 1.205527 12 1 0 0.186703 -1.293256 2.124179 13 1 0 -1.329067 -0.798829 1.274054 14 6 0 -0.264586 -0.966314 -1.205012 15 1 0 -1.323243 -0.807235 -1.273990 16 1 0 0.180879 -1.298596 -2.126185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950389 4.0704416 2.4879335 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2069979172 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.86D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000116 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619208156 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0016 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 0.001727864 0.001706552 0.003767783 2 1 -0.000152451 -0.000394500 0.000100159 3 6 -0.003241366 0.002492789 -0.002107731 4 1 0.001341407 0.000046686 -0.000005854 5 1 0.000517613 0.000352097 0.000413241 6 6 0.000197895 -0.000114085 -0.001980222 7 1 0.001181002 -0.000597366 -0.000159916 8 1 -0.000492634 0.000183411 -0.000027460 9 6 -0.001727864 -0.001706552 0.003767783 10 1 0.000152451 0.000394500 0.000100159 11 6 0.003241366 -0.002492789 -0.002107731 12 1 -0.001341407 -0.000046686 -0.000005854 13 1 -0.000517613 -0.000352097 0.000413241 14 6 -0.000197895 0.000114085 -0.001980222 15 1 -0.001181002 0.000597366 -0.000159916 16 1 0.000492634 -0.000183411 -0.000027460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767783 RMS 0.001441034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570277 RMS 0.000710013 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17254 0.00689 0.00767 0.00783 0.00833 Eigenvalues --- 0.00847 0.01588 0.02187 0.02382 0.02418 Eigenvalues --- 0.02850 0.02991 0.03425 0.03622 0.04799 Eigenvalues --- 0.05638 0.06594 0.06863 0.07200 0.07494 Eigenvalues --- 0.07752 0.08055 0.09776 0.10794 0.11719 Eigenvalues --- 0.11924 0.14368 0.15906 0.17100 0.17872 Eigenvalues --- 0.26401 0.33494 0.33596 0.34558 0.39728 Eigenvalues --- 0.40363 0.40420 0.40500 0.40534 0.40602 Eigenvalues --- 0.40723 0.45565 Eigenvectors required to have negative eigenvalues: R7 R6 R11 R12 R2 1 -0.30569 -0.30569 0.29704 0.29704 0.23005 R14 R3 R15 A25 A9 1 0.23005 -0.22009 -0.22009 -0.15670 -0.15670 RFO step: Lambda0=4.860574399D-05 Lambda=-2.94609663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00685236 RMS(Int)= 0.00004639 Iteration 2 RMS(Cart)= 0.00003183 RMS(Int)= 0.00002658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002658 ClnCor: largest displacement from symmetrization is 7.35D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 -0.00012 0.00000 -0.00001 -0.00001 2.03298 R2 2.62879 -0.00209 0.00000 -0.00546 -0.00547 2.62333 R3 2.62287 0.00257 0.00000 0.00415 0.00415 2.62703 R4 2.03434 -0.00044 0.00000 -0.00113 -0.00113 2.03322 R5 2.02827 0.00091 0.00000 0.00287 0.00287 2.03114 R6 4.50890 0.00094 0.00000 0.01666 0.01668 4.52558 R7 4.50890 0.00094 0.00000 0.01666 0.01668 4.52558 R8 5.86065 -0.00034 0.00000 0.01783 0.01781 5.87846 R9 2.02723 0.00116 0.00000 0.00003 0.00004 2.02727 R10 2.03302 0.00026 0.00000 0.00094 0.00094 2.03396 R11 4.50034 0.00067 0.00000 0.02777 0.02776 4.52810 R12 4.50034 0.00067 0.00000 0.02777 0.02776 4.52810 R13 2.03299 -0.00012 0.00000 -0.00001 -0.00001 2.03298 R14 2.62879 -0.00209 0.00000 -0.00546 -0.00547 2.62333 R15 2.62287 0.00257 0.00000 0.00415 0.00415 2.62703 R16 2.03434 -0.00044 0.00000 -0.00113 -0.00113 2.03322 R17 2.02827 0.00091 0.00000 0.00287 0.00287 2.03114 R18 2.02723 0.00116 0.00000 0.00003 0.00004 2.02727 R19 2.03302 0.00026 0.00000 0.00094 0.00094 2.03396 A1 2.06483 -0.00008 0.00000 -0.00117 -0.00118 2.06366 A2 2.06653 -0.00005 0.00000 -0.00064 -0.00064 2.06589 A3 2.09989 -0.00002 0.00000 0.00187 0.00188 2.10177 A4 2.07225 0.00049 0.00000 0.00788 0.00783 2.08008 A5 2.07746 0.00024 0.00000 -0.00050 -0.00053 2.07693 A6 1.57119 0.00091 0.00000 0.01002 0.01001 1.58120 A7 1.99626 -0.00082 0.00000 -0.01424 -0.01424 1.98202 A8 1.48359 0.00090 0.00000 0.00509 0.00504 1.48864 A9 0.99429 0.00143 0.00000 -0.00055 -0.00057 0.99372 A10 2.07066 0.00007 0.00000 0.00390 0.00387 2.07453 A11 2.07915 -0.00027 0.00000 -0.00668 -0.00673 2.07242 A12 1.57908 0.00026 0.00000 -0.00095 -0.00095 1.57813 A13 1.98162 0.00033 0.00000 0.01096 0.01094 1.99256 A14 2.14799 -0.00045 0.00000 -0.00542 -0.00541 2.14258 A15 1.49988 -0.00012 0.00000 -0.01083 -0.01083 1.48905 A16 0.98915 0.00044 0.00000 0.00524 0.00523 0.99438 A17 2.06483 -0.00008 0.00000 -0.00117 -0.00118 2.06366 A18 2.06653 -0.00005 0.00000 -0.00064 -0.00064 2.06589 A19 2.09989 -0.00002 0.00000 0.00187 0.00188 2.10177 A20 1.57119 0.00091 0.00000 0.01002 0.01001 1.58120 A21 1.48359 0.00090 0.00000 0.00509 0.00504 1.48864 A22 2.07225 0.00049 0.00000 0.00788 0.00783 2.08008 A23 2.07746 0.00024 0.00000 -0.00050 -0.00053 2.07693 A24 1.99626 -0.00082 0.00000 -0.01424 -0.01424 1.98202 A25 0.99429 0.00143 0.00000 -0.00055 -0.00057 0.99372 A26 1.57908 0.00026 0.00000 -0.00095 -0.00095 1.57813 A27 2.14799 -0.00045 0.00000 -0.00542 -0.00541 2.14258 A28 1.49988 -0.00012 0.00000 -0.01083 -0.01083 1.48905 A29 2.07066 0.00007 0.00000 0.00390 0.00387 2.07453 A30 2.07915 -0.00027 0.00000 -0.00668 -0.00673 2.07242 A31 1.98162 0.00033 0.00000 0.01096 0.01094 1.99256 A32 0.98915 0.00044 0.00000 0.00524 0.00523 0.99438 D1 -0.29799 -0.00062 0.00000 -0.00571 -0.00575 -0.30374 D2 -2.87081 -0.00018 0.00000 0.01178 0.01179 -2.85902 D3 1.17354 0.00088 0.00000 0.00519 0.00521 1.17875 D4 -3.09369 -0.00015 0.00000 -0.00576 -0.00582 -3.09950 D5 0.61667 0.00030 0.00000 0.01172 0.01173 0.62840 D6 -1.62216 0.00135 0.00000 0.00514 0.00515 -1.61701 D7 2.86050 0.00049 0.00000 0.00132 0.00131 2.86181 D8 0.31912 0.00016 0.00000 -0.01695 -0.01692 0.30220 D9 -1.17510 0.00015 0.00000 -0.00424 -0.00426 -1.17936 D10 -0.62732 0.00001 0.00000 0.00127 0.00127 -0.62605 D11 3.11449 -0.00032 0.00000 -0.01699 -0.01696 3.09753 D12 1.62027 -0.00033 0.00000 -0.00429 -0.00431 1.61596 D13 -1.86862 -0.00002 0.00000 -0.00792 -0.00790 -1.87652 D14 1.81808 0.00001 0.00000 0.00214 0.00207 1.82015 D15 2.03423 -0.00024 0.00000 -0.00672 -0.00675 2.02748 D16 -2.17465 0.00011 0.00000 -0.00004 -0.00003 -2.17468 D17 2.03423 -0.00024 0.00000 -0.00672 -0.00675 2.02748 D18 -2.17465 0.00011 0.00000 -0.00004 -0.00003 -2.17468 D19 1.87742 0.00001 0.00000 -0.00345 -0.00347 1.87395 D20 -1.83245 0.00012 0.00000 0.00817 0.00826 -1.82419 D21 -0.06904 -0.00005 0.00000 -0.00105 -0.00104 -0.07007 D22 -2.03257 -0.00004 0.00000 0.00162 0.00163 -2.03094 D23 0.15374 0.00005 0.00000 0.00330 0.00329 0.15703 D24 2.17071 0.00026 0.00000 0.00792 0.00794 2.17866 D25 -2.03257 -0.00004 0.00000 0.00162 0.00163 -2.03094 D26 0.15374 0.00005 0.00000 0.00330 0.00329 0.15703 D27 2.17071 0.00026 0.00000 0.00792 0.00794 2.17866 D28 1.17354 0.00088 0.00000 0.00519 0.00521 1.17875 D29 -0.29799 -0.00062 0.00000 -0.00571 -0.00575 -0.30374 D30 -2.87081 -0.00018 0.00000 0.01178 0.01179 -2.85902 D31 -1.62216 0.00135 0.00000 0.00514 0.00515 -1.61701 D32 -3.09369 -0.00015 0.00000 -0.00576 -0.00582 -3.09950 D33 0.61667 0.00030 0.00000 0.01172 0.01173 0.62840 D34 -1.17510 0.00015 0.00000 -0.00424 -0.00426 -1.17936 D35 2.86050 0.00049 0.00000 0.00132 0.00131 2.86181 D36 0.31912 0.00016 0.00000 -0.01695 -0.01692 0.30220 D37 1.62027 -0.00033 0.00000 -0.00429 -0.00431 1.61596 D38 -0.62732 0.00001 0.00000 0.00127 0.00127 -0.62605 D39 3.11449 -0.00032 0.00000 -0.01699 -0.01696 3.09753 D40 -1.86862 -0.00002 0.00000 -0.00792 -0.00790 -1.87652 D41 1.81808 0.00001 0.00000 0.00214 0.00207 1.82015 D42 -0.06904 -0.00005 0.00000 -0.00105 -0.00104 -0.07007 D43 1.87742 0.00001 0.00000 -0.00345 -0.00347 1.87395 D44 -1.83245 0.00012 0.00000 0.00817 0.00826 -1.82419 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.022936 0.001800 NO RMS Displacement 0.006850 0.001200 NO Predicted change in Energy=-1.238710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107485 1.435929 -0.000523 2 1 0 -0.749882 2.085762 0.000381 3 6 0 0.506869 0.873805 1.204310 4 1 0 0.152706 1.301720 2.125770 5 1 0 1.490054 0.446010 1.279189 6 6 0 0.508948 0.873832 -1.206932 7 1 0 1.489999 0.445572 -1.277631 8 1 0 0.150112 1.307034 -2.124564 9 6 0 -0.107485 -1.435929 -0.000523 10 1 0 0.749882 -2.085762 0.000381 11 6 0 -0.506869 -0.873805 1.204310 12 1 0 -0.152706 -1.301720 2.125770 13 1 0 -1.490054 -0.446010 1.279189 14 6 0 -0.508948 -0.873832 -1.206932 15 1 0 -1.489999 -0.445572 -1.277631 16 1 0 -0.150112 -1.307034 -2.124564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075807 0.000000 3 C 1.388205 2.120780 0.000000 4 H 2.131004 2.438579 1.075933 0.000000 5 H 2.128168 3.056378 1.074834 1.799289 0.000000 6 C 1.390162 2.123919 2.411242 3.378891 2.706731 7 H 2.126772 3.056240 2.703693 3.755594 2.556819 8 H 2.128376 2.435528 3.375850 4.250339 3.757970 9 C 2.879893 3.579802 2.676551 3.476140 2.780555 10 H 3.579802 4.432934 3.204300 4.043382 2.931395 11 C 2.676551 3.204300 2.020348 2.452965 2.394831 12 H 3.476140 4.043382 2.452965 2.621294 2.543604 13 H 2.780555 2.931395 2.394831 2.543604 3.110746 14 C 2.677762 3.205441 3.146459 4.034566 3.452360 15 H 2.779030 2.930655 3.447936 4.163490 4.026532 16 H 3.478758 4.047985 4.033496 4.996263 4.165194 6 7 8 9 10 6 C 0.000000 7 H 1.072784 0.000000 8 H 1.076326 1.804082 0.000000 9 C 2.677762 2.779030 3.478758 0.000000 10 H 3.205441 2.930655 4.047985 1.075807 0.000000 11 C 3.146459 3.447936 4.033496 1.388205 2.120780 12 H 4.034566 4.163490 4.996263 2.131004 2.438579 13 H 3.452360 4.026532 4.165194 2.128168 3.056378 14 C 2.022485 2.396167 2.456133 1.390162 2.123919 15 H 2.396167 3.110390 2.545366 2.126772 3.056240 16 H 2.456133 2.545366 2.631253 2.128376 2.435528 11 12 13 14 15 11 C 0.000000 12 H 1.075933 0.000000 13 H 1.074834 1.799289 0.000000 14 C 2.411242 3.378891 2.706731 0.000000 15 H 2.703693 3.755594 2.556819 1.072784 0.000000 16 H 3.375850 4.250339 3.757970 1.076326 1.804082 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 -0.265228 1.415309 0.000161 2 1 0 -1.260824 1.822923 0.001064 3 6 0 0.265228 0.974733 1.204993 4 1 0 -0.187029 1.297234 2.126454 5 1 0 1.325341 0.814038 1.279872 6 6 0 0.267231 0.975294 -1.206248 7 1 0 1.325401 0.813600 -1.276947 8 1 0 -0.190901 1.301702 -2.123881 9 6 0 0.265228 -1.415309 0.000161 10 1 0 1.260824 -1.822923 0.001064 11 6 0 -0.265228 -0.974733 1.204993 12 1 0 0.187029 -1.297234 2.126454 13 1 0 -1.325341 -0.814038 1.279872 14 6 0 -0.267231 -0.975294 -1.206248 15 1 0 -1.325401 -0.813600 -1.276947 16 1 0 0.190901 -1.301702 -2.123881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929261 4.0300974 2.4713455 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7430768323 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000979 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619283911 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0017 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 0.000756059 0.000229008 -0.000783864 2 1 -0.000297145 -0.000501172 -0.000230113 3 6 0.000538287 -0.000359802 0.001373324 4 1 -0.000129014 0.000519247 -0.000157093 5 1 -0.000490286 -0.000249473 -0.000430260 6 6 -0.002652537 0.001156354 0.000719776 7 1 0.000731643 -0.000597711 -0.000394211 8 1 0.000796484 -0.000165123 -0.000097559 9 6 -0.000756059 -0.000229008 -0.000783864 10 1 0.000297145 0.000501172 -0.000230113 11 6 -0.000538287 0.000359802 0.001373324 12 1 0.000129014 -0.000519247 -0.000157093 13 1 0.000490286 0.000249473 -0.000430260 14 6 0.002652537 -0.001156354 0.000719776 15 1 -0.000731643 0.000597711 -0.000394211 16 1 -0.000796484 0.000165123 -0.000097559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652537 RMS 0.000799613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119883 RMS 0.000301783 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17192 0.00690 0.00782 0.00789 0.00847 Eigenvalues --- 0.01207 0.01610 0.02014 0.02384 0.02414 Eigenvalues --- 0.02877 0.02998 0.03420 0.03774 0.04806 Eigenvalues --- 0.05640 0.06863 0.07209 0.07418 0.07512 Eigenvalues --- 0.07754 0.07946 0.09490 0.10976 0.11723 Eigenvalues --- 0.11977 0.14391 0.15907 0.17238 0.17888 Eigenvalues --- 0.26414 0.33506 0.33520 0.35109 0.39731 Eigenvalues --- 0.40363 0.40420 0.40501 0.40577 0.40632 Eigenvalues --- 0.40723 0.45558 Eigenvectors required to have negative eigenvalues: R7 R6 R11 R12 R2 1 -0.30476 -0.30476 0.29875 0.29875 0.23129 R14 R3 R15 A25 A9 1 0.23129 -0.22194 -0.22194 -0.15406 -0.15406 RFO step: Lambda0=8.552381026D-12 Lambda=-7.04533391D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247722 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 ClnCor: largest displacement from symmetrization is 3.97D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 -0.00007 0.00000 0.00007 0.00007 2.03305 R2 2.62333 0.00081 0.00000 0.00252 0.00252 2.62585 R3 2.62703 -0.00057 0.00000 -0.00203 -0.00203 2.62499 R4 2.03322 0.00011 0.00000 0.00016 0.00016 2.03338 R5 2.03114 -0.00014 0.00000 -0.00069 -0.00068 2.03046 R6 4.52558 0.00000 0.00000 -0.00584 -0.00584 4.51974 R7 4.52558 0.00000 0.00000 -0.00584 -0.00584 4.51974 R8 5.87846 -0.00023 0.00000 -0.00739 -0.00740 5.87106 R9 2.02727 0.00112 0.00000 0.00227 0.00227 2.02954 R10 2.03396 -0.00025 0.00000 -0.00035 -0.00035 2.03361 R11 4.52810 -0.00018 0.00000 -0.00638 -0.00638 4.52172 R12 4.52810 -0.00018 0.00000 -0.00638 -0.00638 4.52172 R13 2.03298 -0.00007 0.00000 0.00007 0.00007 2.03305 R14 2.62333 0.00081 0.00000 0.00252 0.00252 2.62585 R15 2.62703 -0.00057 0.00000 -0.00203 -0.00203 2.62499 R16 2.03322 0.00011 0.00000 0.00016 0.00016 2.03338 R17 2.03114 -0.00014 0.00000 -0.00069 -0.00068 2.03046 R18 2.02727 0.00112 0.00000 0.00227 0.00227 2.02954 R19 2.03396 -0.00025 0.00000 -0.00035 -0.00035 2.03361 A1 2.06366 0.00007 0.00000 -0.00114 -0.00115 2.06251 A2 2.06589 -0.00041 0.00000 -0.00257 -0.00258 2.06332 A3 2.10177 0.00031 0.00000 0.00134 0.00134 2.10311 A4 2.08008 -0.00022 0.00000 -0.00329 -0.00329 2.07679 A5 2.07693 -0.00024 0.00000 -0.00245 -0.00245 2.07447 A6 1.58120 -0.00009 0.00000 -0.00113 -0.00114 1.58006 A7 1.98202 0.00045 0.00000 0.00483 0.00483 1.98685 A8 1.48864 0.00018 0.00000 0.00326 0.00327 1.49190 A9 0.99372 0.00012 0.00000 0.00144 0.00143 0.99515 A10 2.07453 -0.00010 0.00000 0.00033 0.00033 2.07487 A11 2.07242 0.00048 0.00000 0.00385 0.00383 2.07625 A12 1.57813 0.00020 0.00000 0.00377 0.00377 1.58190 A13 1.99256 -0.00044 0.00000 -0.00681 -0.00681 1.98575 A14 2.14258 -0.00015 0.00000 -0.00210 -0.00211 2.14047 A15 1.48905 0.00020 0.00000 0.00428 0.00427 1.49331 A16 0.99438 0.00014 0.00000 0.00172 0.00172 0.99610 A17 2.06366 0.00007 0.00000 -0.00114 -0.00115 2.06251 A18 2.06589 -0.00041 0.00000 -0.00257 -0.00258 2.06332 A19 2.10177 0.00031 0.00000 0.00134 0.00134 2.10311 A20 1.58120 -0.00009 0.00000 -0.00113 -0.00114 1.58006 A21 1.48864 0.00018 0.00000 0.00326 0.00327 1.49190 A22 2.08008 -0.00022 0.00000 -0.00329 -0.00329 2.07679 A23 2.07693 -0.00024 0.00000 -0.00245 -0.00245 2.07447 A24 1.98202 0.00045 0.00000 0.00483 0.00483 1.98685 A25 0.99372 0.00012 0.00000 0.00144 0.00143 0.99515 A26 1.57813 0.00020 0.00000 0.00377 0.00377 1.58190 A27 2.14258 -0.00015 0.00000 -0.00210 -0.00211 2.14047 A28 1.48905 0.00020 0.00000 0.00428 0.00427 1.49331 A29 2.07453 -0.00010 0.00000 0.00033 0.00033 2.07487 A30 2.07242 0.00048 0.00000 0.00385 0.00383 2.07625 A31 1.99256 -0.00044 0.00000 -0.00681 -0.00681 1.98575 A32 0.99438 0.00014 0.00000 0.00172 0.00172 0.99610 D1 -0.30374 -0.00017 0.00000 -0.00929 -0.00929 -0.31303 D2 -2.85902 -0.00031 0.00000 -0.00919 -0.00919 -2.86821 D3 1.17875 -0.00001 0.00000 -0.00606 -0.00606 1.17269 D4 -3.09950 0.00001 0.00000 -0.00117 -0.00117 -3.10067 D5 0.62840 -0.00012 0.00000 -0.00107 -0.00107 0.62733 D6 -1.61701 0.00017 0.00000 0.00206 0.00206 -1.61495 D7 2.86181 0.00012 0.00000 0.00498 0.00498 2.86678 D8 0.30220 0.00035 0.00000 0.01203 0.01203 0.31424 D9 -1.17936 0.00003 0.00000 0.00523 0.00522 -1.17414 D10 -0.62605 0.00003 0.00000 -0.00287 -0.00287 -0.62892 D11 3.09753 0.00026 0.00000 0.00418 0.00419 3.10172 D12 1.61596 -0.00006 0.00000 -0.00262 -0.00262 1.61334 D13 -1.87652 0.00025 0.00000 0.00147 0.00146 -1.87506 D14 1.82015 0.00032 0.00000 0.00401 0.00401 1.82416 D15 2.02748 -0.00002 0.00000 0.00301 0.00301 2.03049 D16 -2.17468 -0.00024 0.00000 -0.00031 -0.00030 -2.17499 D17 2.02748 -0.00002 0.00000 0.00301 0.00301 2.03049 D18 -2.17468 -0.00024 0.00000 -0.00031 -0.00030 -2.17499 D19 1.87395 -0.00003 0.00000 0.00110 0.00109 1.87504 D20 -1.82419 0.00004 0.00000 -0.00235 -0.00235 -1.82654 D21 -0.07007 -0.00011 0.00000 -0.00293 -0.00293 -0.07301 D22 -2.03094 0.00018 0.00000 0.00376 0.00376 -2.02718 D23 0.15703 0.00015 0.00000 0.00620 0.00620 0.16323 D24 2.17866 -0.00028 0.00000 0.00039 0.00038 2.17904 D25 -2.03094 0.00018 0.00000 0.00376 0.00376 -2.02718 D26 0.15703 0.00015 0.00000 0.00620 0.00620 0.16323 D27 2.17866 -0.00028 0.00000 0.00039 0.00038 2.17904 D28 1.17875 -0.00001 0.00000 -0.00606 -0.00606 1.17269 D29 -0.30374 -0.00017 0.00000 -0.00929 -0.00929 -0.31303 D30 -2.85902 -0.00031 0.00000 -0.00919 -0.00919 -2.86821 D31 -1.61701 0.00017 0.00000 0.00206 0.00206 -1.61495 D32 -3.09950 0.00001 0.00000 -0.00117 -0.00117 -3.10067 D33 0.62840 -0.00012 0.00000 -0.00107 -0.00107 0.62733 D34 -1.17936 0.00003 0.00000 0.00523 0.00522 -1.17414 D35 2.86181 0.00012 0.00000 0.00498 0.00498 2.86678 D36 0.30220 0.00035 0.00000 0.01203 0.01203 0.31424 D37 1.61596 -0.00006 0.00000 -0.00262 -0.00262 1.61334 D38 -0.62605 0.00003 0.00000 -0.00287 -0.00287 -0.62892 D39 3.09753 0.00026 0.00000 0.00418 0.00419 3.10172 D40 -1.87652 0.00025 0.00000 0.00147 0.00146 -1.87506 D41 1.82015 0.00032 0.00000 0.00401 0.00401 1.82416 D42 -0.07007 -0.00011 0.00000 -0.00293 -0.00293 -0.07301 D43 1.87395 -0.00003 0.00000 0.00110 0.00109 1.87504 D44 -1.82419 0.00004 0.00000 -0.00235 -0.00235 -1.82654 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.006961 0.001800 NO RMS Displacement 0.002478 0.001200 NO Predicted change in Energy=-3.528455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108274 1.436356 0.000237 2 1 0 -0.752060 2.082319 0.001439 3 6 0 0.507276 0.872879 1.206101 4 1 0 0.153892 1.305094 2.125952 5 1 0 1.489110 0.442326 1.277624 6 6 0 0.506207 0.874657 -1.206288 7 1 0 1.488013 0.445615 -1.279948 8 1 0 0.152557 1.309130 -2.125117 9 6 0 -0.108274 -1.436356 0.000237 10 1 0 0.752060 -2.082319 0.001439 11 6 0 -0.507276 -0.872879 1.206101 12 1 0 -0.153892 -1.305094 2.125952 13 1 0 -1.489110 -0.442326 1.277624 14 6 0 -0.506207 -0.874657 -1.206288 15 1 0 -1.488013 -0.445615 -1.279948 16 1 0 -0.152557 -1.309130 -2.125117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389538 2.121292 0.000000 4 H 2.130252 2.436880 1.076019 0.000000 5 H 2.127562 3.056316 1.074472 1.801898 0.000000 6 C 1.389087 2.121389 2.412390 3.378347 2.706072 7 H 2.126999 3.055926 2.706444 3.757492 2.557574 8 H 2.129619 2.436882 3.378336 4.251071 3.757176 9 C 2.880863 3.577085 2.676860 3.478929 2.777193 10 H 3.577085 4.427932 3.200676 4.043010 2.923307 11 C 2.676860 3.200676 2.019155 2.454962 2.391744 12 H 3.478929 4.043010 2.454962 2.628272 2.544130 13 H 2.777193 2.923307 2.391744 2.544130 3.106832 14 C 2.678446 3.203553 3.146530 4.036195 3.447543 15 H 2.780076 2.928144 3.449644 4.166652 4.024037 16 H 3.481790 4.047663 4.036528 4.999967 4.164290 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.076142 1.800948 0.000000 9 C 2.678446 2.780076 3.481790 0.000000 10 H 3.203553 2.928144 4.047663 1.075846 0.000000 11 C 3.146530 3.449644 4.036528 1.389538 2.121292 12 H 4.036195 4.166652 4.999967 2.130252 2.436880 13 H 3.447543 4.024037 4.164290 2.127562 3.056316 14 C 2.021158 2.392793 2.459093 1.389087 2.121389 15 H 2.392793 3.106609 2.546548 2.126999 3.055926 16 H 2.459093 2.546548 2.635978 2.129619 2.436882 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074472 1.801898 0.000000 14 C 2.412390 3.378347 2.706072 0.000000 15 H 2.706444 3.757492 2.557574 1.073986 0.000000 16 H 3.378336 4.251071 3.757176 1.076142 1.800948 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 -0.264454 1.415947 0.000226 2 1 0 -1.261889 1.819144 0.001429 3 6 0 0.265943 0.973921 1.206090 4 1 0 -0.186638 1.300815 2.125941 5 1 0 1.325445 0.810122 1.277613 6 6 0 0.264454 0.975364 -1.206299 7 1 0 1.323540 0.813018 -1.279959 8 1 0 -0.188966 1.304372 -2.125128 9 6 0 0.264454 -1.415947 0.000226 10 1 0 1.261889 -1.819144 0.001429 11 6 0 -0.265943 -0.973921 1.206090 12 1 0 0.186638 -1.300815 2.125941 13 1 0 -1.325445 -0.810122 1.277613 14 6 0 -0.264454 -0.975364 -1.206299 15 1 0 -1.323540 -0.813018 -1.279959 16 1 0 0.188966 -1.304372 -2.125128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914096 4.0314794 2.4704535 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7359128214 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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) (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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319631 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0017 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 -0.000144075 -0.000183706 0.000112831 2 1 -0.000076395 -0.000099803 -0.000042621 3 6 0.000061270 -0.000206896 0.000020313 4 1 0.000129167 0.000086489 -0.000007760 5 1 -0.000163767 0.000048048 0.000027770 6 6 0.000074123 0.000397088 -0.000197071 7 1 0.000120298 -0.000240864 0.000041769 8 1 -0.000033625 -0.000128903 0.000044768 9 6 0.000144075 0.000183706 0.000112831 10 1 0.000076395 0.000099803 -0.000042621 11 6 -0.000061270 0.000206896 0.000020313 12 1 -0.000129167 -0.000086489 -0.000007760 13 1 0.000163767 -0.000048048 0.000027770 14 6 -0.000074123 -0.000397088 -0.000197071 15 1 -0.000120298 0.000240864 0.000041769 16 1 0.000033625 0.000128903 0.000044768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397088 RMS 0.000141707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152518 RMS 0.000066112 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17166 0.00690 0.00782 0.00820 0.00847 Eigenvalues --- 0.00911 0.01828 0.02073 0.02386 0.02451 Eigenvalues --- 0.02940 0.02999 0.03421 0.03745 0.04806 Eigenvalues --- 0.05644 0.06863 0.07210 0.07312 0.07682 Eigenvalues --- 0.07753 0.08592 0.09816 0.11051 0.11697 Eigenvalues --- 0.11952 0.14416 0.15919 0.17280 0.17898 Eigenvalues --- 0.26546 0.33513 0.33590 0.35305 0.39730 Eigenvalues --- 0.40363 0.40420 0.40500 0.40581 0.40652 Eigenvalues --- 0.40723 0.45585 Eigenvectors required to have negative eigenvalues: R7 R6 R11 R12 R14 1 -0.30532 -0.30532 0.29820 0.29820 0.23214 R2 R3 R15 A9 A25 1 0.23214 -0.22223 -0.22223 -0.15436 -0.15436 RFO step: Lambda0=2.949362143D-10 Lambda=-1.08498080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258865 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00010 0.00010 2.03315 R2 2.62585 0.00003 0.00000 -0.00034 -0.00034 2.62551 R3 2.62499 0.00005 0.00000 0.00102 0.00102 2.62602 R4 2.03338 -0.00001 0.00000 0.00012 0.00012 2.03350 R5 2.03046 -0.00015 0.00000 -0.00107 -0.00107 2.02939 R6 4.51974 -0.00005 0.00000 -0.00078 -0.00078 4.51896 R7 4.51974 -0.00005 0.00000 -0.00078 -0.00078 4.51896 R8 5.87106 -0.00004 0.00000 -0.00051 -0.00051 5.87055 R9 2.02954 0.00015 0.00000 0.00095 0.00095 2.03048 R10 2.03361 -0.00008 0.00000 -0.00012 -0.00012 2.03349 R11 4.52172 -0.00003 0.00000 -0.00217 -0.00217 4.51955 R12 4.52172 -0.00003 0.00000 -0.00217 -0.00217 4.51955 R13 2.03305 0.00000 0.00000 0.00010 0.00010 2.03315 R14 2.62585 0.00003 0.00000 -0.00034 -0.00034 2.62551 R15 2.62499 0.00005 0.00000 0.00102 0.00102 2.62602 R16 2.03338 -0.00001 0.00000 0.00012 0.00012 2.03350 R17 2.03046 -0.00015 0.00000 -0.00107 -0.00107 2.02939 R18 2.02954 0.00015 0.00000 0.00095 0.00095 2.03048 R19 2.03361 -0.00008 0.00000 -0.00012 -0.00012 2.03349 A1 2.06251 0.00002 0.00000 -0.00006 -0.00006 2.06245 A2 2.06332 -0.00007 0.00000 -0.00128 -0.00128 2.06204 A3 2.10311 0.00007 0.00000 0.00024 0.00024 2.10335 A4 2.07679 0.00002 0.00000 -0.00093 -0.00093 2.07586 A5 2.07447 -0.00001 0.00000 0.00078 0.00078 2.07525 A6 1.58006 -0.00005 0.00000 -0.00137 -0.00137 1.57868 A7 1.98685 -0.00005 0.00000 -0.00110 -0.00110 1.98575 A8 1.49190 0.00003 0.00000 0.00264 0.00264 1.49455 A9 0.99515 -0.00010 0.00000 -0.00081 -0.00081 0.99434 A10 2.07487 -0.00002 0.00000 0.00097 0.00097 2.07583 A11 2.07625 0.00006 0.00000 0.00015 0.00014 2.07639 A12 1.58190 -0.00008 0.00000 -0.00164 -0.00164 1.58026 A13 1.98575 0.00003 0.00000 0.00162 0.00162 1.98737 A14 2.14047 0.00005 0.00000 -0.00007 -0.00007 2.14041 A15 1.49331 -0.00008 0.00000 -0.00333 -0.00333 1.48999 A16 0.99610 -0.00005 0.00000 0.00003 0.00003 0.99613 A17 2.06251 0.00002 0.00000 -0.00006 -0.00006 2.06245 A18 2.06332 -0.00007 0.00000 -0.00128 -0.00128 2.06204 A19 2.10311 0.00007 0.00000 0.00024 0.00024 2.10335 A20 1.58006 -0.00005 0.00000 -0.00137 -0.00137 1.57868 A21 1.49190 0.00003 0.00000 0.00264 0.00264 1.49455 A22 2.07679 0.00002 0.00000 -0.00093 -0.00093 2.07586 A23 2.07447 -0.00001 0.00000 0.00078 0.00078 2.07525 A24 1.98685 -0.00005 0.00000 -0.00110 -0.00110 1.98575 A25 0.99515 -0.00010 0.00000 -0.00081 -0.00081 0.99434 A26 1.58190 -0.00008 0.00000 -0.00164 -0.00164 1.58026 A27 2.14047 0.00005 0.00000 -0.00007 -0.00007 2.14041 A28 1.49331 -0.00008 0.00000 -0.00333 -0.00333 1.48999 A29 2.07487 -0.00002 0.00000 0.00097 0.00097 2.07583 A30 2.07625 0.00006 0.00000 0.00015 0.00014 2.07639 A31 1.98575 0.00003 0.00000 0.00162 0.00162 1.98737 A32 0.99610 -0.00005 0.00000 0.00003 0.00003 0.99613 D1 -0.31303 -0.00007 0.00000 -0.00851 -0.00851 -0.32154 D2 -2.86821 0.00002 0.00000 -0.00587 -0.00587 -2.87408 D3 1.17269 -0.00006 0.00000 -0.00621 -0.00621 1.16648 D4 -3.10067 -0.00010 0.00000 -0.00481 -0.00481 -3.10548 D5 0.62733 -0.00001 0.00000 -0.00217 -0.00217 0.62516 D6 -1.61495 -0.00009 0.00000 -0.00252 -0.00252 -1.61747 D7 2.86678 0.00008 0.00000 0.00737 0.00737 2.87415 D8 0.31424 -0.00005 0.00000 0.00184 0.00184 0.31607 D9 -1.17414 0.00008 0.00000 0.00656 0.00656 -1.16758 D10 -0.62892 0.00013 0.00000 0.00391 0.00391 -0.62501 D11 3.10172 0.00000 0.00000 -0.00162 -0.00162 3.10010 D12 1.61334 0.00013 0.00000 0.00310 0.00310 1.61644 D13 -1.87506 0.00000 0.00000 0.00078 0.00078 -1.87428 D14 1.82416 0.00007 0.00000 0.00328 0.00328 1.82744 D15 2.03049 -0.00003 0.00000 -0.00013 -0.00013 2.03037 D16 -2.17499 -0.00001 0.00000 -0.00103 -0.00103 -2.17602 D17 2.03049 -0.00003 0.00000 -0.00013 -0.00013 2.03037 D18 -2.17499 -0.00001 0.00000 -0.00103 -0.00103 -2.17602 D19 1.87504 -0.00008 0.00000 -0.00183 -0.00183 1.87321 D20 -1.82654 0.00006 0.00000 0.00296 0.00297 -1.82357 D21 -0.07301 0.00000 0.00000 -0.00026 -0.00026 -0.07327 D22 -2.02718 0.00004 0.00000 0.00053 0.00053 -2.02665 D23 0.16323 -0.00002 0.00000 0.00044 0.00044 0.16367 D24 2.17904 -0.00003 0.00000 0.00015 0.00014 2.17918 D25 -2.02718 0.00004 0.00000 0.00053 0.00053 -2.02665 D26 0.16323 -0.00002 0.00000 0.00044 0.00044 0.16367 D27 2.17904 -0.00003 0.00000 0.00015 0.00014 2.17918 D28 1.17269 -0.00006 0.00000 -0.00621 -0.00621 1.16648 D29 -0.31303 -0.00007 0.00000 -0.00851 -0.00851 -0.32154 D30 -2.86821 0.00002 0.00000 -0.00587 -0.00587 -2.87408 D31 -1.61495 -0.00009 0.00000 -0.00252 -0.00252 -1.61747 D32 -3.10067 -0.00010 0.00000 -0.00481 -0.00481 -3.10548 D33 0.62733 -0.00001 0.00000 -0.00217 -0.00217 0.62516 D34 -1.17414 0.00008 0.00000 0.00656 0.00656 -1.16758 D35 2.86678 0.00008 0.00000 0.00737 0.00737 2.87415 D36 0.31424 -0.00005 0.00000 0.00184 0.00184 0.31607 D37 1.61334 0.00013 0.00000 0.00310 0.00310 1.61644 D38 -0.62892 0.00013 0.00000 0.00391 0.00391 -0.62501 D39 3.10172 0.00000 0.00000 -0.00162 -0.00162 3.10010 D40 -1.87506 0.00000 0.00000 0.00078 0.00078 -1.87428 D41 1.82416 0.00007 0.00000 0.00328 0.00328 1.82744 D42 -0.07301 0.00000 0.00000 -0.00026 -0.00026 -0.07327 D43 1.87504 -0.00008 0.00000 -0.00183 -0.00183 1.87321 D44 -1.82654 0.00006 0.00000 0.00296 0.00297 -1.82357 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011665 0.001800 NO RMS Displacement 0.002589 0.001200 NO Predicted change in Energy=-5.424330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108122 1.434476 0.000665 2 1 0 -0.755484 2.076146 0.001391 3 6 0 0.508122 0.871710 1.206325 4 1 0 0.157064 1.306689 2.125838 5 1 0 1.489322 0.441134 1.277954 6 6 0 0.507014 0.873583 -1.206543 7 1 0 1.488507 0.442619 -1.280437 8 1 0 0.151317 1.306598 -2.125193 9 6 0 -0.108122 -1.434476 0.000665 10 1 0 0.755484 -2.076146 0.001391 11 6 0 -0.508122 -0.871710 1.206325 12 1 0 -0.157064 -1.306689 2.125838 13 1 0 -1.489322 -0.441134 1.277954 14 6 0 -0.507014 -0.873583 -1.206543 15 1 0 -1.488507 -0.442619 -1.280437 16 1 0 -0.151317 -1.306598 -2.125193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075898 0.000000 3 C 1.389360 2.121140 0.000000 4 H 2.129574 2.436818 1.076082 0.000000 5 H 2.127418 3.056474 1.073908 1.800834 0.000000 6 C 1.389628 2.121123 2.412869 3.378580 2.706412 7 H 2.128489 3.057285 2.707260 3.757934 2.558391 8 H 2.130139 2.436565 3.378676 4.251035 3.757751 9 C 2.877090 3.569810 2.674297 3.478602 2.775105 10 H 3.569810 4.418660 3.194199 4.039178 2.916304 11 C 2.674297 3.194199 2.017985 2.456298 2.391332 12 H 3.478602 4.039178 2.456298 2.632190 2.546445 13 H 2.775105 2.916304 2.391332 2.546445 3.106560 14 C 2.676356 3.197146 3.146185 4.037245 3.447689 15 H 2.777397 2.919689 3.449344 4.167816 4.024158 16 H 3.478516 4.041081 4.034711 4.999563 4.162652 6 7 8 9 10 6 C 0.000000 7 H 1.074486 0.000000 8 H 1.076077 1.802263 0.000000 9 C 2.676356 2.777397 3.478516 0.000000 10 H 3.197146 2.919689 4.041081 1.075898 0.000000 11 C 3.146185 3.449344 4.034711 1.389360 2.121140 12 H 4.037245 4.167816 4.999563 2.129574 2.436818 13 H 3.447689 4.024158 4.162652 2.127418 3.056474 14 C 2.020110 2.391643 2.455710 1.389628 2.121123 15 H 2.391643 3.105844 2.542125 2.128489 3.057285 16 H 2.455710 2.542125 2.630662 2.130139 2.436565 11 12 13 14 15 11 C 0.000000 12 H 1.076082 0.000000 13 H 1.073908 1.800834 0.000000 14 C 2.412869 3.378580 2.706412 0.000000 15 H 2.707260 3.757934 2.558391 1.074486 0.000000 16 H 3.378676 4.251035 3.757751 1.076077 1.802263 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 -0.264941 1.413937 0.000568 2 1 0 -1.264667 1.811562 0.001294 3 6 0 0.266495 0.973163 1.206228 4 1 0 -0.184742 1.303064 2.125741 5 1 0 1.325484 0.809796 1.277857 6 6 0 0.264941 0.974688 -1.206640 7 1 0 1.324315 0.811021 -1.280534 8 1 0 -0.190272 1.301496 -2.125290 9 6 0 0.264941 -1.413937 0.000568 10 1 0 1.264667 -1.811562 0.001294 11 6 0 -0.266495 -0.973163 1.206228 12 1 0 0.184742 -1.303064 2.125741 13 1 0 -1.325484 -0.809796 1.277857 14 6 0 -0.264941 -0.974688 -1.206640 15 1 0 -1.324315 -0.811021 -1.280534 16 1 0 0.190272 -1.301496 -2.125290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885686 4.0389682 2.4733238 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7930849405 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000122 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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) (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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318708 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 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 0.000150085 -0.000148192 -0.000751925 2 1 0.000134465 0.000131481 0.000019106 3 6 -0.000304765 0.000114661 0.000261159 4 1 -0.000060933 -0.000130632 0.000013260 5 1 0.000268707 -0.000065674 -0.000064314 6 6 -0.000128568 0.000334541 0.000448918 7 1 -0.000156539 0.000188834 0.000053929 8 1 0.000143500 -0.000011058 0.000019868 9 6 -0.000150085 0.000148192 -0.000751925 10 1 -0.000134465 -0.000131481 0.000019106 11 6 0.000304765 -0.000114661 0.000261159 12 1 0.000060933 0.000130632 0.000013260 13 1 -0.000268707 0.000065674 -0.000064314 14 6 0.000128568 -0.000334541 0.000448918 15 1 0.000156539 -0.000188834 0.000053929 16 1 -0.000143500 0.000011058 0.000019868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751925 RMS 0.000235903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556843 RMS 0.000118356 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17599 0.00690 0.00749 0.00782 0.00847 Eigenvalues --- 0.00927 0.01754 0.02115 0.02296 0.02385 Eigenvalues --- 0.03000 0.03420 0.03665 0.03891 0.04805 Eigenvalues --- 0.05643 0.06860 0.07211 0.07254 0.07732 Eigenvalues --- 0.07754 0.08723 0.10008 0.11058 0.11683 Eigenvalues --- 0.11946 0.14412 0.15917 0.17154 0.17892 Eigenvalues --- 0.27156 0.33506 0.33623 0.35330 0.39728 Eigenvalues --- 0.40363 0.40420 0.40493 0.40588 0.40659 Eigenvalues --- 0.40723 0.45775 Eigenvectors required to have negative eigenvalues: R11 R12 R7 R6 R2 1 0.29610 0.29610 -0.29350 -0.29350 0.22904 R14 R3 R15 A25 A9 1 0.22904 -0.22044 -0.22044 -0.15097 -0.15097 RFO step: Lambda0=2.046289307D-06 Lambda=-9.83311521D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187645 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 7.76D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00003 0.00000 -0.00009 -0.00009 2.03306 R2 2.62551 0.00020 0.00000 -0.00011 -0.00011 2.62540 R3 2.62602 -0.00056 0.00000 -0.00071 -0.00071 2.62531 R4 2.03350 -0.00002 0.00000 -0.00012 -0.00012 2.03338 R5 2.02939 0.00023 0.00000 0.00033 0.00033 2.02972 R6 4.51896 -0.00005 0.00000 0.00117 0.00117 4.52013 R7 4.51896 -0.00005 0.00000 0.00117 0.00117 4.52013 R8 5.87055 0.00011 0.00000 -0.00002 -0.00002 5.87053 R9 2.03048 -0.00016 0.00000 -0.00028 -0.00028 2.03020 R10 2.03349 -0.00007 0.00000 -0.00015 -0.00015 2.03334 R11 4.51955 0.00013 0.00000 0.00099 0.00099 4.52054 R12 4.51955 0.00013 0.00000 0.00099 0.00099 4.52054 R13 2.03315 -0.00003 0.00000 -0.00009 -0.00009 2.03306 R14 2.62551 0.00020 0.00000 -0.00011 -0.00011 2.62540 R15 2.62602 -0.00056 0.00000 -0.00071 -0.00071 2.62531 R16 2.03350 -0.00002 0.00000 -0.00012 -0.00012 2.03338 R17 2.02939 0.00023 0.00000 0.00033 0.00033 2.02972 R18 2.03048 -0.00016 0.00000 -0.00028 -0.00028 2.03020 R19 2.03349 -0.00007 0.00000 -0.00015 -0.00015 2.03334 A1 2.06245 -0.00002 0.00000 0.00052 0.00052 2.06297 A2 2.06204 0.00004 0.00000 0.00081 0.00080 2.06284 A3 2.10335 -0.00002 0.00000 -0.00014 -0.00014 2.10320 A4 2.07586 0.00008 0.00000 0.00092 0.00092 2.07677 A5 2.07525 -0.00012 0.00000 -0.00059 -0.00059 2.07466 A6 1.57868 0.00007 0.00000 0.00094 0.00094 1.57962 A7 1.98575 0.00005 0.00000 0.00062 0.00062 1.98637 A8 1.49455 -0.00004 0.00000 -0.00132 -0.00132 1.49322 A9 0.99434 0.00003 0.00000 0.00104 0.00104 0.99538 A10 2.07583 0.00008 0.00000 -0.00100 -0.00100 2.07483 A11 2.07639 0.00000 0.00000 0.00077 0.00077 2.07716 A12 1.58026 0.00004 0.00000 -0.00054 -0.00054 1.57973 A13 1.98737 -0.00009 0.00000 -0.00067 -0.00067 1.98670 A14 2.14041 -0.00015 0.00000 0.00008 0.00007 2.14048 A15 1.48999 0.00014 0.00000 0.00257 0.00257 1.49256 A16 0.99613 0.00015 0.00000 0.00017 0.00016 0.99630 A17 2.06245 -0.00002 0.00000 0.00052 0.00052 2.06297 A18 2.06204 0.00004 0.00000 0.00081 0.00080 2.06284 A19 2.10335 -0.00002 0.00000 -0.00014 -0.00014 2.10320 A20 1.57868 0.00007 0.00000 0.00094 0.00094 1.57962 A21 1.49455 -0.00004 0.00000 -0.00132 -0.00132 1.49322 A22 2.07586 0.00008 0.00000 0.00092 0.00092 2.07677 A23 2.07525 -0.00012 0.00000 -0.00059 -0.00059 2.07466 A24 1.98575 0.00005 0.00000 0.00062 0.00062 1.98637 A25 0.99434 0.00003 0.00000 0.00104 0.00104 0.99538 A26 1.58026 0.00004 0.00000 -0.00054 -0.00054 1.57973 A27 2.14041 -0.00015 0.00000 0.00008 0.00007 2.14048 A28 1.48999 0.00014 0.00000 0.00257 0.00257 1.49256 A29 2.07583 0.00008 0.00000 -0.00100 -0.00100 2.07483 A30 2.07639 0.00000 0.00000 0.00077 0.00077 2.07716 A31 1.98737 -0.00009 0.00000 -0.00067 -0.00067 1.98670 A32 0.99613 0.00015 0.00000 0.00017 0.00016 0.99630 D1 -0.32154 0.00006 0.00000 0.00628 0.00628 -0.31526 D2 -2.87408 0.00002 0.00000 0.00436 0.00436 -2.86972 D3 1.16648 0.00005 0.00000 0.00525 0.00525 1.17173 D4 -3.10548 0.00006 0.00000 0.00241 0.00241 -3.10307 D5 0.62516 0.00001 0.00000 0.00049 0.00049 0.62565 D6 -1.61747 0.00004 0.00000 0.00138 0.00138 -1.61608 D7 2.87415 -0.00005 0.00000 -0.00380 -0.00380 2.87035 D8 0.31607 0.00001 0.00000 -0.00193 -0.00193 0.31414 D9 -1.16758 -0.00017 0.00000 -0.00454 -0.00454 -1.17213 D10 -0.62501 -0.00006 0.00000 0.00001 0.00001 -0.62500 D11 3.10010 0.00000 0.00000 0.00189 0.00189 3.10198 D12 1.61644 -0.00017 0.00000 -0.00073 -0.00073 1.61571 D13 -1.87428 0.00000 0.00000 0.00013 0.00013 -1.87416 D14 1.82744 -0.00006 0.00000 -0.00182 -0.00182 1.82562 D15 2.03037 -0.00002 0.00000 -0.00067 -0.00067 2.02970 D16 -2.17602 0.00006 0.00000 0.00022 0.00022 -2.17581 D17 2.03037 -0.00002 0.00000 -0.00067 -0.00067 2.02970 D18 -2.17602 0.00006 0.00000 0.00022 0.00022 -2.17581 D19 1.87321 0.00002 0.00000 0.00013 0.00013 1.87334 D20 -1.82357 -0.00001 0.00000 -0.00118 -0.00118 -1.82475 D21 -0.07327 0.00002 0.00000 0.00176 0.00176 -0.07151 D22 -2.02665 -0.00008 0.00000 -0.00222 -0.00223 -2.02887 D23 0.16367 -0.00002 0.00000 -0.00389 -0.00389 0.15977 D24 2.17918 -0.00007 0.00000 -0.00296 -0.00296 2.17623 D25 -2.02665 -0.00008 0.00000 -0.00222 -0.00223 -2.02887 D26 0.16367 -0.00002 0.00000 -0.00389 -0.00389 0.15977 D27 2.17918 -0.00007 0.00000 -0.00296 -0.00296 2.17623 D28 1.16648 0.00005 0.00000 0.00525 0.00525 1.17173 D29 -0.32154 0.00006 0.00000 0.00628 0.00628 -0.31526 D30 -2.87408 0.00002 0.00000 0.00436 0.00436 -2.86972 D31 -1.61747 0.00004 0.00000 0.00138 0.00138 -1.61608 D32 -3.10548 0.00006 0.00000 0.00241 0.00241 -3.10307 D33 0.62516 0.00001 0.00000 0.00049 0.00049 0.62565 D34 -1.16758 -0.00017 0.00000 -0.00454 -0.00454 -1.17213 D35 2.87415 -0.00005 0.00000 -0.00380 -0.00380 2.87035 D36 0.31607 0.00001 0.00000 -0.00193 -0.00193 0.31414 D37 1.61644 -0.00017 0.00000 -0.00073 -0.00073 1.61571 D38 -0.62501 -0.00006 0.00000 0.00001 0.00001 -0.62500 D39 3.10010 0.00000 0.00000 0.00189 0.00189 3.10198 D40 -1.87428 0.00000 0.00000 0.00013 0.00013 -1.87416 D41 1.82744 -0.00006 0.00000 -0.00182 -0.00182 1.82562 D42 -0.07327 0.00002 0.00000 0.00176 0.00176 -0.07151 D43 1.87321 0.00002 0.00000 0.00013 0.00013 1.87334 D44 -1.82357 -0.00001 0.00000 -0.00118 -0.00118 -1.82475 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.007499 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-3.893325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107695 1.435435 0.000135 2 1 0 -0.753605 2.080115 0.000297 3 6 0 0.507153 0.873224 1.206168 4 1 0 0.154474 1.306582 2.125752 5 1 0 1.488732 0.443102 1.277931 6 6 0 0.507020 0.873963 -1.206228 7 1 0 1.488566 0.443194 -1.278357 8 1 0 0.153658 1.306951 -2.125699 9 6 0 -0.107695 -1.435435 0.000135 10 1 0 0.753605 -2.080115 0.000297 11 6 0 -0.507153 -0.873224 1.206168 12 1 0 -0.154474 -1.306582 2.125752 13 1 0 -1.488732 -0.443102 1.277931 14 6 0 -0.507020 -0.873963 -1.206228 15 1 0 -1.488566 -0.443194 -1.278357 16 1 0 -0.153658 -1.306951 -2.125699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389303 2.121372 0.000000 4 H 2.130033 2.437317 1.076019 0.000000 5 H 2.127147 3.056180 1.074082 1.801289 0.000000 6 C 1.389252 2.121245 2.412395 3.378392 2.705632 7 H 2.127414 3.056436 2.705727 3.756753 2.556288 8 H 2.130209 2.437369 3.378522 4.251451 3.756775 9 C 2.878938 3.574393 2.676277 3.479316 2.776732 10 H 3.574393 4.424838 3.199542 4.043047 2.922222 11 C 2.676277 3.199542 2.019628 2.456612 2.391949 12 H 3.479316 4.043047 2.456612 2.631365 2.545648 13 H 2.776732 2.922222 2.391949 2.545648 3.106550 14 C 2.677032 3.200481 3.146563 4.036637 3.448004 15 H 2.777019 2.922706 3.448001 4.165244 4.022988 16 H 3.479677 4.043762 4.036232 5.000033 4.164712 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 H 1.075998 1.801679 0.000000 9 C 2.677032 2.777019 3.479677 0.000000 10 H 3.200481 2.922706 4.043762 1.075848 0.000000 11 C 3.146563 3.448001 4.036232 1.389303 2.121372 12 H 4.036637 4.165244 5.000033 2.130033 2.437317 13 H 3.448004 4.022988 4.164712 2.127147 3.056180 14 C 2.020773 2.392168 2.457297 1.389252 2.121245 15 H 2.392168 3.106285 2.545171 2.127414 3.056436 16 H 2.457297 2.545171 2.631905 2.130209 2.437369 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074082 1.801289 0.000000 14 C 2.412395 3.378392 2.705632 0.000000 15 H 2.705727 3.756753 2.556288 1.074336 0.000000 16 H 3.378522 4.251451 3.756775 1.075998 1.801679 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 -0.265156 1.414837 0.000119 2 1 0 -1.263302 1.816278 0.000281 3 6 0 0.265475 0.974293 1.206151 4 1 0 -0.186807 1.302353 2.125736 5 1 0 1.324663 0.811129 1.277915 6 6 0 0.265156 0.974973 -1.206244 7 1 0 1.324479 0.811175 -1.278373 8 1 0 -0.187691 1.302499 -2.125715 9 6 0 0.265156 -1.414837 0.000119 10 1 0 1.263302 -1.816278 0.000281 11 6 0 -0.265475 -0.974293 1.206151 12 1 0 0.186807 -1.302353 2.125736 13 1 0 -1.324663 -0.811129 1.277915 14 6 0 -0.265156 -0.974973 -1.206244 15 1 0 -1.324479 -0.811175 -1.278373 16 1 0 0.187691 -1.302499 -2.125715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907272 4.0341422 2.4717240 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7634920683 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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) (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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322411 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0017 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 0.000030050 0.000051722 -0.000247783 2 1 -0.000026843 -0.000039453 0.000009065 3 6 -0.000137250 -0.000042991 0.000114891 4 1 0.000011266 -0.000004880 -0.000002723 5 1 0.000107733 -0.000067575 0.000006027 6 6 0.000096795 0.000094025 0.000115394 7 1 -0.000075038 0.000031239 -0.000002774 8 1 0.000019869 0.000005827 0.000007904 9 6 -0.000030050 -0.000051722 -0.000247783 10 1 0.000026843 0.000039453 0.000009065 11 6 0.000137250 0.000042991 0.000114891 12 1 -0.000011266 0.000004880 -0.000002723 13 1 -0.000107733 0.000067575 0.000006027 14 6 -0.000096795 -0.000094025 0.000115394 15 1 0.000075038 -0.000031239 -0.000002774 16 1 -0.000019869 -0.000005827 0.000007904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247783 RMS 0.000080679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122602 RMS 0.000036755 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16890 0.00341 0.00690 0.00782 0.00847 Eigenvalues --- 0.01166 0.01715 0.02105 0.02353 0.02386 Eigenvalues --- 0.03000 0.03421 0.03620 0.03998 0.04806 Eigenvalues --- 0.05645 0.06865 0.07212 0.07473 0.07755 Eigenvalues --- 0.07827 0.08778 0.10523 0.11045 0.11698 Eigenvalues --- 0.11966 0.14416 0.15921 0.17095 0.17899 Eigenvalues --- 0.27505 0.33510 0.33628 0.35381 0.39730 Eigenvalues --- 0.40363 0.40420 0.40491 0.40588 0.40658 Eigenvalues --- 0.40723 0.45923 Eigenvectors required to have negative eigenvalues: R6 R7 R12 R11 R2 1 -0.29365 -0.29365 0.29290 0.29290 0.22560 R14 R3 R15 A9 A25 1 0.22560 -0.21926 -0.21926 -0.14295 -0.14295 RFO step: Lambda0=4.011744560D-07 Lambda=-5.37513601D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056140 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 7.76D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62540 0.00012 0.00000 -0.00016 -0.00016 2.62525 R3 2.62531 -0.00012 0.00000 -0.00002 -0.00002 2.62529 R4 2.03338 -0.00001 0.00000 0.00001 0.00001 2.03339 R5 2.02972 0.00010 0.00000 0.00021 0.00021 2.02993 R6 4.52013 -0.00005 0.00000 0.00125 0.00125 4.52138 R7 4.52013 -0.00005 0.00000 0.00125 0.00125 4.52138 R8 5.87053 0.00005 0.00000 0.00035 0.00035 5.87087 R9 2.03020 -0.00008 0.00000 -0.00024 -0.00024 2.02996 R10 2.03334 -0.00001 0.00000 -0.00006 -0.00006 2.03328 R11 4.52054 0.00004 0.00000 0.00006 0.00006 4.52061 R12 4.52054 0.00004 0.00000 0.00006 0.00006 4.52061 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R14 2.62540 0.00012 0.00000 -0.00016 -0.00016 2.62525 R15 2.62531 -0.00012 0.00000 -0.00002 -0.00002 2.62529 R16 2.03338 -0.00001 0.00000 0.00001 0.00001 2.03339 R17 2.02972 0.00010 0.00000 0.00021 0.00021 2.02993 R18 2.03020 -0.00008 0.00000 -0.00024 -0.00024 2.02996 R19 2.03334 -0.00001 0.00000 -0.00006 -0.00006 2.03328 A1 2.06297 -0.00001 0.00000 -0.00005 -0.00005 2.06292 A2 2.06284 0.00002 0.00000 0.00011 0.00011 2.06295 A3 2.10320 -0.00001 0.00000 -0.00035 -0.00035 2.10285 A4 2.07677 0.00002 0.00000 0.00033 0.00033 2.07710 A5 2.07466 -0.00003 0.00000 0.00023 0.00023 2.07490 A6 1.57962 0.00001 0.00000 -0.00020 -0.00020 1.57942 A7 1.98637 0.00001 0.00000 0.00034 0.00034 1.98671 A8 1.49322 -0.00002 0.00000 -0.00058 -0.00058 1.49264 A9 0.99538 -0.00001 0.00000 0.00077 0.00077 0.99615 A10 2.07483 0.00004 0.00000 -0.00010 -0.00010 2.07473 A11 2.07716 -0.00002 0.00000 0.00000 0.00000 2.07717 A12 1.57973 -0.00001 0.00000 -0.00039 -0.00039 1.57933 A13 1.98670 -0.00002 0.00000 -0.00013 -0.00013 1.98657 A14 2.14048 -0.00004 0.00000 0.00032 0.00032 2.14080 A15 1.49256 0.00003 0.00000 0.00053 0.00053 1.49309 A16 0.99630 0.00004 0.00000 -0.00024 -0.00024 0.99606 A17 2.06297 -0.00001 0.00000 -0.00005 -0.00005 2.06292 A18 2.06284 0.00002 0.00000 0.00011 0.00011 2.06295 A19 2.10320 -0.00001 0.00000 -0.00035 -0.00035 2.10285 A20 1.57962 0.00001 0.00000 -0.00020 -0.00020 1.57942 A21 1.49322 -0.00002 0.00000 -0.00058 -0.00058 1.49264 A22 2.07677 0.00002 0.00000 0.00033 0.00033 2.07710 A23 2.07466 -0.00003 0.00000 0.00023 0.00023 2.07490 A24 1.98637 0.00001 0.00000 0.00034 0.00034 1.98671 A25 0.99538 -0.00001 0.00000 0.00077 0.00077 0.99615 A26 1.57973 -0.00001 0.00000 -0.00039 -0.00039 1.57933 A27 2.14048 -0.00004 0.00000 0.00032 0.00032 2.14080 A28 1.49256 0.00003 0.00000 0.00053 0.00053 1.49309 A29 2.07483 0.00004 0.00000 -0.00010 -0.00010 2.07473 A30 2.07716 -0.00002 0.00000 0.00000 0.00000 2.07717 A31 1.98670 -0.00002 0.00000 -0.00013 -0.00013 1.98657 A32 0.99630 0.00004 0.00000 -0.00024 -0.00024 0.99606 D1 -0.31526 -0.00002 0.00000 -0.00010 -0.00010 -0.31536 D2 -2.86972 -0.00002 0.00000 -0.00187 -0.00187 -2.87159 D3 1.17173 -0.00003 0.00000 -0.00089 -0.00089 1.17084 D4 -3.10307 -0.00001 0.00000 0.00082 0.00082 -3.10226 D5 0.62565 -0.00001 0.00000 -0.00095 -0.00095 0.62470 D6 -1.61608 -0.00002 0.00000 0.00003 0.00003 -1.61605 D7 2.87035 0.00002 0.00000 0.00142 0.00142 2.87177 D8 0.31414 0.00001 0.00000 0.00188 0.00188 0.31603 D9 -1.17213 -0.00002 0.00000 0.00149 0.00149 -1.17064 D10 -0.62500 0.00000 0.00000 0.00047 0.00047 -0.62452 D11 3.10198 -0.00001 0.00000 0.00093 0.00093 3.10292 D12 1.61571 -0.00003 0.00000 0.00054 0.00054 1.61625 D13 -1.87416 0.00000 0.00000 0.00071 0.00071 -1.87345 D14 1.82562 -0.00001 0.00000 -0.00097 -0.00097 1.82465 D15 2.02970 -0.00002 0.00000 -0.00020 -0.00020 2.02950 D16 -2.17581 0.00000 0.00000 0.00017 0.00017 -2.17564 D17 2.02970 -0.00002 0.00000 -0.00020 -0.00020 2.02950 D18 -2.17581 0.00000 0.00000 0.00017 0.00017 -2.17564 D19 1.87334 -0.00001 0.00000 0.00020 0.00020 1.87354 D20 -1.82475 0.00000 0.00000 -0.00020 -0.00020 -1.82495 D21 -0.07151 0.00000 0.00000 0.00059 0.00059 -0.07092 D22 -2.02887 -0.00002 0.00000 -0.00102 -0.00102 -2.02989 D23 0.15977 0.00001 0.00000 -0.00131 -0.00131 0.15847 D24 2.17623 -0.00001 0.00000 -0.00104 -0.00104 2.17519 D25 -2.02887 -0.00002 0.00000 -0.00102 -0.00102 -2.02989 D26 0.15977 0.00001 0.00000 -0.00131 -0.00131 0.15847 D27 2.17623 -0.00001 0.00000 -0.00104 -0.00104 2.17519 D28 1.17173 -0.00003 0.00000 -0.00089 -0.00089 1.17084 D29 -0.31526 -0.00002 0.00000 -0.00010 -0.00010 -0.31536 D30 -2.86972 -0.00002 0.00000 -0.00187 -0.00187 -2.87159 D31 -1.61608 -0.00002 0.00000 0.00003 0.00003 -1.61605 D32 -3.10307 -0.00001 0.00000 0.00082 0.00082 -3.10226 D33 0.62565 -0.00001 0.00000 -0.00095 -0.00095 0.62470 D34 -1.17213 -0.00002 0.00000 0.00149 0.00149 -1.17064 D35 2.87035 0.00002 0.00000 0.00142 0.00142 2.87177 D36 0.31414 0.00001 0.00000 0.00188 0.00188 0.31603 D37 1.61571 -0.00003 0.00000 0.00054 0.00054 1.61625 D38 -0.62500 0.00000 0.00000 0.00047 0.00047 -0.62452 D39 3.10198 -0.00001 0.00000 0.00093 0.00093 3.10292 D40 -1.87416 0.00000 0.00000 0.00071 0.00071 -1.87345 D41 1.82562 -0.00001 0.00000 -0.00097 -0.00097 1.82465 D42 -0.07151 0.00000 0.00000 0.00059 0.00059 -0.07092 D43 1.87334 -0.00001 0.00000 0.00020 0.00020 1.87354 D44 -1.82475 0.00000 0.00000 -0.00020 -0.00020 -1.82495 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001988 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-6.813613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107707 1.435664 -0.000053 2 1 0 -0.754292 2.079416 -0.000091 3 6 0 0.507373 0.873906 1.206026 4 1 0 0.154203 1.306698 2.125694 5 1 0 1.488805 0.443177 1.277824 6 6 0 0.507352 0.873650 -1.206044 7 1 0 1.488768 0.442793 -1.277562 8 1 0 0.154710 1.306557 -2.125793 9 6 0 -0.107707 -1.435664 -0.000053 10 1 0 0.754292 -2.079416 -0.000091 11 6 0 -0.507373 -0.873906 1.206026 12 1 0 -0.154203 -1.306698 2.125694 13 1 0 -1.488805 -0.443177 1.277824 14 6 0 -0.507352 -0.873650 -1.206044 15 1 0 -1.488768 -0.442793 -1.277562 16 1 0 -0.154710 -1.306557 -2.125793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389220 2.121267 0.000000 4 H 2.130163 2.437503 1.076024 0.000000 5 H 2.127307 3.056441 1.074193 1.801587 0.000000 6 C 1.389241 2.121306 2.412070 3.378272 2.705209 7 H 2.127241 3.056433 2.705033 3.756267 2.555386 8 H 2.130176 2.437664 3.378251 4.251487 3.756307 9 C 2.879398 3.574054 2.677137 3.479648 2.777024 10 H 3.574054 4.423993 3.199656 4.042875 2.921652 11 C 2.677137 3.199656 2.021029 2.457337 2.392612 12 H 3.479648 4.042875 2.457337 2.631531 2.545668 13 H 2.777024 2.921652 2.392612 2.545668 3.106733 14 C 2.676872 3.199359 3.146696 4.036341 3.447938 15 H 2.776574 2.921117 3.447678 4.164400 4.022547 16 H 3.479571 4.042638 4.036557 4.999967 4.165011 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.075967 1.801470 0.000000 9 C 2.676872 2.776574 3.479571 0.000000 10 H 3.199359 2.921117 4.042638 1.075852 0.000000 11 C 3.146696 3.447678 4.036557 1.389220 2.121267 12 H 4.036341 4.164400 4.999967 2.130163 2.437503 13 H 3.447938 4.022547 4.165011 2.127307 3.056441 14 C 2.020565 2.392202 2.457146 1.389241 2.121306 15 H 2.392202 3.106442 2.545730 2.127241 3.056433 16 H 2.457146 2.545730 2.631369 2.130176 2.437664 11 12 13 14 15 11 C 0.000000 12 H 1.076024 0.000000 13 H 1.074193 1.801587 0.000000 14 C 2.412070 3.378272 2.705209 0.000000 15 H 2.705033 3.756267 2.555386 1.074211 0.000000 16 H 3.378251 4.251487 3.756307 1.075967 1.801470 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 -0.011486 1.439653 -0.000037 2 1 0 -0.923807 2.009853 -0.000076 3 6 0 0.433304 0.912900 1.206041 4 1 0 0.045526 1.314977 2.125709 5 1 0 1.447018 0.564877 1.277839 6 6 0 0.433304 0.912643 -1.206028 7 1 0 1.447012 0.564492 -1.277547 8 1 0 0.046042 1.314879 -2.125778 9 6 0 0.011486 -1.439653 -0.000037 10 1 0 0.923807 -2.009853 -0.000076 11 6 0 -0.433304 -0.912900 1.206041 12 1 0 -0.045526 -1.314977 2.125709 13 1 0 -1.447018 -0.564877 1.277839 14 6 0 -0.433304 -0.912643 -1.206028 15 1 0 -1.447012 -0.564492 -1.277547 16 1 0 -0.046042 -1.314879 -2.125778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913048 4.0328184 2.4716201 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7579949269 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996072 0.000000 0.000000 0.088547 Ang= 10.16 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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) (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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322379 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 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 0.000014364 -0.000070324 0.000069133 2 1 0.000016489 0.000010809 -0.000002077 3 6 -0.000093762 0.000059576 0.000036780 4 1 0.000030038 -0.000005920 -0.000016068 5 1 0.000022609 -0.000006779 0.000001485 6 6 -0.000036910 -0.000064830 -0.000068684 7 1 0.000029794 0.000018668 -0.000004230 8 1 -0.000002705 0.000008190 -0.000016338 9 6 -0.000014364 0.000070324 0.000069133 10 1 -0.000016489 -0.000010809 -0.000002077 11 6 0.000093762 -0.000059576 0.000036780 12 1 -0.000030038 0.000005920 -0.000016068 13 1 -0.000022609 0.000006779 0.000001485 14 6 0.000036910 0.000064830 -0.000068684 15 1 -0.000029794 -0.000018668 -0.000004230 16 1 0.000002705 -0.000008190 -0.000016338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093762 RMS 0.000039608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072897 RMS 0.000020039 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16835 0.00242 0.00690 0.00782 0.00847 Eigenvalues --- 0.01455 0.01904 0.02055 0.02386 0.02405 Eigenvalues --- 0.03000 0.03423 0.03600 0.04008 0.04807 Eigenvalues --- 0.05646 0.06867 0.07212 0.07548 0.07755 Eigenvalues --- 0.07825 0.08843 0.10716 0.11033 0.11694 Eigenvalues --- 0.11964 0.14418 0.15923 0.17209 0.17901 Eigenvalues --- 0.27782 0.33511 0.33642 0.35481 0.39730 Eigenvalues --- 0.40363 0.40420 0.40488 0.40596 0.40709 Eigenvalues --- 0.40723 0.46089 Eigenvectors required to have negative eigenvalues: R12 R11 R6 R7 R14 1 -0.30028 -0.30028 0.28802 0.28802 -0.22580 R2 R3 R15 A9 A25 1 -0.22580 0.21829 0.21829 0.15757 0.15757 RFO step: Lambda0=2.323377819D-08 Lambda=-2.81577862D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042044 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.18D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62525 -0.00001 0.00000 0.00011 0.00011 2.62535 R3 2.62529 0.00007 0.00000 0.00008 0.00008 2.62537 R4 2.03339 -0.00003 0.00000 -0.00008 -0.00008 2.03331 R5 2.02993 0.00002 0.00000 0.00028 0.00028 2.03021 R6 4.52138 -0.00001 0.00000 -0.00035 -0.00035 4.52103 R7 4.52138 -0.00001 0.00000 -0.00035 -0.00035 4.52103 R8 5.87087 0.00001 0.00000 0.00008 0.00008 5.87095 R9 2.02996 0.00001 0.00000 -0.00005 -0.00005 2.02992 R10 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 R11 4.52061 -0.00002 0.00000 0.00006 0.00006 4.52067 R12 4.52061 -0.00002 0.00000 0.00006 0.00006 4.52067 R13 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R14 2.62525 -0.00001 0.00000 0.00011 0.00011 2.62535 R15 2.62529 0.00007 0.00000 0.00008 0.00008 2.62537 R16 2.03339 -0.00003 0.00000 -0.00008 -0.00008 2.03331 R17 2.02993 0.00002 0.00000 0.00028 0.00028 2.03021 R18 2.02996 0.00001 0.00000 -0.00005 -0.00005 2.02992 R19 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 A1 2.06292 -0.00002 0.00000 -0.00015 -0.00015 2.06277 A2 2.06295 -0.00003 0.00000 -0.00007 -0.00007 2.06288 A3 2.10285 0.00005 0.00000 0.00034 0.00034 2.10319 A4 2.07710 0.00003 0.00000 0.00010 0.00010 2.07720 A5 2.07490 -0.00002 0.00000 -0.00023 -0.00023 2.07467 A6 1.57942 0.00000 0.00000 0.00028 0.00028 1.57971 A7 1.98671 -0.00001 0.00000 -0.00024 -0.00024 1.98647 A8 1.49264 0.00001 0.00000 0.00028 0.00028 1.49293 A9 0.99615 0.00000 0.00000 -0.00019 -0.00019 0.99596 A10 2.07473 -0.00003 0.00000 -0.00045 -0.00045 2.07428 A11 2.07717 0.00002 0.00000 0.00005 0.00005 2.07722 A12 1.57933 0.00000 0.00000 -0.00054 -0.00054 1.57880 A13 1.98657 0.00000 0.00000 0.00011 0.00011 1.98668 A14 2.14080 0.00003 0.00000 0.00048 0.00048 2.14128 A15 1.49309 0.00000 0.00000 0.00070 0.00070 1.49379 A16 0.99606 -0.00003 0.00000 -0.00040 -0.00040 0.99566 A17 2.06292 -0.00002 0.00000 -0.00015 -0.00015 2.06277 A18 2.06295 -0.00003 0.00000 -0.00007 -0.00007 2.06288 A19 2.10285 0.00005 0.00000 0.00034 0.00034 2.10319 A20 1.57942 0.00000 0.00000 0.00028 0.00028 1.57971 A21 1.49264 0.00001 0.00000 0.00028 0.00028 1.49293 A22 2.07710 0.00003 0.00000 0.00010 0.00010 2.07720 A23 2.07490 -0.00002 0.00000 -0.00023 -0.00023 2.07467 A24 1.98671 -0.00001 0.00000 -0.00024 -0.00024 1.98647 A25 0.99615 0.00000 0.00000 -0.00019 -0.00019 0.99596 A26 1.57933 0.00000 0.00000 -0.00054 -0.00054 1.57880 A27 2.14080 0.00003 0.00000 0.00048 0.00048 2.14128 A28 1.49309 0.00000 0.00000 0.00070 0.00070 1.49379 A29 2.07473 -0.00003 0.00000 -0.00045 -0.00045 2.07428 A30 2.07717 0.00002 0.00000 0.00005 0.00005 2.07722 A31 1.98657 0.00000 0.00000 0.00011 0.00011 1.98668 A32 0.99606 -0.00003 0.00000 -0.00040 -0.00040 0.99566 D1 -0.31536 0.00000 0.00000 -0.00012 -0.00012 -0.31548 D2 -2.87159 0.00001 0.00000 0.00065 0.00065 -2.87093 D3 1.17084 0.00001 0.00000 0.00036 0.00036 1.17121 D4 -3.10226 -0.00001 0.00000 -0.00049 -0.00049 -3.10275 D5 0.62470 0.00000 0.00000 0.00027 0.00027 0.62498 D6 -1.61605 0.00000 0.00000 -0.00002 -0.00002 -1.61607 D7 2.87177 -0.00002 0.00000 -0.00020 -0.00020 2.87157 D8 0.31603 -0.00001 0.00000 0.00030 0.00030 0.31632 D9 -1.17064 0.00000 0.00000 -0.00020 -0.00020 -1.17084 D10 -0.62452 -0.00001 0.00000 0.00016 0.00016 -0.62436 D11 3.10292 0.00001 0.00000 0.00066 0.00066 3.10358 D12 1.61625 0.00001 0.00000 0.00017 0.00017 1.61642 D13 -1.87345 0.00002 0.00000 -0.00003 -0.00003 -1.87348 D14 1.82465 0.00001 0.00000 0.00059 0.00059 1.82524 D15 2.02950 -0.00003 0.00000 -0.00065 -0.00065 2.02885 D16 -2.17564 0.00000 0.00000 -0.00059 -0.00059 -2.17623 D17 2.02950 -0.00003 0.00000 -0.00065 -0.00065 2.02885 D18 -2.17564 0.00000 0.00000 -0.00059 -0.00059 -2.17623 D19 1.87354 -0.00001 0.00000 -0.00017 -0.00017 1.87336 D20 -1.82495 -0.00001 0.00000 -0.00066 -0.00066 -1.82561 D21 -0.07092 0.00000 0.00000 0.00062 0.00062 -0.07030 D22 -2.02989 0.00002 0.00000 -0.00060 -0.00060 -2.03049 D23 0.15847 0.00000 0.00000 -0.00138 -0.00138 0.15709 D24 2.17519 0.00001 0.00000 -0.00067 -0.00067 2.17452 D25 -2.02989 0.00002 0.00000 -0.00060 -0.00060 -2.03049 D26 0.15847 0.00000 0.00000 -0.00138 -0.00138 0.15709 D27 2.17519 0.00001 0.00000 -0.00067 -0.00067 2.17452 D28 1.17084 0.00001 0.00000 0.00036 0.00036 1.17121 D29 -0.31536 0.00000 0.00000 -0.00012 -0.00012 -0.31548 D30 -2.87159 0.00001 0.00000 0.00065 0.00065 -2.87093 D31 -1.61605 0.00000 0.00000 -0.00002 -0.00002 -1.61607 D32 -3.10226 -0.00001 0.00000 -0.00049 -0.00049 -3.10275 D33 0.62470 0.00000 0.00000 0.00027 0.00027 0.62498 D34 -1.17064 0.00000 0.00000 -0.00020 -0.00020 -1.17084 D35 2.87177 -0.00002 0.00000 -0.00020 -0.00020 2.87157 D36 0.31603 -0.00001 0.00000 0.00030 0.00030 0.31632 D37 1.61625 0.00001 0.00000 0.00017 0.00017 1.61642 D38 -0.62452 -0.00001 0.00000 0.00016 0.00016 -0.62436 D39 3.10292 0.00001 0.00000 0.00066 0.00066 3.10358 D40 -1.87345 0.00002 0.00000 -0.00003 -0.00003 -1.87348 D41 1.82465 0.00001 0.00000 0.00059 0.00059 1.82524 D42 -0.07092 0.00000 0.00000 0.00062 0.00062 -0.07030 D43 1.87354 -0.00001 0.00000 -0.00017 -0.00017 1.87336 D44 -1.82495 -0.00001 0.00000 -0.00066 -0.00066 -1.82561 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.291917D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3926 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3926 -DE/DX = 0.0 ! ! R8 R(5,13) 3.1067 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R12 R(7,14) 2.3922 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1965 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1984 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4845 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0091 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8828 -DE/DX = 0.0 ! ! A6 A(1,3,13) 90.4942 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8302 -DE/DX = 0.0 ! ! A8 A(4,3,13) 85.5222 -DE/DX = 0.0 ! ! A9 A(3,5,11) 57.0752 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8735 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0129 -DE/DX = 0.0 ! ! A12 A(1,6,15) 90.4891 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.822 -DE/DX = 0.0 ! ! A14 A(7,6,15) 122.6586 -DE/DX = 0.0 ! ! A15 A(8,6,15) 85.548 -DE/DX = 0.0 ! ! A16 A(6,7,14) 57.07 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1965 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1984 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4845 -DE/DX = 0.0001 ! ! A20 A(5,11,9) 90.4942 -DE/DX = 0.0 ! ! A21 A(5,11,12) 85.5222 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0091 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8828 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8302 -DE/DX = 0.0 ! ! A25 A(3,13,11) 57.0752 -DE/DX = 0.0 ! ! A26 A(7,14,9) 90.4891 -DE/DX = 0.0 ! ! A27 A(7,14,15) 122.6586 -DE/DX = 0.0 ! ! A28 A(7,14,16) 85.548 -DE/DX = 0.0 ! ! A29 A(9,14,15) 118.8735 -DE/DX = 0.0 ! ! A30 A(9,14,16) 119.0129 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.822 -DE/DX = 0.0 ! ! A32 A(6,15,14) 57.07 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0688 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5298 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) 67.0844 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7462 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7928 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) -92.593 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5404 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.1069 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -67.0727 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.7826 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.784 -DE/DX = 0.0 ! ! D12 D(3,1,6,15) 92.6043 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) -107.3407 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) 104.5447 -DE/DX = 0.0 ! ! D15 D(1,3,13,11) 116.2817 -DE/DX = 0.0 ! ! D16 D(4,3,13,11) -124.655 -DE/DX = 0.0 ! ! D17 D(3,5,11,9) 116.2817 -DE/DX = 0.0 ! ! D18 D(3,5,11,12) -124.655 -DE/DX = 0.0 ! ! D19 D(1,6,7,14) 107.3458 -DE/DX = 0.0 ! ! D20 D(8,6,7,14) -104.5619 -DE/DX = 0.0 ! ! D21 D(15,6,7,14) -4.0635 -DE/DX = 0.0 ! ! D22 D(1,6,15,14) -116.3042 -DE/DX = 0.0 ! ! D23 D(7,6,15,14) 9.0795 -DE/DX = 0.0 ! ! D24 D(8,6,15,14) 124.6291 -DE/DX = 0.0 ! ! D25 D(6,7,14,9) -116.3042 -DE/DX = 0.0 ! ! D26 D(6,7,14,15) 9.0795 -DE/DX = 0.0 ! ! D27 D(6,7,14,16) 124.6291 -DE/DX = 0.0 ! ! D28 D(10,9,11,5) 67.0844 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) -18.0688 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) -164.5298 -DE/DX = 0.0 ! ! D31 D(14,9,11,5) -92.593 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -177.7462 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 35.7928 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) -67.0727 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 164.5404 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 18.1069 -DE/DX = 0.0 ! ! D37 D(11,9,14,7) 92.6043 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) -35.7826 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) 177.784 -DE/DX = 0.0 ! ! D40 D(9,11,13,3) -107.3407 -DE/DX = 0.0 ! ! D41 D(12,11,13,3) 104.5447 -DE/DX = 0.0 ! ! D42 D(7,14,15,6) -4.0635 -DE/DX = 0.0 ! ! D43 D(9,14,15,6) 107.3458 -DE/DX = 0.0 ! ! D44 D(16,14,15,6) -104.5619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107707 1.435664 -0.000053 2 1 0 -0.754292 2.079416 -0.000091 3 6 0 0.507373 0.873906 1.206026 4 1 0 0.154203 1.306698 2.125694 5 1 0 1.488805 0.443177 1.277824 6 6 0 0.507352 0.873650 -1.206044 7 1 0 1.488768 0.442793 -1.277562 8 1 0 0.154710 1.306557 -2.125793 9 6 0 -0.107707 -1.435664 -0.000053 10 1 0 0.754292 -2.079416 -0.000091 11 6 0 -0.507373 -0.873906 1.206026 12 1 0 -0.154203 -1.306698 2.125694 13 1 0 -1.488805 -0.443177 1.277824 14 6 0 -0.507352 -0.873650 -1.206044 15 1 0 -1.488768 -0.442793 -1.277562 16 1 0 -0.154710 -1.306557 -2.125793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389220 2.121267 0.000000 4 H 2.130163 2.437503 1.076024 0.000000 5 H 2.127307 3.056441 1.074193 1.801587 0.000000 6 C 1.389241 2.121306 2.412070 3.378272 2.705209 7 H 2.127241 3.056433 2.705033 3.756267 2.555386 8 H 2.130176 2.437664 3.378251 4.251487 3.756307 9 C 2.879398 3.574054 2.677137 3.479648 2.777024 10 H 3.574054 4.423993 3.199656 4.042875 2.921652 11 C 2.677137 3.199656 2.021029 2.457337 2.392612 12 H 3.479648 4.042875 2.457337 2.631531 2.545668 13 H 2.777024 2.921652 2.392612 2.545668 3.106733 14 C 2.676872 3.199359 3.146696 4.036341 3.447938 15 H 2.776574 2.921117 3.447678 4.164400 4.022547 16 H 3.479571 4.042638 4.036557 4.999967 4.165011 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.075967 1.801470 0.000000 9 C 2.676872 2.776574 3.479571 0.000000 10 H 3.199359 2.921117 4.042638 1.075852 0.000000 11 C 3.146696 3.447678 4.036557 1.389220 2.121267 12 H 4.036341 4.164400 4.999967 2.130163 2.437503 13 H 3.447938 4.022547 4.165011 2.127307 3.056441 14 C 2.020565 2.392202 2.457146 1.389241 2.121306 15 H 2.392202 3.106442 2.545730 2.127241 3.056433 16 H 2.457146 2.545730 2.631369 2.130176 2.437664 11 12 13 14 15 11 C 0.000000 12 H 1.076024 0.000000 13 H 1.074193 1.801587 0.000000 14 C 2.412070 3.378272 2.705209 0.000000 15 H 2.705033 3.756267 2.555386 1.074211 0.000000 16 H 3.378251 4.251487 3.756307 1.075967 1.801470 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 -0.011486 1.439653 -0.000037 2 1 0 -0.923807 2.009853 -0.000076 3 6 0 0.433304 0.912900 1.206041 4 1 0 0.045526 1.314977 2.125709 5 1 0 1.447018 0.564877 1.277839 6 6 0 0.433304 0.912643 -1.206028 7 1 0 1.447012 0.564492 -1.277547 8 1 0 0.046042 1.314879 -2.125778 9 6 0 0.011486 -1.439653 -0.000037 10 1 0 0.923807 -2.009853 -0.000076 11 6 0 -0.433304 -0.912900 1.206041 12 1 0 -0.045526 -1.314977 2.125709 13 1 0 -1.447018 -0.564877 1.277839 14 6 0 -0.433304 -0.912643 -1.206028 15 1 0 -1.447012 -0.564492 -1.277547 16 1 0 -0.046042 -1.314879 -2.125778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913048 4.0328184 2.4716201 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74768 -0.65471 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50795 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47908 -0.33700 -0.28113 Alpha virt. eigenvalues -- 0.14421 0.20667 0.28004 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34100 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38457 0.38827 0.41869 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57354 0.88004 0.88847 0.89366 Alpha virt. eigenvalues -- 0.93597 0.97944 0.98264 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12124 1.14688 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31549 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40633 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45980 1.48873 1.61256 1.62753 1.67691 Alpha virt. eigenvalues -- 1.77709 1.95821 2.00056 2.28239 2.30797 Alpha virt. eigenvalues -- 2.75439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303655 0.407689 0.438570 -0.044494 -0.049730 0.438351 2 H 0.407689 0.468697 -0.042361 -0.002377 0.002273 -0.042364 3 C 0.438570 -0.042361 5.373002 0.387646 0.397096 -0.112933 4 H -0.044494 -0.002377 0.387646 0.471771 -0.024067 0.003388 5 H -0.049730 0.002273 0.397096 -0.024067 0.474326 0.000553 6 C 0.438351 -0.042364 -0.112933 0.003388 0.000553 5.373148 7 H -0.049737 0.002274 0.000554 -0.000042 0.001856 0.397086 8 H -0.044476 -0.002376 0.003388 -0.000062 -0.000042 0.387653 9 C -0.052586 0.000010 -0.055731 0.001081 -0.006379 -0.055791 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000214 11 C -0.055731 0.000217 0.093191 -0.010543 -0.020964 -0.018467 12 H 0.001081 -0.000016 -0.010543 -0.000292 -0.000562 0.000187 13 H -0.006379 0.000397 -0.020964 -0.000562 0.000957 0.000460 14 C -0.055791 0.000214 -0.018467 0.000187 0.000460 0.093453 15 H -0.006383 0.000399 0.000461 -0.000011 -0.000005 -0.021003 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010563 7 8 9 10 11 12 1 C -0.049737 -0.044476 -0.052586 0.000010 -0.055731 0.001081 2 H 0.002274 -0.002376 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003388 -0.055731 0.000217 0.093191 -0.010543 4 H -0.000042 -0.000062 0.001081 -0.000016 -0.010543 -0.000292 5 H 0.001856 -0.000042 -0.006379 0.000397 -0.020964 -0.000562 6 C 0.397086 0.387653 -0.055791 0.000214 -0.018467 0.000187 7 H 0.474383 -0.024068 -0.006383 0.000399 0.000461 -0.000011 8 H -0.024068 0.471748 0.001082 -0.000016 0.000187 0.000000 9 C -0.006383 0.001082 5.303655 0.407689 0.438570 -0.044494 10 H 0.000399 -0.000016 0.407689 0.468697 -0.042361 -0.002377 11 C 0.000461 0.000187 0.438570 -0.042361 5.373002 0.387646 12 H -0.000011 0.000000 -0.044494 -0.002377 0.387646 0.471771 13 H -0.000005 -0.000011 -0.049730 0.002273 0.397096 -0.024067 14 C -0.021003 -0.010563 0.438351 -0.042364 -0.112933 0.003388 15 H 0.000960 -0.000563 -0.049737 0.002274 0.000554 -0.000042 16 H -0.000563 -0.000291 -0.044476 -0.002376 0.003388 -0.000062 13 14 15 16 1 C -0.006379 -0.055791 -0.006383 0.001082 2 H 0.000397 0.000214 0.000399 -0.000016 3 C -0.020964 -0.018467 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093453 -0.021003 -0.010563 7 H -0.000005 -0.021003 0.000960 -0.000563 8 H -0.000011 -0.010563 -0.000563 -0.000291 9 C -0.049730 0.438351 -0.049737 -0.044476 10 H 0.002273 -0.042364 0.002274 -0.002376 11 C 0.397096 -0.112933 0.000554 0.003388 12 H -0.024067 0.003388 -0.000042 -0.000062 13 H 0.474326 0.000553 0.001856 -0.000042 14 C 0.000553 5.373148 0.397086 0.387653 15 H 0.001856 0.397086 0.474383 -0.024068 16 H -0.000042 0.387653 -0.024068 0.471748 Mulliken charges: 1 1 C -0.225131 2 H 0.207336 3 C -0.433312 4 H 0.218392 5 H 0.223840 6 C -0.433373 7 H 0.223838 8 H 0.218410 9 C -0.225131 10 H 0.207336 11 C -0.433312 12 H 0.218392 13 H 0.223840 14 C -0.433373 15 H 0.223838 16 H 0.218410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017795 3 C 0.008920 6 C 0.008875 9 C -0.017795 11 C 0.008920 14 C 0.008875 Electronic spatial extent (au): = 569.8932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8685 YY= -43.3837 ZZ= -35.6431 XY= -3.2521 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0966 YY= -4.4186 ZZ= 3.3220 XY= -3.2521 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0024 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0027 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.9410 YYYY= -382.7858 ZZZZ= -308.1604 XXXY= -28.1917 XXXZ= 0.0000 YYYX= -44.5049 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.7267 XXZZ= -71.7474 YYZZ= -108.5629 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.5135 N-N= 2.317579949269D+02 E-N=-1.001856967179D+03 KE= 2.312269847939D+02 Symmetry A KE= 1.160249922383D+02 Symmetry B KE= 1.152019925556D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|HW2413|24-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,0.1077065114,1.4356644712,-0.000052727|H,-0.7542924 713,2.0794160121,-0.0000914517|C,0.5073734137,0.8739059786,1.206025826 4|H,0.1542032827,1.3066979647,2.1256938125|H,1.4888054472,0.4431769255 ,1.2778236546|C,0.5073521434,0.873649862,-1.2060437143|H,1.4887678411, 0.4427931245,-1.2775620626|H,0.1547099,1.306556884,-2.1257933381|C,-0. 1077065114,-1.4356644712,-0.0000527269|H,0.7542924713,-2.0794160121,-0 .0000914515|C,-0.5073734138,-0.8739059785,1.2060258264|H,-0.1542032829 ,-1.3066979646,2.1256938125|H,-1.4888054473,-0.4431769255,1.2778236545 |C,-0.5073521433,-0.873649862,-1.2060437143|H,-1.488767841,-0.44279312 45,-1.2775620627|H,-0.1547098998,-1.3065568841,-2.1257933381||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.094e-009|RMSF=3.961e -005|Dipole=0.,0.,0.0000633|Quadrupole=0.3883448,-2.8581715,2.4698268, -2.7229383,0.,0.|PG=C02 [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 14:35:20 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1077065114,1.4356644712,-0.000052727 H,0,-0.7542924713,2.0794160121,-0.0000914517 C,0,0.5073734137,0.8739059786,1.2060258264 H,0,0.1542032827,1.3066979647,2.1256938125 H,0,1.4888054472,0.4431769255,1.2778236546 C,0,0.5073521434,0.873649862,-1.2060437143 H,0,1.4887678411,0.4427931245,-1.2775620626 H,0,0.1547099,1.306556884,-2.1257933381 C,0,-0.1077065114,-1.4356644712,-0.0000527269 H,0,0.7542924713,-2.0794160121,-0.0000914515 C,0,-0.5073734138,-0.8739059785,1.2060258264 H,0,-0.1542032829,-1.3066979646,2.1256938125 H,0,-1.4888054473,-0.4431769255,1.2778236545 C,0,-0.5073521433,-0.873649862,-1.2060437143 H,0,-1.488767841,-0.4427931245,-1.2775620627 H,0,-0.1547098998,-1.3065568841,-2.1257933381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.3926 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.3926 calculate D2E/DX2 analytically ! ! R8 R(5,13) 3.1067 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.3922 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1965 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1984 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4845 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0091 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8828 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 90.4942 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8302 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 85.5222 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 57.0752 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8735 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0129 calculate D2E/DX2 analytically ! ! A12 A(1,6,15) 90.4891 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.822 calculate D2E/DX2 analytically ! ! A14 A(7,6,15) 122.6586 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 85.548 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 57.07 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1965 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.1984 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.4845 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 90.4942 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 85.5222 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0091 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8828 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8302 calculate D2E/DX2 analytically ! ! A25 A(3,13,11) 57.0752 calculate D2E/DX2 analytically ! ! A26 A(7,14,9) 90.4891 calculate D2E/DX2 analytically ! ! A27 A(7,14,15) 122.6586 calculate D2E/DX2 analytically ! ! A28 A(7,14,16) 85.548 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 118.8735 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 119.0129 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.822 calculate D2E/DX2 analytically ! ! A32 A(6,15,14) 57.07 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0688 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5298 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) 67.0844 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7462 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.7928 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) -92.593 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.5404 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.1069 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) -67.0727 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.7826 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.784 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,15) 92.6043 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) -107.3407 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,11) 104.5447 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,11) 116.2817 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,11) -124.655 calculate D2E/DX2 analytically ! ! D17 D(3,5,11,9) 116.2817 calculate D2E/DX2 analytically ! ! D18 D(3,5,11,12) -124.655 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,14) 107.3458 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,14) -104.5619 calculate D2E/DX2 analytically ! ! D21 D(15,6,7,14) -4.0635 calculate D2E/DX2 analytically ! ! D22 D(1,6,15,14) -116.3042 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,14) 9.0795 calculate D2E/DX2 analytically ! ! D24 D(8,6,15,14) 124.6291 calculate D2E/DX2 analytically ! ! D25 D(6,7,14,9) -116.3042 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,15) 9.0795 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,16) 124.6291 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,5) 67.0844 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) -18.0688 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) -164.5298 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,5) -92.593 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -177.7462 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 35.7928 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) -67.0727 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 164.5404 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 18.1069 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,7) 92.6043 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) -35.7826 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) 177.784 calculate D2E/DX2 analytically ! ! D40 D(9,11,13,3) -107.3407 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,3) 104.5447 calculate D2E/DX2 analytically ! ! D42 D(7,14,15,6) -4.0635 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,6) 107.3458 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,6) -104.5619 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107707 1.435664 -0.000053 2 1 0 -0.754292 2.079416 -0.000091 3 6 0 0.507373 0.873906 1.206026 4 1 0 0.154203 1.306698 2.125694 5 1 0 1.488805 0.443177 1.277824 6 6 0 0.507352 0.873650 -1.206044 7 1 0 1.488768 0.442793 -1.277562 8 1 0 0.154710 1.306557 -2.125793 9 6 0 -0.107707 -1.435664 -0.000053 10 1 0 0.754292 -2.079416 -0.000091 11 6 0 -0.507373 -0.873906 1.206026 12 1 0 -0.154203 -1.306698 2.125694 13 1 0 -1.488805 -0.443177 1.277824 14 6 0 -0.507352 -0.873650 -1.206044 15 1 0 -1.488768 -0.442793 -1.277562 16 1 0 -0.154710 -1.306557 -2.125793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389220 2.121267 0.000000 4 H 2.130163 2.437503 1.076024 0.000000 5 H 2.127307 3.056441 1.074193 1.801587 0.000000 6 C 1.389241 2.121306 2.412070 3.378272 2.705209 7 H 2.127241 3.056433 2.705033 3.756267 2.555386 8 H 2.130176 2.437664 3.378251 4.251487 3.756307 9 C 2.879398 3.574054 2.677137 3.479648 2.777024 10 H 3.574054 4.423993 3.199656 4.042875 2.921652 11 C 2.677137 3.199656 2.021029 2.457337 2.392612 12 H 3.479648 4.042875 2.457337 2.631531 2.545668 13 H 2.777024 2.921652 2.392612 2.545668 3.106733 14 C 2.676872 3.199359 3.146696 4.036341 3.447938 15 H 2.776574 2.921117 3.447678 4.164400 4.022547 16 H 3.479571 4.042638 4.036557 4.999967 4.165011 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.075967 1.801470 0.000000 9 C 2.676872 2.776574 3.479571 0.000000 10 H 3.199359 2.921117 4.042638 1.075852 0.000000 11 C 3.146696 3.447678 4.036557 1.389220 2.121267 12 H 4.036341 4.164400 4.999967 2.130163 2.437503 13 H 3.447938 4.022547 4.165011 2.127307 3.056441 14 C 2.020565 2.392202 2.457146 1.389241 2.121306 15 H 2.392202 3.106442 2.545730 2.127241 3.056433 16 H 2.457146 2.545730 2.631369 2.130176 2.437664 11 12 13 14 15 11 C 0.000000 12 H 1.076024 0.000000 13 H 1.074193 1.801587 0.000000 14 C 2.412070 3.378272 2.705209 0.000000 15 H 2.705033 3.756267 2.555386 1.074211 0.000000 16 H 3.378251 4.251487 3.756307 1.075967 1.801470 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 -0.011486 1.439653 -0.000037 2 1 0 -0.923807 2.009853 -0.000076 3 6 0 0.433304 0.912900 1.206041 4 1 0 0.045526 1.314977 2.125709 5 1 0 1.447018 0.564877 1.277839 6 6 0 0.433304 0.912643 -1.206028 7 1 0 1.447012 0.564492 -1.277547 8 1 0 0.046042 1.314879 -2.125778 9 6 0 0.011486 -1.439653 -0.000037 10 1 0 0.923807 -2.009853 -0.000076 11 6 0 -0.433304 -0.912900 1.206041 12 1 0 -0.045526 -1.314977 2.125709 13 1 0 -1.447018 -0.564877 1.277839 14 6 0 -0.433304 -0.912643 -1.206028 15 1 0 -1.447012 -0.564492 -1.277547 16 1 0 -0.046042 -1.314879 -2.125778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913048 4.0328184 2.4716201 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7579949269 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322379 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.83D+01 3.46D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.26D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 9.48D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-08 6.71D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.33D-10 9.12D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.39D-10 3.00D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.62D-12 5.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.42D-14 8.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.38D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.98D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-03 3.00D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.76D-05 2.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.90D-07 1.66D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.99D-09 2.06D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.52D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.43D-13 1.34D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.65D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74768 -0.65471 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50795 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47908 -0.33700 -0.28113 Alpha virt. eigenvalues -- 0.14421 0.20667 0.28004 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34100 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38457 0.38827 0.41869 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57354 0.88004 0.88847 0.89366 Alpha virt. eigenvalues -- 0.93597 0.97944 0.98264 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12124 1.14688 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31549 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40633 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45980 1.48873 1.61256 1.62753 1.67691 Alpha virt. eigenvalues -- 1.77709 1.95821 2.00056 2.28239 2.30797 Alpha virt. eigenvalues -- 2.75439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303655 0.407689 0.438570 -0.044494 -0.049730 0.438351 2 H 0.407689 0.468697 -0.042361 -0.002377 0.002273 -0.042364 3 C 0.438570 -0.042361 5.373002 0.387646 0.397096 -0.112933 4 H -0.044494 -0.002377 0.387646 0.471771 -0.024067 0.003388 5 H -0.049730 0.002273 0.397096 -0.024067 0.474326 0.000553 6 C 0.438351 -0.042364 -0.112933 0.003388 0.000553 5.373148 7 H -0.049737 0.002274 0.000554 -0.000042 0.001856 0.397086 8 H -0.044476 -0.002376 0.003388 -0.000062 -0.000042 0.387653 9 C -0.052586 0.000010 -0.055731 0.001081 -0.006379 -0.055791 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000214 11 C -0.055731 0.000217 0.093191 -0.010543 -0.020964 -0.018467 12 H 0.001081 -0.000016 -0.010543 -0.000292 -0.000562 0.000187 13 H -0.006379 0.000397 -0.020964 -0.000562 0.000957 0.000460 14 C -0.055791 0.000214 -0.018467 0.000187 0.000460 0.093453 15 H -0.006383 0.000399 0.000461 -0.000011 -0.000005 -0.021003 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010563 7 8 9 10 11 12 1 C -0.049737 -0.044476 -0.052586 0.000010 -0.055731 0.001081 2 H 0.002274 -0.002376 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003388 -0.055731 0.000217 0.093191 -0.010543 4 H -0.000042 -0.000062 0.001081 -0.000016 -0.010543 -0.000292 5 H 0.001856 -0.000042 -0.006379 0.000397 -0.020964 -0.000562 6 C 0.397086 0.387653 -0.055791 0.000214 -0.018467 0.000187 7 H 0.474383 -0.024068 -0.006383 0.000399 0.000461 -0.000011 8 H -0.024068 0.471748 0.001082 -0.000016 0.000187 0.000000 9 C -0.006383 0.001082 5.303655 0.407689 0.438570 -0.044494 10 H 0.000399 -0.000016 0.407689 0.468697 -0.042361 -0.002377 11 C 0.000461 0.000187 0.438570 -0.042361 5.373002 0.387646 12 H -0.000011 0.000000 -0.044494 -0.002377 0.387646 0.471771 13 H -0.000005 -0.000011 -0.049730 0.002273 0.397096 -0.024067 14 C -0.021003 -0.010563 0.438351 -0.042364 -0.112933 0.003388 15 H 0.000960 -0.000563 -0.049737 0.002274 0.000554 -0.000042 16 H -0.000563 -0.000291 -0.044476 -0.002376 0.003388 -0.000062 13 14 15 16 1 C -0.006379 -0.055791 -0.006383 0.001082 2 H 0.000397 0.000214 0.000399 -0.000016 3 C -0.020964 -0.018467 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093453 -0.021003 -0.010563 7 H -0.000005 -0.021003 0.000960 -0.000563 8 H -0.000011 -0.010563 -0.000563 -0.000291 9 C -0.049730 0.438351 -0.049737 -0.044476 10 H 0.002273 -0.042364 0.002274 -0.002376 11 C 0.397096 -0.112933 0.000554 0.003388 12 H -0.024067 0.003388 -0.000042 -0.000062 13 H 0.474326 0.000553 0.001856 -0.000042 14 C 0.000553 5.373148 0.397086 0.387653 15 H 0.001856 0.397086 0.474383 -0.024068 16 H -0.000042 0.387653 -0.024068 0.471748 Mulliken charges: 1 1 C -0.225131 2 H 0.207336 3 C -0.433312 4 H 0.218392 5 H 0.223840 6 C -0.433373 7 H 0.223838 8 H 0.218410 9 C -0.225131 10 H 0.207336 11 C -0.433312 12 H 0.218392 13 H 0.223840 14 C -0.433373 15 H 0.223838 16 H 0.218410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017795 3 C 0.008920 6 C 0.008875 9 C -0.017795 11 C 0.008920 14 C 0.008875 APT charges: 1 1 C -0.212291 2 H 0.027487 3 C 0.084089 4 H 0.018009 5 H -0.009663 6 C 0.084092 7 H -0.009700 8 H 0.017976 9 C -0.212291 10 H 0.027487 11 C 0.084089 12 H 0.018009 13 H -0.009663 14 C 0.084092 15 H -0.009700 16 H 0.017976 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184804 3 C 0.092435 6 C 0.092368 9 C -0.184804 11 C 0.092435 14 C 0.092368 Electronic spatial extent (au): = 569.8932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8685 YY= -43.3837 ZZ= -35.6431 XY= -3.2521 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0966 YY= -4.4186 ZZ= 3.3220 XY= -3.2521 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0024 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0027 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.9410 YYYY= -382.7858 ZZZZ= -308.1604 XXXY= -28.1917 XXXZ= 0.0000 YYYX= -44.5049 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.7267 XXZZ= -71.7474 YYZZ= -108.5629 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.5135 N-N= 2.317579949269D+02 E-N=-1.001856967116D+03 KE= 2.312269847683D+02 Symmetry A KE= 1.160249922235D+02 Symmetry B KE= 1.152019925448D+02 Exact polarizability: 48.152 -2.781 65.775 0.000 0.000 70.940 Approx polarizability: 43.806 -3.617 65.940 0.000 0.000 69.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8745 -5.8895 -2.9124 0.0007 0.0008 0.0013 Low frequencies --- 3.9456 209.4498 395.8299 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6560301 7.8353294 2.5566573 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0255464 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8745 209.4498 395.8299 Red. masses -- 9.8857 2.2190 6.7626 Frc consts -- 3.8961 0.0574 0.6243 IR Inten -- 5.8477 1.5756 0.0000 Raman Activ -- 0.0003 0.0000 16.9509 Depolar (P) -- 0.3239 0.7492 0.3826 Depolar (U) -- 0.4893 0.8566 0.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.05 0.19 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.08 0.25 0.00 3 6 0.14 0.41 -0.07 0.14 -0.07 -0.03 0.10 0.32 0.00 4 1 -0.04 0.01 0.02 0.32 -0.08 0.05 0.06 0.24 0.01 5 1 -0.09 -0.19 -0.05 0.11 -0.19 -0.20 0.04 0.15 -0.02 6 6 -0.14 -0.41 -0.07 -0.14 0.07 -0.03 0.10 0.32 0.00 7 1 0.09 0.19 -0.05 -0.11 0.19 -0.20 0.04 0.15 0.02 8 1 0.04 -0.01 0.02 -0.32 0.08 0.05 0.06 0.24 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.05 -0.19 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.08 -0.25 0.00 11 6 -0.14 -0.41 -0.07 -0.14 0.07 -0.03 -0.10 -0.32 0.00 12 1 0.04 -0.01 0.02 -0.32 0.08 0.05 -0.06 -0.24 0.01 13 1 0.09 0.19 -0.05 -0.11 0.19 -0.20 -0.04 -0.15 -0.02 14 6 0.14 0.41 -0.07 0.14 -0.07 -0.03 -0.10 -0.32 0.00 15 1 -0.09 -0.19 -0.05 0.11 -0.19 -0.20 -0.04 -0.15 0.02 16 1 -0.04 0.01 0.02 0.32 -0.08 0.05 -0.06 -0.24 -0.01 4 5 6 B B A Frequencies -- 419.1351 422.1318 497.1660 Red. masses -- 4.3751 1.9982 1.8037 Frc consts -- 0.4528 0.2098 0.2627 IR Inten -- 0.0008 6.3606 0.0000 Raman Activ -- 17.2314 0.0016 3.8723 Depolar (P) -- 0.7500 0.7500 0.5430 Depolar (U) -- 0.8571 0.8571 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.16 0.06 0.00 0.11 -0.02 0.00 2 1 0.00 0.00 0.11 0.32 0.32 0.00 0.16 0.07 0.00 3 6 0.08 0.19 0.17 -0.07 -0.03 0.05 -0.06 0.01 0.09 4 1 -0.01 0.17 0.14 -0.15 0.05 -0.02 -0.27 0.10 -0.04 5 1 0.09 0.25 0.23 -0.12 -0.16 0.24 -0.07 0.04 0.36 6 6 -0.07 -0.18 0.17 -0.07 -0.04 -0.05 -0.06 0.01 -0.09 7 1 -0.09 -0.24 0.23 -0.13 -0.16 -0.24 -0.07 0.04 -0.36 8 1 0.02 -0.17 0.14 -0.15 0.05 0.02 -0.27 0.10 0.04 9 6 0.00 0.00 -0.12 0.16 0.06 0.00 -0.11 0.02 0.00 10 1 0.00 0.00 -0.11 0.32 0.32 0.00 -0.16 -0.07 0.00 11 6 0.08 0.19 -0.17 -0.07 -0.03 -0.05 0.06 -0.01 0.09 12 1 -0.01 0.17 -0.14 -0.15 0.05 0.02 0.27 -0.10 -0.04 13 1 0.09 0.25 -0.23 -0.12 -0.16 -0.24 0.07 -0.04 0.36 14 6 -0.07 -0.18 -0.17 -0.07 -0.04 0.05 0.06 -0.01 -0.09 15 1 -0.09 -0.24 -0.23 -0.13 -0.16 0.24 0.07 -0.04 -0.36 16 1 0.02 -0.17 -0.14 -0.15 0.05 -0.02 0.27 -0.10 0.04 7 8 9 B A B Frequencies -- 528.0657 574.7259 876.1710 Red. masses -- 1.5776 2.6380 1.6027 Frc consts -- 0.2592 0.5134 0.7249 IR Inten -- 1.2852 0.0000 171.5286 Raman Activ -- 0.0000 36.1928 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.00 0.02 0.22 0.00 0.04 0.14 0.00 2 1 0.13 0.34 0.00 0.23 0.55 0.00 -0.23 -0.29 0.00 3 6 -0.01 -0.05 -0.07 -0.10 -0.05 -0.05 0.00 -0.04 -0.02 4 1 0.24 -0.05 0.03 0.01 -0.06 0.01 -0.18 -0.33 0.03 5 1 -0.04 -0.18 -0.27 -0.11 -0.10 -0.11 0.06 0.13 0.03 6 6 -0.01 -0.05 0.07 -0.10 -0.05 0.05 0.00 -0.04 0.02 7 1 -0.04 -0.18 0.27 -0.11 -0.09 0.11 0.06 0.13 -0.03 8 1 0.24 -0.05 -0.03 0.01 -0.06 -0.01 -0.18 -0.33 -0.03 9 6 -0.03 0.11 0.00 -0.02 -0.22 0.00 0.04 0.14 0.00 10 1 0.13 0.34 0.00 -0.23 -0.55 0.00 -0.23 -0.29 0.00 11 6 -0.01 -0.05 0.07 0.10 0.05 -0.05 0.00 -0.04 0.02 12 1 0.24 -0.05 -0.03 -0.01 0.06 0.01 -0.18 -0.33 -0.03 13 1 -0.04 -0.18 0.27 0.11 0.10 -0.11 0.06 0.13 -0.03 14 6 -0.01 -0.05 -0.07 0.10 0.05 0.05 0.00 -0.04 -0.02 15 1 -0.04 -0.18 -0.27 0.11 0.09 0.11 0.06 0.13 0.03 16 1 0.24 -0.05 0.03 -0.01 0.06 -0.01 -0.18 -0.33 0.03 10 11 12 A A B Frequencies -- 876.7073 905.1139 909.5602 Red. masses -- 1.3911 1.1815 1.1446 Frc consts -- 0.6300 0.5703 0.5579 IR Inten -- 0.0002 30.1612 0.0002 Raman Activ -- 9.7572 0.0001 0.7416 Depolar (P) -- 0.7222 0.7236 0.7500 Depolar (U) -- 0.8387 0.8396 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.00 0.00 0.00 0.06 0.00 0.00 0.02 2 1 0.23 0.38 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 3 6 -0.02 0.01 0.04 -0.02 -0.02 -0.04 -0.04 0.03 0.03 4 1 0.21 0.27 0.02 -0.24 -0.38 0.02 0.29 0.16 0.11 5 1 -0.06 -0.13 -0.06 -0.08 -0.17 0.03 -0.13 -0.27 -0.20 6 6 -0.02 0.01 -0.04 0.02 0.02 -0.04 0.04 -0.03 0.03 7 1 -0.06 -0.13 0.06 0.08 0.17 0.03 0.13 0.27 -0.20 8 1 0.21 0.27 -0.02 0.24 0.38 0.02 -0.29 -0.16 0.11 9 6 0.07 0.10 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 10 1 -0.23 -0.38 0.00 0.00 0.00 0.11 0.00 0.00 0.06 11 6 0.02 -0.01 0.04 0.02 0.02 -0.04 -0.04 0.03 -0.03 12 1 -0.21 -0.27 0.02 0.24 0.38 0.02 0.29 0.16 -0.11 13 1 0.06 0.13 -0.06 0.08 0.17 0.03 -0.13 -0.27 0.20 14 6 0.02 -0.01 -0.04 -0.02 -0.02 -0.04 0.04 -0.03 -0.03 15 1 0.06 0.13 0.06 -0.08 -0.17 0.03 0.13 0.27 0.20 16 1 -0.21 -0.27 -0.02 -0.24 -0.38 0.02 -0.29 -0.16 -0.11 13 14 15 A A B Frequencies -- 1019.0696 1087.2554 1097.1759 Red. masses -- 1.2972 1.9457 1.2729 Frc consts -- 0.7937 1.3551 0.9028 IR Inten -- 3.4923 0.0000 38.5173 Raman Activ -- 0.0001 36.3297 0.0000 Depolar (P) -- 0.1926 0.1284 0.7500 Depolar (U) -- 0.3230 0.2275 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.10 0.00 -0.04 -0.04 0.00 2 1 0.00 0.00 -0.20 -0.24 -0.29 0.00 0.23 0.39 0.00 3 6 -0.08 0.01 0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 4 1 0.22 -0.03 0.15 0.30 0.09 0.22 -0.22 -0.08 -0.14 5 1 -0.14 -0.21 -0.29 0.02 0.02 -0.09 0.09 0.23 0.08 6 6 0.08 -0.01 0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 7 1 0.14 0.21 -0.29 0.02 0.02 0.09 0.09 0.23 -0.08 8 1 -0.22 0.03 0.15 0.30 0.09 -0.22 -0.22 -0.08 0.14 9 6 0.00 0.00 0.02 -0.01 -0.10 0.00 -0.04 -0.04 0.00 10 1 0.00 0.00 -0.20 0.24 0.29 0.00 0.23 0.39 0.00 11 6 0.08 -0.01 0.01 0.02 0.03 0.12 0.02 -0.01 0.06 12 1 -0.22 0.03 0.15 -0.30 -0.09 0.22 -0.22 -0.08 0.14 13 1 0.14 0.21 -0.29 -0.02 -0.02 -0.09 0.09 0.23 -0.08 14 6 -0.08 0.01 0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 15 1 -0.14 -0.21 -0.29 -0.02 -0.02 0.09 0.09 0.23 0.08 16 1 0.22 -0.03 0.15 -0.30 -0.09 -0.22 -0.22 -0.08 -0.14 16 17 18 B B A Frequencies -- 1107.3449 1135.4506 1137.1532 Red. masses -- 1.0525 1.7026 1.0261 Frc consts -- 0.7604 1.2933 0.7817 IR Inten -- 0.0002 4.2658 2.7720 Raman Activ -- 3.5514 0.0000 0.0001 Depolar (P) -- 0.7500 0.7500 0.7049 Depolar (U) -- 0.8571 0.8571 0.8269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.26 -0.12 -0.30 0.00 0.00 0.00 -0.16 3 6 -0.03 0.02 0.01 -0.02 -0.01 -0.11 0.01 0.01 0.01 4 1 0.05 -0.27 0.16 -0.04 0.33 -0.27 0.01 -0.24 0.12 5 1 0.07 0.22 -0.25 -0.05 -0.03 0.02 0.14 0.33 -0.18 6 6 0.03 -0.02 0.01 -0.03 -0.01 0.11 -0.01 -0.01 0.01 7 1 -0.07 -0.22 -0.25 -0.05 -0.03 -0.02 -0.14 -0.33 -0.18 8 1 -0.05 0.27 0.16 -0.04 0.33 0.26 -0.01 0.24 0.12 9 6 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.26 -0.12 -0.30 0.00 0.00 0.00 -0.16 11 6 -0.03 0.02 -0.01 -0.02 -0.01 0.11 -0.01 -0.01 0.01 12 1 0.05 -0.27 -0.16 -0.04 0.33 0.27 -0.01 0.24 0.12 13 1 0.07 0.22 0.25 -0.05 -0.03 -0.02 -0.14 -0.33 -0.18 14 6 0.03 -0.02 -0.01 -0.03 -0.01 -0.11 0.01 0.01 0.01 15 1 -0.07 -0.22 0.25 -0.05 -0.03 0.02 0.14 0.33 -0.18 16 1 -0.05 0.27 -0.16 -0.04 0.33 -0.26 0.01 -0.24 0.12 19 20 21 A A B Frequencies -- 1164.9177 1221.8510 1247.1806 Red. masses -- 1.2572 1.1708 1.2331 Frc consts -- 1.0052 1.0299 1.1300 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9475 12.5158 7.7246 Depolar (P) -- 0.6639 0.0854 0.7500 Depolar (U) -- 0.7980 0.1574 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.04 -0.01 0.00 0.00 0.00 -0.02 2 1 0.08 0.18 0.00 -0.12 -0.26 0.00 0.00 0.00 0.01 3 6 0.02 0.03 0.06 -0.03 0.04 -0.03 0.03 0.06 -0.01 4 1 -0.07 -0.39 0.20 0.00 0.04 -0.02 -0.15 -0.32 0.06 5 1 -0.04 -0.16 0.00 -0.20 -0.40 -0.03 -0.11 -0.32 0.05 6 6 0.02 0.03 -0.06 -0.03 0.04 0.03 -0.03 -0.06 -0.01 7 1 -0.04 -0.16 -0.01 -0.20 -0.40 0.03 0.11 0.31 0.05 8 1 -0.07 -0.39 -0.20 0.00 0.04 0.02 0.15 0.32 0.06 9 6 0.05 0.02 0.00 -0.04 0.01 0.00 0.00 0.00 0.02 10 1 -0.08 -0.18 0.00 0.12 0.26 0.00 0.00 0.00 -0.01 11 6 -0.02 -0.03 0.06 0.03 -0.04 -0.03 0.03 0.06 0.01 12 1 0.07 0.39 0.20 0.00 -0.04 -0.02 -0.15 -0.32 -0.06 13 1 0.04 0.16 0.00 0.20 0.40 -0.03 -0.11 -0.32 -0.05 14 6 -0.02 -0.03 -0.06 0.03 -0.04 0.03 -0.03 -0.06 0.01 15 1 0.04 0.16 -0.01 0.20 0.40 0.03 0.11 0.31 -0.05 16 1 0.07 0.39 -0.20 0.00 -0.04 0.02 0.15 0.32 -0.06 22 23 24 B A A Frequencies -- 1266.9457 1367.7901 1391.5682 Red. masses -- 1.3424 1.4595 1.8730 Frc consts -- 1.2695 1.6088 2.1370 IR Inten -- 6.2067 2.9304 0.0000 Raman Activ -- 0.0002 0.0000 23.8917 Depolar (P) -- 0.7500 0.0560 0.2102 Depolar (U) -- 0.8571 0.1061 0.3474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.00 0.10 -0.13 0.09 0.00 2 1 0.01 0.02 0.00 0.00 0.00 0.52 -0.17 0.05 0.00 3 6 -0.04 -0.06 0.04 -0.06 0.00 -0.05 0.07 -0.04 0.01 4 1 0.17 0.20 0.03 0.01 0.14 -0.09 -0.04 0.13 -0.10 5 1 0.14 0.38 -0.08 0.02 0.20 -0.19 -0.01 -0.19 0.39 6 6 -0.04 -0.06 -0.04 0.06 0.00 -0.05 0.07 -0.04 -0.01 7 1 0.14 0.38 0.08 -0.02 -0.19 -0.19 -0.01 -0.19 -0.39 8 1 0.18 0.20 -0.03 -0.01 -0.14 -0.09 -0.04 0.13 0.10 9 6 0.02 0.03 0.00 0.00 0.00 0.10 0.13 -0.09 0.00 10 1 0.01 0.02 0.00 0.00 0.00 0.52 0.17 -0.05 0.00 11 6 -0.04 -0.06 -0.04 0.06 0.00 -0.05 -0.07 0.04 0.01 12 1 0.17 0.20 -0.03 -0.01 -0.14 -0.09 0.04 -0.13 -0.10 13 1 0.14 0.38 0.08 -0.02 -0.20 -0.19 0.01 0.19 0.39 14 6 -0.04 -0.06 0.04 -0.06 0.00 -0.05 -0.07 0.04 -0.01 15 1 0.14 0.38 -0.08 0.02 0.19 -0.19 0.01 0.19 -0.39 16 1 0.18 0.20 0.03 0.01 0.14 -0.09 0.04 -0.13 0.10 25 26 27 B B A Frequencies -- 1411.8091 1414.4203 1575.2081 Red. masses -- 1.3653 1.9624 1.4007 Frc consts -- 1.6033 2.3131 2.0477 IR Inten -- 0.0000 1.1752 4.9145 Raman Activ -- 26.1274 0.0008 0.0000 Depolar (P) -- 0.7500 0.7500 0.3073 Depolar (U) -- 0.8571 0.8571 0.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.13 -0.10 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.06 0.00 0.00 0.00 -0.50 3 6 0.04 -0.04 0.05 -0.07 0.06 -0.03 0.02 -0.03 -0.01 4 1 0.06 0.03 0.03 -0.03 -0.21 0.09 -0.19 0.16 -0.19 5 1 0.03 -0.08 0.20 -0.02 0.12 -0.38 0.03 0.00 -0.14 6 6 -0.04 0.04 0.05 -0.07 0.06 0.03 -0.02 0.03 -0.01 7 1 -0.03 0.08 0.19 -0.02 0.13 0.38 -0.03 0.00 -0.14 8 1 -0.06 -0.03 0.03 -0.03 -0.21 -0.09 0.19 -0.16 -0.19 9 6 0.00 0.00 0.07 0.13 -0.10 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.06 0.00 0.00 0.00 -0.50 11 6 0.04 -0.04 -0.05 -0.07 0.06 0.03 -0.02 0.03 -0.01 12 1 0.06 0.03 -0.03 -0.03 -0.21 -0.09 0.19 -0.16 -0.19 13 1 0.03 -0.08 -0.20 -0.02 0.12 0.38 -0.03 0.00 -0.14 14 6 -0.04 0.04 -0.05 -0.07 0.06 -0.03 0.02 -0.03 -0.01 15 1 -0.03 0.08 -0.19 -0.02 0.13 -0.38 0.03 0.00 -0.14 16 1 -0.06 -0.03 -0.03 -0.03 -0.21 0.09 -0.19 0.16 -0.19 28 29 30 B A B Frequencies -- 1605.9231 1677.6808 1679.4519 Red. masses -- 1.2440 1.4325 1.2233 Frc consts -- 1.8902 2.3756 2.0329 IR Inten -- 0.0000 0.1985 11.5277 Raman Activ -- 18.3239 0.0000 0.0000 Depolar (P) -- 0.7500 0.0543 0.7500 Depolar (U) -- 0.8571 0.1030 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.01 0.03 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.02 0.06 4 1 0.28 -0.12 0.19 0.29 -0.04 0.08 -0.30 0.13 -0.15 5 1 0.00 0.08 0.26 -0.01 0.11 0.34 0.03 -0.08 -0.33 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.02 -0.06 7 1 0.00 -0.08 0.26 0.01 -0.11 0.34 0.03 -0.08 0.33 8 1 -0.28 0.12 0.19 -0.29 0.04 0.08 -0.30 0.13 0.15 9 6 0.00 0.00 0.10 0.00 0.00 0.09 -0.01 0.03 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 11 6 -0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.02 -0.06 12 1 0.28 -0.12 -0.19 -0.29 0.04 0.08 -0.30 0.13 0.15 13 1 0.00 0.08 -0.26 0.01 -0.11 0.34 0.03 -0.08 0.33 14 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.02 0.06 15 1 0.00 -0.08 -0.26 -0.01 0.11 0.34 0.03 -0.08 -0.33 16 1 -0.28 0.12 -0.19 0.29 -0.04 0.08 -0.30 0.13 -0.15 31 32 33 A B B Frequencies -- 1680.6859 1732.0386 3299.2358 Red. masses -- 1.2187 2.5179 1.0605 Frc consts -- 2.0283 4.4505 6.8010 IR Inten -- 0.0000 0.0000 17.8216 Raman Activ -- 18.7433 3.3508 2.6871 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8551 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 -0.20 0.02 -0.01 0.00 2 1 0.03 -0.02 0.00 0.00 0.00 0.34 -0.23 0.15 0.00 3 6 -0.03 0.02 -0.06 0.03 -0.03 0.11 0.01 0.00 0.04 4 1 0.31 -0.12 0.15 -0.21 0.07 -0.02 0.17 -0.17 -0.39 5 1 -0.03 0.08 0.32 0.06 -0.05 -0.32 -0.30 0.11 -0.01 6 6 -0.03 0.02 0.06 -0.03 0.03 0.12 0.01 0.00 -0.02 7 1 -0.03 0.08 -0.32 -0.06 0.05 -0.32 -0.16 0.06 0.01 8 1 0.31 -0.12 -0.15 0.21 -0.07 -0.02 0.10 -0.10 0.24 9 6 -0.02 0.02 0.00 0.00 0.00 0.20 0.02 -0.01 0.00 10 1 -0.03 0.02 0.00 0.00 0.00 -0.34 -0.23 0.15 0.00 11 6 0.03 -0.02 -0.06 0.03 -0.03 -0.11 0.01 0.00 -0.04 12 1 -0.31 0.12 0.15 -0.21 0.07 0.02 0.17 -0.17 0.39 13 1 0.03 -0.08 0.32 0.06 -0.05 0.32 -0.30 0.11 0.01 14 6 0.03 -0.02 0.06 -0.03 0.03 -0.12 0.01 0.00 0.02 15 1 0.03 -0.08 -0.32 -0.06 0.05 0.32 -0.16 0.06 -0.01 16 1 -0.31 0.12 -0.15 0.21 -0.07 0.02 0.10 -0.10 -0.24 34 35 36 B A A Frequencies -- 3299.8461 3304.0430 3306.1967 Red. masses -- 1.0590 1.0635 1.0571 Frc consts -- 6.7939 6.8405 6.8081 IR Inten -- 1.0482 0.1352 42.1050 Raman Activ -- 46.1985 147.7790 0.4231 Depolar (P) -- 0.7500 0.2731 0.2952 Depolar (U) -- 0.8571 0.4290 0.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 2 1 0.06 -0.04 0.00 -0.33 0.21 0.00 -0.02 0.01 0.00 3 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.02 0.00 -0.03 4 1 0.11 -0.10 -0.24 0.14 -0.14 -0.31 -0.13 0.13 0.29 5 1 -0.24 0.09 -0.01 -0.23 0.09 -0.01 0.30 -0.11 0.01 6 6 -0.02 0.00 0.04 0.01 0.00 -0.02 0.02 0.00 -0.03 7 1 0.35 -0.13 -0.02 -0.20 0.08 0.01 -0.33 0.12 0.02 8 1 -0.17 0.17 -0.39 0.12 -0.12 0.28 0.15 -0.14 0.33 9 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 10 1 0.06 -0.04 0.00 0.33 -0.21 0.00 0.02 -0.01 0.00 11 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 -0.03 12 1 0.11 -0.10 0.24 -0.14 0.14 -0.31 0.13 -0.13 0.29 13 1 -0.24 0.09 0.01 0.23 -0.09 -0.01 -0.30 0.11 0.01 14 6 -0.02 0.00 -0.04 -0.01 0.00 -0.02 -0.02 0.00 -0.03 15 1 0.35 -0.13 0.02 0.20 -0.08 0.01 0.33 -0.12 0.02 16 1 -0.17 0.17 0.39 -0.12 0.12 0.28 -0.15 0.14 0.33 37 38 39 B A A Frequencies -- 3316.9578 3319.5734 3372.7245 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0505 7.0345 7.4703 IR Inten -- 26.6728 0.0001 6.1535 Raman Activ -- 0.0001 321.2020 0.0143 Depolar (P) -- 0.7500 0.1400 0.7363 Depolar (U) -- 0.8571 0.2456 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 2 1 0.52 -0.33 0.00 -0.47 0.30 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 -0.02 -0.02 4 1 0.04 -0.03 -0.08 -0.05 0.05 0.12 -0.12 0.12 0.29 5 1 -0.20 0.08 -0.01 0.25 -0.09 0.01 -0.35 0.13 -0.03 6 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.02 -0.02 7 1 -0.20 0.08 0.01 0.25 -0.09 -0.01 0.34 -0.12 -0.03 8 1 0.04 -0.03 0.08 -0.05 0.05 -0.12 0.12 -0.12 0.29 9 6 -0.05 0.03 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 10 1 0.52 -0.33 0.00 0.47 -0.30 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.02 -0.02 12 1 0.04 -0.03 0.08 0.05 -0.05 0.12 0.12 -0.12 0.29 13 1 -0.20 0.08 0.01 -0.25 0.09 0.01 0.35 -0.13 -0.03 14 6 0.01 0.00 0.01 0.02 0.00 0.01 0.04 -0.02 -0.02 15 1 -0.20 0.08 -0.01 -0.25 0.09 -0.01 -0.34 0.12 -0.03 16 1 0.04 -0.03 -0.08 0.05 -0.05 -0.12 -0.12 0.12 0.29 40 41 42 A B B Frequencies -- 3378.3438 3378.7198 3383.2300 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4948 7.4897 7.5004 IR Inten -- 0.0020 0.0057 43.2727 Raman Activ -- 124.4236 92.8975 0.0132 Depolar (P) -- 0.6466 0.7500 0.7500 Depolar (U) -- 0.7854 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.14 -0.09 0.00 0.00 0.00 0.00 -0.14 0.09 0.00 3 6 -0.04 0.02 0.02 -0.04 0.02 0.02 0.04 -0.02 -0.02 4 1 0.11 -0.12 -0.28 0.11 -0.12 -0.28 -0.11 0.11 0.26 5 1 0.33 -0.12 0.03 0.36 -0.13 0.03 -0.34 0.12 -0.03 6 6 -0.04 0.02 -0.02 0.04 -0.02 0.02 0.04 -0.02 0.02 7 1 0.33 -0.12 -0.03 -0.35 0.12 0.03 -0.35 0.12 0.03 8 1 0.12 -0.12 0.29 -0.11 0.12 -0.28 -0.11 0.11 -0.27 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.14 0.09 0.00 0.00 0.00 0.00 -0.14 0.09 0.00 11 6 0.04 -0.02 0.02 -0.04 0.02 -0.02 0.04 -0.02 0.02 12 1 -0.11 0.12 -0.28 0.11 -0.12 0.28 -0.11 0.11 -0.26 13 1 -0.33 0.12 0.03 0.36 -0.13 -0.03 -0.34 0.12 0.03 14 6 0.04 -0.02 -0.02 0.04 -0.02 -0.02 0.04 -0.02 -0.02 15 1 -0.33 0.12 -0.03 -0.35 0.12 -0.03 -0.35 0.12 -0.03 16 1 -0.12 0.12 0.29 -0.11 0.12 0.28 -0.11 0.11 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.07806 447.51363 730.18552 X 0.19868 0.00000 0.98006 Y 0.98006 0.00000 -0.19868 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22035 0.19354 0.11862 Rotational constants (GHZ): 4.59130 4.03282 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.2 (Joules/Mol) 95.77251 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.35 569.51 603.04 607.35 715.31 (Kelvin) 759.77 826.90 1260.61 1261.38 1302.26 1308.65 1466.21 1564.32 1578.59 1593.22 1633.66 1636.11 1676.05 1757.97 1794.41 1822.85 1967.94 2002.15 2031.28 2035.03 2266.37 2310.56 2413.81 2416.35 2418.13 2492.01 4746.86 4747.74 4753.78 4756.87 4772.36 4776.12 4852.59 4860.68 4861.22 4867.71 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124771 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.494551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.850 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.358 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406703D-57 -57.390723 -132.147023 Total V=0 0.647043D+13 12.810933 29.498263 Vib (Bot) 0.216922D-69 -69.663696 -160.406588 Vib (Bot) 1 0.948485D+00 -0.022969 -0.052889 Vib (Bot) 2 0.451655D+00 -0.345193 -0.794836 Vib (Bot) 3 0.419209D+00 -0.377569 -0.869385 Vib (Bot) 4 0.415280D+00 -0.381659 -0.878802 Vib (Bot) 5 0.331411D+00 -0.479634 -1.104397 Vib (Bot) 6 0.303403D+00 -0.517979 -1.192692 Vib (Bot) 7 0.266538D+00 -0.574241 -1.322239 Vib (V=0) 0.345112D+01 0.537960 1.238699 Vib (V=0) 1 0.157221D+01 0.196509 0.452479 Vib (V=0) 2 0.117379D+01 0.069590 0.160238 Vib (V=0) 3 0.115248D+01 0.061635 0.141920 Vib (V=0) 4 0.114997D+01 0.060686 0.139734 Vib (V=0) 5 0.109986D+01 0.041338 0.095184 Vib (V=0) 6 0.108485D+01 0.035371 0.081445 Vib (V=0) 7 0.106661D+01 0.028004 0.064482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641469D+05 4.807176 11.068931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014365 -0.000070324 0.000069134 2 1 0.000016489 0.000010810 -0.000002077 3 6 -0.000093761 0.000059578 0.000036780 4 1 0.000030038 -0.000005920 -0.000016068 5 1 0.000022609 -0.000006780 0.000001485 6 6 -0.000036909 -0.000064829 -0.000068686 7 1 0.000029792 0.000018667 -0.000004230 8 1 -0.000002704 0.000008189 -0.000016338 9 6 -0.000014365 0.000070324 0.000069134 10 1 -0.000016489 -0.000010810 -0.000002077 11 6 0.000093761 -0.000059578 0.000036780 12 1 -0.000030038 0.000005920 -0.000016068 13 1 -0.000022609 0.000006780 0.000001485 14 6 0.000036909 0.000064829 -0.000068686 15 1 -0.000029792 -0.000018667 -0.000004230 16 1 0.000002704 -0.000008189 -0.000016338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093761 RMS 0.000039608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072898 RMS 0.000020039 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08525 0.00695 0.01376 0.01396 0.01615 Eigenvalues --- 0.01763 0.02008 0.02312 0.02388 0.02791 Eigenvalues --- 0.03002 0.03400 0.03816 0.04081 0.04353 Eigenvalues --- 0.05528 0.06538 0.07960 0.08467 0.09537 Eigenvalues --- 0.10213 0.10533 0.11113 0.11286 0.13920 Eigenvalues --- 0.14625 0.14833 0.21609 0.29848 0.31270 Eigenvalues --- 0.32987 0.37401 0.38589 0.39003 0.39252 Eigenvalues --- 0.39321 0.39455 0.39500 0.41487 0.44329 Eigenvalues --- 0.51369 0.54507 Eigenvectors required to have negative eigenvalues: R7 R6 R11 R12 A25 1 -0.23375 -0.23375 0.22326 0.22326 -0.19464 A9 D40 D13 A14 A27 1 -0.19464 -0.17789 -0.17789 -0.16949 -0.16949 Angle between quadratic step and forces= 70.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024277 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.19D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R2 2.62525 -0.00001 0.00000 0.00009 0.00009 2.62534 R3 2.62529 0.00007 0.00000 0.00005 0.00005 2.62534 R4 2.03339 -0.00003 0.00000 -0.00006 -0.00006 2.03333 R5 2.02993 0.00002 0.00000 0.00009 0.00009 2.03002 R6 4.52138 -0.00001 0.00000 -0.00068 -0.00068 4.52070 R7 4.52138 -0.00001 0.00000 -0.00068 -0.00068 4.52070 R8 5.87087 0.00001 0.00000 -0.00026 -0.00026 5.87061 R9 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R10 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R11 4.52061 -0.00002 0.00000 0.00009 0.00009 4.52070 R12 4.52061 -0.00002 0.00000 0.00009 0.00009 4.52070 R13 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62525 -0.00001 0.00000 0.00009 0.00009 2.62534 R15 2.62529 0.00007 0.00000 0.00005 0.00005 2.62534 R16 2.03339 -0.00003 0.00000 -0.00006 -0.00006 2.03333 R17 2.02993 0.00002 0.00000 0.00009 0.00009 2.03002 R18 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R19 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 A1 2.06292 -0.00002 0.00000 -0.00009 -0.00009 2.06283 A2 2.06295 -0.00003 0.00000 -0.00012 -0.00012 2.06283 A3 2.10285 0.00005 0.00000 0.00029 0.00029 2.10314 A4 2.07710 0.00003 0.00000 -0.00003 -0.00003 2.07707 A5 2.07490 -0.00002 0.00000 -0.00015 -0.00015 2.07474 A6 1.57942 0.00000 0.00000 0.00011 0.00011 1.57954 A7 1.98671 -0.00001 0.00000 -0.00020 -0.00020 1.98651 A8 1.49264 0.00001 0.00000 0.00033 0.00033 1.49297 A9 0.99615 0.00000 0.00000 -0.00025 -0.00025 0.99590 A10 2.07473 -0.00003 0.00000 0.00001 0.00001 2.07474 A11 2.07717 0.00002 0.00000 -0.00009 -0.00009 2.07707 A12 1.57933 0.00000 0.00000 0.00020 0.00020 1.57954 A13 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A14 2.14080 0.00003 0.00000 0.00012 0.00012 2.14092 A15 1.49309 0.00000 0.00000 -0.00012 -0.00012 1.49297 A16 0.99606 -0.00003 0.00000 -0.00016 -0.00016 0.99590 A17 2.06292 -0.00002 0.00000 -0.00009 -0.00009 2.06283 A18 2.06295 -0.00003 0.00000 -0.00012 -0.00012 2.06283 A19 2.10285 0.00005 0.00000 0.00029 0.00029 2.10314 A20 1.57942 0.00000 0.00000 0.00011 0.00011 1.57954 A21 1.49264 0.00001 0.00000 0.00033 0.00033 1.49297 A22 2.07710 0.00003 0.00000 -0.00003 -0.00003 2.07707 A23 2.07490 -0.00002 0.00000 -0.00015 -0.00015 2.07474 A24 1.98671 -0.00001 0.00000 -0.00020 -0.00020 1.98651 A25 0.99615 0.00000 0.00000 -0.00025 -0.00025 0.99590 A26 1.57933 0.00000 0.00000 0.00020 0.00020 1.57954 A27 2.14080 0.00003 0.00000 0.00012 0.00012 2.14092 A28 1.49309 0.00000 0.00000 -0.00012 -0.00012 1.49297 A29 2.07473 -0.00003 0.00000 0.00001 0.00001 2.07474 A30 2.07717 0.00002 0.00000 -0.00009 -0.00009 2.07707 A31 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A32 0.99606 -0.00003 0.00000 -0.00016 -0.00016 0.99590 D1 -0.31536 0.00000 0.00000 -0.00020 -0.00020 -0.31556 D2 -2.87159 0.00001 0.00000 0.00055 0.00055 -2.87103 D3 1.17084 0.00001 0.00000 0.00024 0.00024 1.17108 D4 -3.10226 -0.00001 0.00000 -0.00043 -0.00043 -3.10268 D5 0.62470 0.00000 0.00000 0.00033 0.00033 0.62503 D6 -1.61605 0.00000 0.00000 0.00001 0.00001 -1.61604 D7 2.87177 -0.00002 0.00000 -0.00074 -0.00074 2.87103 D8 0.31603 -0.00001 0.00000 -0.00046 -0.00046 0.31556 D9 -1.17064 0.00000 0.00000 -0.00044 -0.00044 -1.17108 D10 -0.62452 -0.00001 0.00000 -0.00051 -0.00051 -0.62503 D11 3.10292 0.00001 0.00000 -0.00023 -0.00023 3.10268 D12 1.61625 0.00001 0.00000 -0.00021 -0.00021 1.61604 D13 -1.87345 0.00002 0.00000 -0.00018 -0.00018 -1.87362 D14 1.82465 0.00001 0.00000 0.00049 0.00049 1.82514 D15 2.02950 -0.00003 0.00000 -0.00009 -0.00009 2.02941 D16 -2.17564 0.00000 0.00000 -0.00014 -0.00014 -2.17578 D17 2.02950 -0.00003 0.00000 -0.00009 -0.00009 2.02941 D18 -2.17564 0.00000 0.00000 -0.00014 -0.00014 -2.17578 D19 1.87354 -0.00001 0.00000 0.00009 0.00009 1.87362 D20 -1.82495 -0.00001 0.00000 -0.00019 -0.00019 -1.82514 D21 -0.07092 0.00000 0.00000 -0.00032 -0.00032 -0.07124 D22 -2.02989 0.00002 0.00000 0.00049 0.00049 -2.02941 D23 0.15847 0.00000 0.00000 0.00072 0.00072 0.15918 D24 2.17519 0.00001 0.00000 0.00059 0.00059 2.17578 D25 -2.02989 0.00002 0.00000 0.00049 0.00049 -2.02941 D26 0.15847 0.00000 0.00000 0.00072 0.00072 0.15918 D27 2.17519 0.00001 0.00000 0.00059 0.00059 2.17578 D28 1.17084 0.00001 0.00000 0.00024 0.00024 1.17108 D29 -0.31536 0.00000 0.00000 -0.00020 -0.00020 -0.31556 D30 -2.87159 0.00001 0.00000 0.00055 0.00055 -2.87103 D31 -1.61605 0.00000 0.00000 0.00001 0.00001 -1.61604 D32 -3.10226 -0.00001 0.00000 -0.00043 -0.00043 -3.10268 D33 0.62470 0.00000 0.00000 0.00033 0.00033 0.62503 D34 -1.17064 0.00000 0.00000 -0.00044 -0.00044 -1.17108 D35 2.87177 -0.00002 0.00000 -0.00074 -0.00074 2.87103 D36 0.31603 -0.00001 0.00000 -0.00046 -0.00046 0.31556 D37 1.61625 0.00001 0.00000 -0.00021 -0.00021 1.61604 D38 -0.62452 -0.00001 0.00000 -0.00051 -0.00051 -0.62503 D39 3.10292 0.00001 0.00000 -0.00023 -0.00023 3.10268 D40 -1.87345 0.00002 0.00000 -0.00018 -0.00018 -1.87362 D41 1.82465 0.00001 0.00000 0.00049 0.00049 1.82514 D42 -0.07092 0.00000 0.00000 -0.00032 -0.00032 -0.07124 D43 1.87354 -0.00001 0.00000 0.00009 0.00009 1.87362 D44 -1.82495 -0.00001 0.00000 -0.00019 -0.00019 -1.82514 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-9.901826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3926 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3926 -DE/DX = 0.0 ! ! R8 R(5,13) 3.1067 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R12 R(7,14) 2.3922 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1965 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1984 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4845 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0091 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8828 -DE/DX = 0.0 ! ! A6 A(1,3,13) 90.4942 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8302 -DE/DX = 0.0 ! ! A8 A(4,3,13) 85.5222 -DE/DX = 0.0 ! ! A9 A(3,5,11) 57.0752 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8735 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0129 -DE/DX = 0.0 ! ! A12 A(1,6,15) 90.4891 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.822 -DE/DX = 0.0 ! ! A14 A(7,6,15) 122.6586 -DE/DX = 0.0 ! ! A15 A(8,6,15) 85.548 -DE/DX = 0.0 ! ! A16 A(6,7,14) 57.07 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1965 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1984 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4845 -DE/DX = 0.0001 ! ! A20 A(5,11,9) 90.4942 -DE/DX = 0.0 ! ! A21 A(5,11,12) 85.5222 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0091 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8828 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8302 -DE/DX = 0.0 ! ! A25 A(3,13,11) 57.0752 -DE/DX = 0.0 ! ! A26 A(7,14,9) 90.4891 -DE/DX = 0.0 ! ! A27 A(7,14,15) 122.6586 -DE/DX = 0.0 ! ! A28 A(7,14,16) 85.548 -DE/DX = 0.0 ! ! A29 A(9,14,15) 118.8735 -DE/DX = 0.0 ! ! A30 A(9,14,16) 119.0129 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.822 -DE/DX = 0.0 ! ! A32 A(6,15,14) 57.07 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0688 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5298 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) 67.0844 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7462 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7928 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) -92.593 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5404 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.1069 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -67.0727 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.7826 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.784 -DE/DX = 0.0 ! ! D12 D(3,1,6,15) 92.6043 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) -107.3407 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) 104.5447 -DE/DX = 0.0 ! ! D15 D(1,3,13,11) 116.2817 -DE/DX = 0.0 ! ! D16 D(4,3,13,11) -124.655 -DE/DX = 0.0 ! ! D17 D(3,5,11,9) 116.2817 -DE/DX = 0.0 ! ! D18 D(3,5,11,12) -124.655 -DE/DX = 0.0 ! ! D19 D(1,6,7,14) 107.3458 -DE/DX = 0.0 ! ! D20 D(8,6,7,14) -104.5619 -DE/DX = 0.0 ! ! D21 D(15,6,7,14) -4.0635 -DE/DX = 0.0 ! ! D22 D(1,6,15,14) -116.3042 -DE/DX = 0.0 ! ! D23 D(7,6,15,14) 9.0795 -DE/DX = 0.0 ! ! D24 D(8,6,15,14) 124.6291 -DE/DX = 0.0 ! ! D25 D(6,7,14,9) -116.3042 -DE/DX = 0.0 ! ! D26 D(6,7,14,15) 9.0795 -DE/DX = 0.0 ! ! D27 D(6,7,14,16) 124.6291 -DE/DX = 0.0 ! ! D28 D(10,9,11,5) 67.0844 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) -18.0688 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) -164.5298 -DE/DX = 0.0 ! ! D31 D(14,9,11,5) -92.593 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -177.7462 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 35.7928 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) -67.0727 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 164.5404 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 18.1069 -DE/DX = 0.0 ! ! D37 D(11,9,14,7) 92.6043 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) -35.7826 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) 177.784 -DE/DX = 0.0 ! ! D40 D(9,11,13,3) -107.3407 -DE/DX = 0.0 ! ! D41 D(12,11,13,3) 104.5447 -DE/DX = 0.0 ! ! D42 D(7,14,15,6) -4.0635 -DE/DX = 0.0 ! ! D43 D(9,14,15,6) 107.3458 -DE/DX = 0.0 ! ! D44 D(16,14,15,6) -104.5619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|HW2413|24-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.1077065114,1.4356644712,-0.000052727|H,-0.7 542924713,2.0794160121,-0.0000914517|C,0.5073734137,0.8739059786,1.206 0258264|H,0.1542032827,1.3066979647,2.1256938125|H,1.4888054472,0.4431 769255,1.2778236546|C,0.5073521434,0.873649862,-1.2060437143|H,1.48876 78411,0.4427931245,-1.2775620626|H,0.1547099,1.306556884,-2.1257933381 |C,-0.1077065114,-1.4356644712,-0.0000527269|H,0.7542924713,-2.0794160 121,-0.0000914515|C,-0.5073734138,-0.8739059785,1.2060258264|H,-0.1542 032829,-1.3066979646,2.1256938125|H,-1.4888054473,-0.4431769255,1.2778 236545|C,-0.5073521433,-0.873649862,-1.2060437143|H,-1.488767841,-0.44 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 14:35:29 2015.