Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9788. 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 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\IRC_CHAIR_TS_HF-3 21G_opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=calcfc rhf/3-21g geom=connectivity ---------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=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; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 0.00815 1.54416 0.07667 H -1.02817 1.83687 0.10932 C 0.82952 1.94672 1.02256 H 0.49811 2.56603 1.83413 H 1.86843 1.67073 1.0275 C 0.39298 0.66942 -1.08972 H 1.458 0.46405 -1.06627 H 0.18109 1.19355 -2.01785 C -0.00815 -1.54416 0.07667 H 1.02817 -1.83687 0.10932 C -0.82952 -1.94672 1.02256 H -0.49811 -2.56603 1.83413 H -1.86843 -1.67073 1.0275 C -0.39298 -0.66942 -1.08972 H -1.458 -0.46405 -1.06627 H -0.18109 -1.19355 -2.01785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3158 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5079 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0733 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.075 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(6,14) 1.5525 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0774 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3158 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5079 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.075 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7052 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.2486 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.0447 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8253 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.8742 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.3 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 110.0985 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 109.3342 calculate D2E/DX2 analytically ! ! A9 A(1,6,14) 111.7815 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.5274 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 109.4958 calculate D2E/DX2 analytically ! ! A12 A(8,6,14) 108.4943 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 119.7052 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 115.2486 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 125.0447 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 121.8253 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 121.8742 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 116.3 calculate D2E/DX2 analytically ! ! A19 A(6,14,9) 111.7815 calculate D2E/DX2 analytically ! ! A20 A(6,14,15) 109.4958 calculate D2E/DX2 analytically ! ! A21 A(6,14,16) 108.4943 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 110.0985 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 109.3342 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 107.5274 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1322 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.6332 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.6649 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.1004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 177.3614 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 59.4409 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -60.706 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -3.0874 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) -121.0078 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,14) 118.8452 calculate D2E/DX2 analytically ! ! D11 D(1,6,14,9) -67.1843 calculate D2E/DX2 analytically ! ! D12 D(1,6,14,15) 55.0941 calculate D2E/DX2 analytically ! ! D13 D(1,6,14,16) 172.178 calculate D2E/DX2 analytically ! ! D14 D(7,6,14,9) 55.0941 calculate D2E/DX2 analytically ! ! D15 D(7,6,14,15) 177.3724 calculate D2E/DX2 analytically ! ! D16 D(7,6,14,16) -65.5436 calculate D2E/DX2 analytically ! ! D17 D(8,6,14,9) 172.178 calculate D2E/DX2 analytically ! ! D18 D(8,6,14,15) -65.5436 calculate D2E/DX2 analytically ! ! D19 D(8,6,14,16) 51.5404 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) -0.1322 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,13) 179.6332 calculate D2E/DX2 analytically ! ! D22 D(14,9,11,12) -179.6649 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,13) 0.1004 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,6) -60.706 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,15) 177.3614 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,16) 59.4409 calculate D2E/DX2 analytically ! ! D27 D(11,9,14,6) 118.8452 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) -3.0874 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) -121.0078 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008147 1.544156 0.076671 2 1 0 -1.028173 1.836866 0.109323 3 6 0 0.829518 1.946716 1.022556 4 1 0 0.498109 2.566033 1.834134 5 1 0 1.868433 1.670733 1.027504 6 6 0 0.392982 0.669418 -1.089722 7 1 0 1.457996 0.464048 -1.066274 8 1 0 0.181089 1.193553 -2.017854 9 6 0 -0.008147 -1.544156 0.076671 10 1 0 1.028173 -1.836866 0.109323 11 6 0 -0.829518 -1.946716 1.022556 12 1 0 -0.498109 -2.566033 1.834134 13 1 0 -1.868433 -1.670733 1.027504 14 6 0 -0.392982 -0.669418 -1.089722 15 1 0 -1.457996 -0.464048 -1.066274 16 1 0 -0.181089 -1.193553 -2.017854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315828 2.072939 0.000000 4 H 2.091165 2.415822 1.073333 0.000000 5 H 2.093029 3.043186 1.074958 1.824829 0.000000 6 C 1.507892 2.195524 2.506745 3.486708 2.768074 7 H 2.138929 3.073710 2.637518 3.708381 2.451215 8 H 2.130696 2.530029 3.198720 4.101465 3.514120 9 C 3.088355 3.531689 3.712488 4.498736 3.842024 10 H 3.531689 4.210091 3.897300 4.758304 3.721874 11 C 3.712488 3.897300 4.232164 4.773485 4.512749 12 H 4.498736 4.758304 4.773485 5.227863 4.919488 13 H 3.842024 3.721874 4.512749 4.919488 5.012940 14 C 2.534026 2.850024 3.577762 4.450968 3.882390 15 H 2.736564 2.619348 3.925266 4.628186 4.472843 16 H 3.452231 3.798141 4.486280 5.425275 4.656058 6 7 8 9 10 6 C 0.000000 7 H 1.084888 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736564 3.452231 0.000000 10 H 2.850024 2.619348 3.798141 1.077360 0.000000 11 C 3.577762 3.925266 4.486280 1.315828 2.072939 12 H 4.450968 4.628186 5.425275 2.091165 2.415822 13 H 3.882390 4.472843 4.656058 2.093029 3.043186 14 C 1.552489 2.170579 2.159085 1.507892 2.195524 15 H 2.170579 3.060126 2.517885 2.138929 3.073710 16 H 2.159085 2.517885 2.414425 2.130696 2.530029 11 12 13 14 15 11 C 0.000000 12 H 1.073333 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506745 3.486708 2.768074 0.000000 15 H 2.637518 3.708381 2.451215 1.084888 0.000000 16 H 3.198720 4.101465 3.514120 1.086759 1.751620 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 0.267321 1.520863 -0.079112 2 1 0 1.339226 1.624097 -0.111764 3 6 0 -0.469107 2.063430 -1.024997 4 1 0 -0.032579 2.613728 -1.836575 5 1 0 -1.540583 1.977118 -1.029945 6 6 0 -0.267321 0.728763 1.087281 7 1 0 -1.351887 0.716586 1.063833 8 1 0 0.034635 1.206716 2.015413 9 6 0 -0.267321 -1.520863 -0.079112 10 1 0 -1.339226 -1.624097 -0.111764 11 6 0 0.469107 -2.063430 -1.024997 12 1 0 0.032579 -2.613728 -1.836575 13 1 0 1.540583 -1.977118 -1.029945 14 6 0 0.267321 -0.728763 1.087281 15 1 0 1.351887 -0.716586 1.063833 16 1 0 -0.034635 -1.206716 2.015413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5330616 2.2746411 1.8233091 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 219.2344473782 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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.691579155 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.57D-02 3.49D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.24D-03 9.32D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.55D-05 9.44D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.42D-07 7.40D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.26D-09 5.48D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.18D-12 4.07D-07. 18 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.55D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 162 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.548314 -0.051179 -0.054759 0.268840 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548314 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268840 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091706 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000012 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091706 -0.000211 0.000743 -0.000071 -0.000006 0.246648 15 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 7 8 9 10 11 12 1 C -0.049951 -0.048456 0.001076 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000914 0.000818 0.000025 -0.000012 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387636 -0.091706 -0.000211 0.000743 -0.000071 7 H 0.500307 -0.023299 -0.001501 0.001932 0.000117 0.000000 8 H -0.023299 0.504487 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267893 0.398271 0.548314 -0.051179 10 H 0.001932 -0.000032 0.398271 0.462421 -0.040425 -0.002170 11 C 0.000117 -0.000048 0.548314 -0.040425 5.185865 0.396278 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396278 0.467698 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044729 0.268840 -0.041344 -0.078619 0.002621 15 H 0.002894 -0.000989 -0.049951 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048456 -0.000441 0.000914 -0.000063 13 14 15 16 1 C 0.000060 -0.091706 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000743 0.000117 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246648 -0.041275 -0.044729 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044729 -0.000989 -0.001539 9 C -0.054759 0.268840 -0.049951 -0.048456 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078619 0.001887 0.000914 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471517 -0.002003 0.002350 0.000067 14 C -0.002003 5.459645 0.391173 0.387636 15 H 0.002350 0.391173 0.500307 -0.023299 16 H 0.000067 0.387636 -0.023299 0.504487 Mulliken charges: 1 1 C -0.191785 2 H 0.217193 3 C -0.415694 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222578 9 C -0.191785 10 H 0.217193 11 C -0.415694 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.214033 16 H 0.222578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025408 3 C -0.004677 6 C -0.020731 9 C 0.025408 11 C -0.004677 14 C -0.020731 APT charges: 1 1 C -0.480672 2 H 0.423329 3 C -0.903267 4 H 0.596255 5 H 0.394950 6 C -0.913945 7 H 0.382142 8 H 0.501207 9 C -0.480672 10 H 0.423329 11 C -0.903267 12 H 0.596255 13 H 0.394950 14 C -0.913945 15 H 0.382142 16 H 0.501207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057343 3 C 0.087938 6 C -0.030595 9 C -0.057343 11 C 0.087938 14 C -0.030595 Electronic spatial extent (au): = 723.7239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3291 YY= -41.9392 ZZ= -38.1964 XY= 0.6262 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4925 YY= -3.1176 ZZ= 0.6252 XY= 0.6262 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8848 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0914 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5675 XYZ= 0.9776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6367 YYYY= -679.1554 ZZZZ= -258.7845 XXXY= 30.4263 XXXZ= 0.0000 YYYX= 40.2572 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8934 XXZZ= -63.1794 YYZZ= -131.5723 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.0019 N-N= 2.192344473782D+02 E-N=-9.767301506630D+02 KE= 2.312753245511D+02 Symmetry A KE= 1.166859364113D+02 Symmetry B KE= 1.145893881398D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.075 -4.372 36.554 0.000 0.000 52.550 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 0.000126558 0.000134051 0.000370891 2 1 0.000317811 -0.000088542 0.000063901 3 6 0.000031318 0.000021576 -0.000378606 4 1 0.000030804 0.000006892 -0.000007695 5 1 -0.000326909 0.000101698 -0.000076198 6 6 -0.000027245 0.000022294 -0.000000432 7 1 -0.000037800 0.000016354 -0.000001701 8 1 -0.000003225 -0.000014798 0.000029838 9 6 -0.000126558 -0.000134051 0.000370891 10 1 -0.000317811 0.000088542 0.000063901 11 6 -0.000031318 -0.000021576 -0.000378606 12 1 -0.000030804 -0.000006892 -0.000007695 13 1 0.000326909 -0.000101698 -0.000076198 14 6 0.000027245 -0.000022294 -0.000000432 15 1 0.000037800 -0.000016354 -0.000001701 16 1 0.000003225 0.000014798 0.000029838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378606 RMS 0.000152397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000771283 RMS 0.000213639 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00108 0.00220 0.00362 0.02400 0.02465 Eigenvalues --- 0.03670 0.03733 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05349 0.08708 0.09583 Eigenvalues --- 0.12629 0.12724 0.12927 0.13464 0.14032 Eigenvalues --- 0.14418 0.15733 0.16017 0.19394 0.20100 Eigenvalues --- 0.22801 0.24457 0.29946 0.33092 0.33237 Eigenvalues --- 0.36371 0.36390 0.37282 0.37541 0.38764 Eigenvalues --- 0.38792 0.39451 0.39455 0.39944 0.39955 Eigenvalues --- 0.74236 0.74362 RFO step: Lambda=-1.79016959D-04 EMin= 1.08287596D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09663310 RMS(Int)= 0.00353375 Iteration 2 RMS(Cart)= 0.00488258 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00099 -0.00099 2.03493 R2 2.48655 -0.00046 0.00000 -0.00033 -0.00033 2.48623 R3 2.84950 0.00003 0.00000 0.00060 0.00060 2.85010 R4 2.02831 -0.00001 0.00000 -0.00011 -0.00011 2.02819 R5 2.03138 -0.00034 0.00000 -0.00067 -0.00067 2.03071 R6 2.05014 -0.00004 0.00000 0.00017 0.00017 2.05031 R7 2.05368 -0.00003 0.00000 0.00049 0.00049 2.05417 R8 2.93378 0.00023 0.00000 -0.00367 -0.00367 2.93011 R9 2.03592 -0.00033 0.00000 -0.00099 -0.00099 2.03493 R10 2.48655 -0.00046 0.00000 -0.00033 -0.00033 2.48623 R11 2.84950 0.00003 0.00000 0.00060 0.00060 2.85010 R12 2.02831 -0.00001 0.00000 -0.00011 -0.00011 2.02819 R13 2.03138 -0.00034 0.00000 -0.00067 -0.00067 2.03071 R14 2.05014 -0.00004 0.00000 0.00017 0.00017 2.05031 R15 2.05368 -0.00003 0.00000 0.00049 0.00049 2.05417 A1 2.08925 -0.00004 0.00000 0.00007 0.00005 2.08930 A2 2.01147 0.00009 0.00000 0.00116 0.00114 2.01261 A3 2.18244 -0.00005 0.00000 -0.00116 -0.00117 2.18127 A4 2.12625 0.00007 0.00000 0.00023 0.00023 2.12649 A5 2.12711 -0.00009 0.00000 -0.00018 -0.00018 2.12693 A6 2.02982 0.00002 0.00000 -0.00005 -0.00006 2.02976 A7 1.92158 -0.00029 0.00000 -0.00238 -0.00239 1.91919 A8 1.90824 -0.00018 0.00000 -0.00069 -0.00068 1.90756 A9 1.95096 0.00077 0.00000 0.00518 0.00518 1.95613 A10 1.87671 0.00010 0.00000 -0.00120 -0.00121 1.87550 A11 1.91106 -0.00008 0.00000 0.00112 0.00112 1.91218 A12 1.89358 -0.00034 0.00000 -0.00227 -0.00227 1.89131 A13 2.08925 -0.00004 0.00000 0.00007 0.00005 2.08930 A14 2.01147 0.00009 0.00000 0.00116 0.00114 2.01261 A15 2.18244 -0.00005 0.00000 -0.00116 -0.00117 2.18127 A16 2.12625 0.00007 0.00000 0.00023 0.00023 2.12649 A17 2.12711 -0.00009 0.00000 -0.00018 -0.00018 2.12693 A18 2.02982 0.00002 0.00000 -0.00005 -0.00006 2.02976 A19 1.95096 0.00077 0.00000 0.00518 0.00518 1.95613 A20 1.91106 -0.00008 0.00000 0.00112 0.00112 1.91218 A21 1.89358 -0.00034 0.00000 -0.00227 -0.00227 1.89131 A22 1.92158 -0.00029 0.00000 -0.00238 -0.00239 1.91919 A23 1.90824 -0.00018 0.00000 -0.00069 -0.00068 1.90756 A24 1.87671 0.00010 0.00000 -0.00120 -0.00121 1.87550 D1 -0.00231 0.00004 0.00000 0.00080 0.00080 -0.00151 D2 3.13519 0.00010 0.00000 0.00200 0.00200 3.13719 D3 -3.13574 -0.00007 0.00000 -0.00929 -0.00929 3.13815 D4 0.00175 -0.00001 0.00000 -0.00809 -0.00809 -0.00634 D5 3.09554 -0.00005 0.00000 0.08301 0.08301 -3.10464 D6 1.03744 0.00011 0.00000 0.08629 0.08629 1.12373 D7 -1.05952 0.00016 0.00000 0.08629 0.08628 -0.97324 D8 -0.05388 0.00006 0.00000 0.09269 0.09270 0.03881 D9 -2.11199 0.00022 0.00000 0.09598 0.09598 -2.01600 D10 2.07424 0.00027 0.00000 0.09598 0.09597 2.17021 D11 -1.17259 0.00001 0.00000 0.05848 0.05848 -1.11411 D12 0.96157 0.00009 0.00000 0.05971 0.05971 1.02129 D13 3.00507 -0.00003 0.00000 0.05760 0.05760 3.06267 D14 0.96157 0.00009 0.00000 0.05971 0.05971 1.02129 D15 3.09573 0.00018 0.00000 0.06094 0.06095 -3.12650 D16 -1.14395 0.00006 0.00000 0.05883 0.05884 -1.08512 D17 3.00507 -0.00003 0.00000 0.05760 0.05760 3.06267 D18 -1.14395 0.00006 0.00000 0.05883 0.05884 -1.08512 D19 0.89955 -0.00006 0.00000 0.05672 0.05672 0.95627 D20 -0.00231 0.00004 0.00000 0.00080 0.00080 -0.00151 D21 3.13519 0.00010 0.00000 0.00200 0.00200 3.13719 D22 -3.13574 -0.00007 0.00000 -0.00929 -0.00929 3.13815 D23 0.00175 -0.00001 0.00000 -0.00809 -0.00809 -0.00634 D24 -1.05952 0.00016 0.00000 0.08629 0.08628 -0.97324 D25 3.09554 -0.00005 0.00000 0.08301 0.08301 -3.10464 D26 1.03744 0.00011 0.00000 0.08629 0.08629 1.12373 D27 2.07424 0.00027 0.00000 0.09598 0.09597 2.17021 D28 -0.05388 0.00006 0.00000 0.09269 0.09270 0.03881 D29 -2.11199 0.00022 0.00000 0.09598 0.09598 -2.01600 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.270571 0.001800 NO RMS Displacement 0.095709 0.001200 NO Predicted change in Energy=-1.010559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029545 1.531831 0.113474 2 1 0 -1.019092 1.749816 0.224912 3 6 0 0.891527 2.012892 0.983254 4 1 0 0.581204 2.623769 1.809357 5 1 0 1.944830 1.813913 0.907549 6 6 0 0.386924 0.671818 -1.072844 7 1 0 1.454122 0.476359 -1.080557 8 1 0 0.146498 1.205501 -1.988807 9 6 0 -0.029545 -1.531831 0.113474 10 1 0 1.019092 -1.749816 0.224912 11 6 0 -0.891527 -2.012892 0.983254 12 1 0 -0.581204 -2.623769 1.809357 13 1 0 -1.944830 -1.813913 0.907549 14 6 0 -0.386924 -0.671818 -1.072844 15 1 0 -1.454122 -0.476359 -1.080557 16 1 0 -0.146498 -1.205501 -1.988807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076836 0.000000 3 C 1.315656 2.072380 0.000000 4 H 2.091094 2.415618 1.073274 0.000000 5 H 2.092473 3.042193 1.074603 1.824446 0.000000 6 C 1.508209 2.196163 2.506121 3.486394 2.766480 7 H 2.137558 3.072903 2.633774 3.704721 2.445897 8 H 2.130670 2.560357 3.168611 4.077561 3.463097 9 C 3.064232 3.429406 3.764300 4.529685 3.965188 10 H 3.429406 4.049891 3.840485 4.672307 3.744749 11 C 3.764300 3.840485 4.402978 4.934572 4.763937 12 H 4.529685 4.672307 4.934572 5.374741 5.185280 13 H 3.965188 3.744749 4.763937 5.185280 5.318890 14 C 2.537099 2.819241 3.615197 4.483888 3.941814 15 H 2.767636 2.617128 3.994717 4.701590 4.555304 16 H 3.455946 3.794189 4.502077 5.442325 4.677541 6 7 8 9 10 6 C 0.000000 7 H 1.084978 0.000000 8 H 1.087018 1.751127 0.000000 9 C 2.537099 2.767636 3.455946 0.000000 10 H 2.819241 2.617128 3.794189 1.076836 0.000000 11 C 3.615197 3.994717 4.502077 1.315656 2.072380 12 H 4.483888 4.701590 5.442325 2.091094 2.415618 13 H 3.941814 4.555304 4.677541 2.092473 3.042193 14 C 1.550549 2.169752 2.155888 1.508209 2.196163 15 H 2.169752 3.060320 2.493102 2.137558 3.072903 16 H 2.155888 2.493102 2.428740 2.130670 2.560357 11 12 13 14 15 11 C 0.000000 12 H 1.073274 0.000000 13 H 1.074603 1.824446 0.000000 14 C 2.506121 3.486394 2.766480 0.000000 15 H 2.633774 3.704721 2.445897 1.084978 0.000000 16 H 3.168611 4.077561 3.463097 1.087018 1.751127 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 0.255435 1.510673 -0.112789 2 1 0 1.326313 1.530130 -0.224227 3 6 0 -0.502219 2.143439 -0.982569 4 1 0 -0.083852 2.686062 -1.808672 5 1 0 -1.574152 2.143523 -0.906863 6 6 0 -0.255435 0.731986 1.073530 7 1 0 -1.340368 0.738109 1.081243 8 1 0 0.079916 1.211738 1.989492 9 6 0 -0.255435 -1.510673 -0.112789 10 1 0 -1.326313 -1.530130 -0.224227 11 6 0 0.502219 -2.143439 -0.982569 12 1 0 0.083852 -2.686062 -1.808672 13 1 0 1.574152 -2.143523 -0.906863 14 6 0 0.255435 -0.731986 1.073530 15 1 0 1.340368 -0.738109 1.081243 16 1 0 -0.079916 -1.211738 1.989492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7639517 2.1797725 1.7806731 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 218.7030243396 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= 6.20D-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\IRC_CHAIR_TS_HF-321G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000261 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -231.691666145 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.000111383 0.000074841 -0.000012331 2 1 0.000009505 -0.000010652 0.000028731 3 6 0.000019026 -0.000022971 0.000019221 4 1 -0.000005136 0.000007186 -0.000000220 5 1 -0.000005261 -0.000014012 0.000005851 6 6 0.000099620 0.000028622 -0.000053344 7 1 -0.000015746 -0.000018300 -0.000018429 8 1 0.000028832 0.000010219 0.000030521 9 6 0.000111383 -0.000074841 -0.000012331 10 1 -0.000009505 0.000010652 0.000028731 11 6 -0.000019026 0.000022971 0.000019221 12 1 0.000005136 -0.000007186 -0.000000220 13 1 0.000005261 0.000014012 0.000005851 14 6 -0.000099620 -0.000028622 -0.000053344 15 1 0.000015746 0.000018300 -0.000018429 16 1 -0.000028832 -0.000010219 0.000030521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111383 RMS 0.000039350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104864 RMS 0.000032298 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.70D-05 DEPred=-1.01D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0777D+00 Trust test= 8.61D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00138 0.00220 0.00360 0.02400 0.02470 Eigenvalues --- 0.03670 0.03733 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05347 0.08709 0.09583 Eigenvalues --- 0.12629 0.12726 0.12927 0.13468 0.14032 Eigenvalues --- 0.14430 0.15733 0.16026 0.19394 0.20087 Eigenvalues --- 0.22865 0.24457 0.29946 0.33092 0.33174 Eigenvalues --- 0.36371 0.36390 0.37282 0.37541 0.38743 Eigenvalues --- 0.38792 0.39408 0.39455 0.39944 0.39952 Eigenvalues --- 0.74236 0.74310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.24869358D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90395 0.09605 Iteration 1 RMS(Cart)= 0.00924284 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00004578 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 6.08D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03493 -0.00001 0.00010 -0.00012 -0.00002 2.03491 R2 2.48623 0.00001 0.00003 -0.00003 0.00000 2.48623 R3 2.85010 0.00007 -0.00006 0.00024 0.00018 2.85028 R4 2.02819 0.00001 0.00001 0.00001 0.00002 2.02822 R5 2.03071 0.00000 0.00006 -0.00009 -0.00003 2.03068 R6 2.05031 -0.00001 -0.00002 -0.00006 -0.00007 2.05024 R7 2.05417 -0.00003 -0.00005 -0.00008 -0.00012 2.05404 R8 2.93011 0.00006 0.00035 0.00025 0.00060 2.93071 R9 2.03493 -0.00001 0.00010 -0.00012 -0.00002 2.03491 R10 2.48623 0.00001 0.00003 -0.00003 0.00000 2.48623 R11 2.85010 0.00007 -0.00006 0.00024 0.00018 2.85028 R12 2.02819 0.00001 0.00001 0.00001 0.00002 2.02822 R13 2.03071 0.00000 0.00006 -0.00009 -0.00003 2.03068 R14 2.05031 -0.00001 -0.00002 -0.00006 -0.00007 2.05024 R15 2.05417 -0.00003 -0.00005 -0.00008 -0.00012 2.05404 A1 2.08930 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A2 2.01261 0.00003 -0.00011 0.00017 0.00006 2.01267 A3 2.18127 -0.00002 0.00011 -0.00014 -0.00002 2.18125 A4 2.12649 0.00000 -0.00002 0.00002 0.00000 2.12648 A5 2.12693 0.00000 0.00002 -0.00006 -0.00004 2.12689 A6 2.02976 0.00001 0.00001 0.00004 0.00005 2.02981 A7 1.91919 0.00007 0.00023 0.00017 0.00040 1.91959 A8 1.90756 0.00000 0.00007 -0.00012 -0.00005 1.90750 A9 1.95613 -0.00010 -0.00050 -0.00018 -0.00068 1.95545 A10 1.87550 -0.00002 0.00012 -0.00005 0.00006 1.87556 A11 1.91218 -0.00001 -0.00011 -0.00007 -0.00018 1.91200 A12 1.89131 0.00007 0.00022 0.00026 0.00048 1.89180 A13 2.08930 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A14 2.01261 0.00003 -0.00011 0.00017 0.00006 2.01267 A15 2.18127 -0.00002 0.00011 -0.00014 -0.00002 2.18125 A16 2.12649 0.00000 -0.00002 0.00002 0.00000 2.12648 A17 2.12693 0.00000 0.00002 -0.00006 -0.00004 2.12689 A18 2.02976 0.00001 0.00001 0.00004 0.00005 2.02981 A19 1.95613 -0.00010 -0.00050 -0.00018 -0.00068 1.95545 A20 1.91218 -0.00001 -0.00011 -0.00007 -0.00018 1.91200 A21 1.89131 0.00007 0.00022 0.00026 0.00048 1.89180 A22 1.91919 0.00007 0.00023 0.00017 0.00040 1.91959 A23 1.90756 0.00000 0.00007 -0.00012 -0.00005 1.90750 A24 1.87550 -0.00002 0.00012 -0.00005 0.00006 1.87556 D1 -0.00151 -0.00002 -0.00008 -0.00038 -0.00046 -0.00197 D2 3.13719 -0.00002 -0.00019 -0.00039 -0.00058 3.13661 D3 3.13815 0.00001 0.00089 -0.00005 0.00084 3.13899 D4 -0.00634 0.00000 0.00078 -0.00006 0.00072 -0.00562 D5 -3.10464 0.00002 -0.00797 0.00097 -0.00700 -3.11164 D6 1.12373 0.00000 -0.00829 0.00101 -0.00728 1.11645 D7 -0.97324 -0.00002 -0.00829 0.00087 -0.00741 -0.98065 D8 0.03881 -0.00001 -0.00890 0.00065 -0.00825 0.03056 D9 -2.01600 -0.00002 -0.00922 0.00069 -0.00853 -2.02453 D10 2.17021 -0.00004 -0.00922 0.00056 -0.00866 2.16155 D11 -1.11411 -0.00003 -0.00562 -0.00151 -0.00712 -1.12123 D12 1.02129 -0.00002 -0.00574 -0.00146 -0.00720 1.01409 D13 3.06267 -0.00001 -0.00553 -0.00142 -0.00695 3.05572 D14 1.02129 -0.00002 -0.00574 -0.00146 -0.00720 1.01409 D15 -3.12650 -0.00001 -0.00585 -0.00142 -0.00728 -3.13378 D16 -1.08512 0.00000 -0.00565 -0.00138 -0.00703 -1.09214 D17 3.06267 -0.00001 -0.00553 -0.00142 -0.00695 3.05572 D18 -1.08512 0.00000 -0.00565 -0.00138 -0.00703 -1.09214 D19 0.95627 0.00001 -0.00545 -0.00133 -0.00678 0.94949 D20 -0.00151 -0.00002 -0.00008 -0.00038 -0.00046 -0.00197 D21 3.13719 -0.00002 -0.00019 -0.00039 -0.00058 3.13661 D22 3.13815 0.00001 0.00089 -0.00005 0.00084 3.13899 D23 -0.00634 0.00000 0.00078 -0.00006 0.00072 -0.00562 D24 -0.97324 -0.00002 -0.00829 0.00087 -0.00741 -0.98065 D25 -3.10464 0.00002 -0.00797 0.00097 -0.00700 -3.11164 D26 1.12373 0.00000 -0.00829 0.00101 -0.00728 1.11645 D27 2.17021 -0.00004 -0.00922 0.00056 -0.00866 2.16155 D28 0.03881 -0.00001 -0.00890 0.00065 -0.00825 0.03056 D29 -2.01600 -0.00002 -0.00922 0.00069 -0.00853 -2.02453 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.025173 0.001800 NO RMS Displacement 0.009253 0.001200 NO Predicted change in Energy=-1.047247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027215 1.533379 0.109692 2 1 0 -1.020728 1.758389 0.213321 3 6 0 0.885632 2.007120 0.986983 4 1 0 0.573080 2.619132 1.811419 5 1 0 1.938021 1.800592 0.919446 6 6 0 0.387845 0.671471 -1.074388 7 1 0 1.454743 0.474478 -1.078382 8 1 0 0.151107 1.204260 -1.991752 9 6 0 -0.027215 -1.533379 0.109692 10 1 0 1.020728 -1.758389 0.213321 11 6 0 -0.885632 -2.007120 0.986983 12 1 0 -0.573080 -2.619132 1.811419 13 1 0 -1.938021 -1.800592 0.919446 14 6 0 -0.387845 -0.671471 -1.074388 15 1 0 -1.454743 -0.474478 -1.078382 16 1 0 -0.151107 -1.204260 -1.991752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315655 2.072348 0.000000 4 H 2.091101 2.415578 1.073286 0.000000 5 H 2.092435 3.042136 1.074587 1.824469 0.000000 6 C 1.508305 2.196284 2.506192 3.486485 2.766466 7 H 2.137902 3.073252 2.634124 3.705107 2.446110 8 H 2.130666 2.557851 3.171273 4.079710 3.467528 9 C 3.067240 3.439992 3.760061 4.527646 3.953886 10 H 3.439992 4.066359 3.846539 4.681560 3.742511 11 C 3.760061 3.846539 4.387652 4.920340 4.740912 12 H 4.527646 4.681560 4.920340 5.362192 5.160931 13 H 3.953886 3.742511 4.740912 5.160931 5.290768 14 C 2.536865 2.821871 3.611903 4.480996 3.936512 15 H 2.763912 2.615829 3.987658 4.693979 4.547319 16 H 3.455797 3.794190 4.501183 5.441221 4.676395 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 H 1.086952 1.751083 0.000000 9 C 2.536865 2.763912 3.455797 0.000000 10 H 2.821871 2.615829 3.794190 1.076826 0.000000 11 C 3.611903 3.987658 4.501183 1.315655 2.072348 12 H 4.480996 4.693979 5.441221 2.091101 2.415578 13 H 3.936512 4.547319 4.676395 2.092435 3.042136 14 C 1.550867 2.169872 2.156477 1.508305 2.196284 15 H 2.169872 3.060331 2.496229 2.137902 3.073252 16 H 2.156477 2.496229 2.427406 2.130666 2.557851 11 12 13 14 15 11 C 0.000000 12 H 1.073286 0.000000 13 H 1.074587 1.824469 0.000000 14 C 2.506192 3.486485 2.766466 0.000000 15 H 2.634124 3.705107 2.446110 1.084940 0.000000 16 H 3.171273 4.079710 3.467528 1.086952 1.751083 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 0.256928 1.511945 -0.109354 2 1 0 1.328409 1.539203 -0.212983 3 6 0 -0.499029 2.136315 -0.986645 4 1 0 -0.078650 2.679942 -1.811081 5 1 0 -1.571460 2.128044 -0.919109 6 6 0 -0.256928 0.731632 1.074726 7 1 0 -1.341854 0.735414 1.078720 8 1 0 0.074289 1.211427 1.992090 9 6 0 -0.256928 -1.511945 -0.109354 10 1 0 -1.328409 -1.539203 -0.212983 11 6 0 0.499029 -2.136315 -0.986645 12 1 0 0.078650 -2.679942 -1.811081 13 1 0 1.571460 -2.128044 -0.919109 14 6 0 0.256928 -0.731632 1.074726 15 1 0 1.341854 -0.735414 1.078720 16 1 0 -0.074289 -1.211427 1.992090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7410807 2.1877545 1.7844323 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 218.7427042752 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= 6.21D-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\IRC_CHAIR_TS_HF-321G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -231.691666990 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000008828 -0.000007745 0.000001803 2 1 -0.000001481 -0.000000666 -0.000000548 3 6 -0.000000914 0.000004182 -0.000002417 4 1 0.000000378 -0.000000393 -0.000000186 5 1 0.000000986 0.000000951 -0.000000221 6 6 -0.000009319 -0.000004510 0.000003121 7 1 0.000001449 -0.000000725 0.000000358 8 1 -0.000002772 -0.000000215 -0.000001910 9 6 -0.000008828 0.000007745 0.000001803 10 1 0.000001481 0.000000666 -0.000000548 11 6 0.000000914 -0.000004182 -0.000002417 12 1 -0.000000378 0.000000393 -0.000000186 13 1 -0.000000986 -0.000000951 -0.000000221 14 6 0.000009319 0.000004510 0.000003121 15 1 -0.000001449 0.000000725 0.000000358 16 1 0.000002772 0.000000215 -0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009319 RMS 0.000003545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009320 RMS 0.000003039 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.45D-07 DEPred=-1.05D-06 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 8.4853D-01 1.0394D-01 Trust test= 8.07D-01 RLast= 3.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00220 0.00361 0.02400 0.02469 Eigenvalues --- 0.03670 0.03732 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05347 0.08710 0.09583 Eigenvalues --- 0.12629 0.12726 0.12927 0.13471 0.14032 Eigenvalues --- 0.14424 0.15733 0.16020 0.19394 0.20077 Eigenvalues --- 0.22880 0.24457 0.29914 0.33092 0.33181 Eigenvalues --- 0.36371 0.36389 0.37282 0.37541 0.38746 Eigenvalues --- 0.38792 0.39413 0.39455 0.39944 0.39952 Eigenvalues --- 0.74236 0.74315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.27367423D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90934 0.09937 -0.00871 Iteration 1 RMS(Cart)= 0.00171844 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.43D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R2 2.48623 0.00000 0.00000 0.00001 0.00000 2.48623 R3 2.85028 -0.00001 -0.00001 0.00001 0.00000 2.85028 R4 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R6 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R7 2.05404 0.00000 0.00002 0.00000 0.00001 2.05406 R8 2.93071 -0.00001 -0.00009 -0.00001 -0.00010 2.93062 R9 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R10 2.48623 0.00000 0.00000 0.00001 0.00000 2.48623 R11 2.85028 -0.00001 -0.00001 0.00001 0.00000 2.85028 R12 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R14 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R15 2.05404 0.00000 0.00002 0.00000 0.00001 2.05406 A1 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A2 2.01267 0.00000 0.00000 0.00000 0.00000 2.01268 A3 2.18125 0.00000 -0.00001 0.00000 -0.00001 2.18124 A4 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A5 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91959 -0.00001 -0.00006 0.00002 -0.00004 1.91955 A8 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A9 1.95545 0.00001 0.00011 -0.00004 0.00007 1.95552 A10 1.87556 0.00000 -0.00002 0.00001 -0.00001 1.87555 A11 1.91200 0.00000 0.00003 -0.00001 0.00002 1.91201 A12 1.89180 -0.00001 -0.00006 0.00002 -0.00004 1.89176 A13 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A14 2.01267 0.00000 0.00000 0.00000 0.00000 2.01268 A15 2.18125 0.00000 -0.00001 0.00000 -0.00001 2.18124 A16 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A17 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95545 0.00001 0.00011 -0.00004 0.00007 1.95552 A20 1.91200 0.00000 0.00003 -0.00001 0.00002 1.91201 A21 1.89180 -0.00001 -0.00006 0.00002 -0.00004 1.89176 A22 1.91959 -0.00001 -0.00006 0.00002 -0.00004 1.91955 A23 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A24 1.87556 0.00000 -0.00002 0.00001 -0.00001 1.87555 D1 -0.00197 0.00000 0.00005 -0.00003 0.00002 -0.00195 D2 3.13661 0.00000 0.00007 -0.00004 0.00003 3.13664 D3 3.13899 0.00000 -0.00016 0.00002 -0.00014 3.13885 D4 -0.00562 0.00000 -0.00014 0.00001 -0.00013 -0.00574 D5 -3.11164 0.00000 0.00136 0.00011 0.00147 -3.11017 D6 1.11645 0.00000 0.00141 0.00009 0.00150 1.11795 D7 -0.98065 0.00000 0.00142 0.00008 0.00150 -0.97915 D8 0.03056 0.00000 0.00156 0.00006 0.00161 0.03218 D9 -2.02453 0.00000 0.00161 0.00004 0.00165 -2.02288 D10 2.16155 0.00000 0.00162 0.00003 0.00165 2.16321 D11 -1.12123 0.00000 0.00115 0.00015 0.00130 -1.11993 D12 1.01409 0.00000 0.00117 0.00014 0.00131 1.01540 D13 3.05572 0.00000 0.00113 0.00015 0.00129 3.05701 D14 1.01409 0.00000 0.00117 0.00014 0.00131 1.01540 D15 -3.13378 0.00000 0.00119 0.00013 0.00132 -3.13246 D16 -1.09214 0.00000 0.00115 0.00014 0.00129 -1.09085 D17 3.05572 0.00000 0.00113 0.00015 0.00129 3.05701 D18 -1.09214 0.00000 0.00115 0.00014 0.00129 -1.09085 D19 0.94949 0.00000 0.00111 0.00016 0.00127 0.95076 D20 -0.00197 0.00000 0.00005 -0.00003 0.00002 -0.00195 D21 3.13661 0.00000 0.00007 -0.00004 0.00003 3.13664 D22 3.13899 0.00000 -0.00016 0.00002 -0.00014 3.13885 D23 -0.00562 0.00000 -0.00014 0.00001 -0.00013 -0.00574 D24 -0.98065 0.00000 0.00142 0.00008 0.00150 -0.97915 D25 -3.11164 0.00000 0.00136 0.00011 0.00147 -3.11017 D26 1.11645 0.00000 0.00141 0.00009 0.00150 1.11795 D27 2.16155 0.00000 0.00162 0.00003 0.00165 2.16321 D28 0.03056 0.00000 0.00156 0.00006 0.00161 0.03218 D29 -2.02453 0.00000 0.00161 0.00004 0.00165 -2.02288 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004642 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-3.263267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027633 1.533046 0.110389 2 1 0 -1.020459 1.756660 0.215526 3 6 0 0.886713 2.008142 0.986299 4 1 0 0.574555 2.619899 1.811073 5 1 0 1.939286 1.803049 0.917235 6 6 0 0.387699 0.671526 -1.074144 7 1 0 1.454642 0.474762 -1.078813 8 1 0 0.150325 1.204530 -1.991227 9 6 0 -0.027633 -1.533046 0.110389 10 1 0 1.020459 -1.756660 0.215526 11 6 0 -0.886713 -2.008142 0.986299 12 1 0 -0.574555 -2.619899 1.811073 13 1 0 -1.939286 -1.803049 0.917235 14 6 0 -0.387699 -0.671526 -1.074144 15 1 0 -1.454642 -0.474762 -1.078813 16 1 0 -0.150325 -1.204530 -1.991227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315657 2.072352 0.000000 4 H 2.091100 2.415579 1.073285 0.000000 5 H 2.092444 3.042144 1.074590 1.824467 0.000000 6 C 1.508304 2.196287 2.506189 3.486480 2.766470 7 H 2.137878 3.073223 2.634101 3.705078 2.446106 8 H 2.130672 2.558387 3.170761 4.079304 3.466664 9 C 3.066591 3.437867 3.760753 4.527904 3.955920 10 H 3.437867 4.063099 3.845220 4.679623 3.742748 11 C 3.760753 3.845220 4.390396 4.922836 4.745125 12 H 4.527904 4.679623 4.922836 5.364320 5.165347 13 H 3.955920 3.742748 4.745125 5.165347 5.295967 14 C 2.536880 2.821298 3.612502 4.481505 3.937508 15 H 2.764531 2.615927 3.988915 4.695317 4.548777 16 H 3.455833 3.794145 4.501374 5.441432 4.676661 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086960 1.751086 0.000000 9 C 2.536880 2.764531 3.455833 0.000000 10 H 2.821298 2.615927 3.794145 1.076826 0.000000 11 C 3.612502 3.988915 4.501374 1.315657 2.072352 12 H 4.481505 4.695317 5.441432 2.091100 2.415579 13 H 3.937508 4.548777 4.676661 2.092444 3.042144 14 C 1.550817 2.169843 2.156409 1.508304 2.196287 15 H 2.169843 3.060315 2.495684 2.137878 3.073223 16 H 2.156409 2.495684 2.427747 2.130672 2.558387 11 12 13 14 15 11 C 0.000000 12 H 1.073285 0.000000 13 H 1.074590 1.824467 0.000000 14 C 2.506189 3.486480 2.766470 0.000000 15 H 2.634101 3.705078 2.446106 1.084944 0.000000 16 H 3.170761 4.079304 3.466664 1.086960 1.751086 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 0.256671 1.511660 -0.109995 2 1 0 1.328044 1.537365 -0.215132 3 6 0 -0.499599 2.137591 -0.985906 4 1 0 -0.079577 2.680979 -1.810679 5 1 0 -1.571946 2.130915 -0.916841 6 6 0 -0.256671 0.731695 1.074538 7 1 0 -1.341597 0.735865 1.079207 8 1 0 0.075279 1.211537 1.991621 9 6 0 -0.256671 -1.511660 -0.109995 10 1 0 -1.328044 -1.537365 -0.215132 11 6 0 0.499599 -2.137591 -0.985906 12 1 0 0.079577 -2.680979 -1.810679 13 1 0 1.571946 -2.130915 -0.916841 14 6 0 0.256671 -0.731695 1.074538 15 1 0 1.341597 -0.735865 1.079207 16 1 0 -0.075279 -1.211537 1.991621 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450964 2.1863695 1.7837843 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 218.7359275569 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= 6.21D-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\IRC_CHAIR_TS_HF-321G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -231.691667023 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000000875 0.000000471 -0.000000005 2 1 0.000000177 0.000000044 0.000000108 3 6 0.000000116 -0.000000353 0.000000234 4 1 -0.000000026 0.000000041 0.000000006 5 1 -0.000000062 -0.000000067 0.000000009 6 6 0.000000585 0.000000260 -0.000000549 7 1 -0.000000086 0.000000000 0.000000009 8 1 0.000000223 -0.000000040 0.000000188 9 6 0.000000875 -0.000000471 -0.000000005 10 1 -0.000000177 -0.000000044 0.000000108 11 6 -0.000000116 0.000000353 0.000000234 12 1 0.000000026 -0.000000041 0.000000006 13 1 0.000000062 0.000000067 0.000000009 14 6 -0.000000585 -0.000000260 -0.000000549 15 1 0.000000086 0.000000000 0.000000009 16 1 -0.000000223 0.000000040 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001037 RMS 0.000000280 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.33D-08 DEPred=-3.26D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.69D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00161 0.00220 0.00362 0.02400 0.02463 Eigenvalues --- 0.03670 0.03730 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05272 0.05349 0.08710 0.09583 Eigenvalues --- 0.12629 0.12724 0.12927 0.13463 0.14032 Eigenvalues --- 0.14401 0.15733 0.15999 0.19394 0.20063 Eigenvalues --- 0.22810 0.24457 0.29898 0.33092 0.33222 Eigenvalues --- 0.36371 0.36387 0.37282 0.37541 0.38764 Eigenvalues --- 0.38792 0.39450 0.39455 0.39944 0.39955 Eigenvalues --- 0.74236 0.74361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.02587198D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.97174 0.03079 -0.00299 0.00046 Iteration 1 RMS(Cart)= 0.00011483 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.22D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R8 2.93062 0.00000 0.00001 0.00000 0.00001 2.93062 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 A1 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A2 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A3 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A4 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A5 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A6 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A8 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A9 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95551 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A12 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A13 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A14 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A15 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95551 A20 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A21 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A22 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A23 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A24 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D2 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D3 3.13885 0.00000 0.00001 0.00000 0.00001 3.13886 D4 -0.00574 0.00000 0.00001 0.00000 0.00001 -0.00573 D5 -3.11017 0.00000 -0.00010 0.00000 -0.00010 -3.11027 D6 1.11795 0.00000 -0.00010 0.00000 -0.00010 1.11785 D7 -0.97915 0.00000 -0.00010 0.00000 -0.00010 -0.97925 D8 0.03218 0.00000 -0.00011 0.00000 -0.00011 0.03207 D9 -2.02288 0.00000 -0.00011 0.00000 -0.00011 -2.02300 D10 2.16321 0.00000 -0.00011 0.00000 -0.00011 2.16309 D11 -1.11993 0.00000 -0.00008 0.00000 -0.00008 -1.12001 D12 1.01540 0.00000 -0.00008 0.00000 -0.00008 1.01532 D13 3.05701 0.00000 -0.00008 0.00000 -0.00008 3.05693 D14 1.01540 0.00000 -0.00008 0.00000 -0.00008 1.01532 D15 -3.13246 0.00000 -0.00008 0.00000 -0.00008 -3.13254 D16 -1.09085 0.00000 -0.00008 0.00000 -0.00008 -1.09093 D17 3.05701 0.00000 -0.00008 0.00000 -0.00008 3.05693 D18 -1.09085 0.00000 -0.00008 0.00000 -0.00008 -1.09093 D19 0.95076 0.00000 -0.00008 0.00000 -0.00008 0.95068 D20 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D21 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D22 3.13885 0.00000 0.00001 0.00000 0.00001 3.13886 D23 -0.00574 0.00000 0.00001 0.00000 0.00001 -0.00573 D24 -0.97915 0.00000 -0.00010 0.00000 -0.00010 -0.97925 D25 -3.11017 0.00000 -0.00010 0.00000 -0.00010 -3.11027 D26 1.11795 0.00000 -0.00010 0.00000 -0.00010 1.11785 D27 2.16321 0.00000 -0.00011 0.00000 -0.00011 2.16309 D28 0.03218 0.00000 -0.00011 0.00000 -0.00011 0.03207 D29 -2.02288 0.00000 -0.00011 0.00000 -0.00011 -2.02300 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.542587D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7062 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3181 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9757 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8383 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9824 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.292 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.043 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4612 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5504 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.3896 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7062 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3181 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9757 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8383 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.043 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5504 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.3896 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9824 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.292 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4612 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1118 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7162 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.843 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.329 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -178.1998 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 64.0538 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.1009 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 1.8436 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -115.9028 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9426 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1672 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.1781 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 175.1537 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.1781 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -179.4766 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.501 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 175.1537 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.501 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 54.4745 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1118 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7162 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.843 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.329 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.1009 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -178.1998 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 64.0538 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9426 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 1.8436 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -115.9028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027633 1.533046 0.110389 2 1 0 -1.020459 1.756660 0.215526 3 6 0 0.886713 2.008142 0.986299 4 1 0 0.574555 2.619899 1.811073 5 1 0 1.939286 1.803049 0.917235 6 6 0 0.387699 0.671526 -1.074144 7 1 0 1.454642 0.474762 -1.078813 8 1 0 0.150325 1.204530 -1.991227 9 6 0 -0.027633 -1.533046 0.110389 10 1 0 1.020459 -1.756660 0.215526 11 6 0 -0.886713 -2.008142 0.986299 12 1 0 -0.574555 -2.619899 1.811073 13 1 0 -1.939286 -1.803049 0.917235 14 6 0 -0.387699 -0.671526 -1.074144 15 1 0 -1.454642 -0.474762 -1.078813 16 1 0 -0.150325 -1.204530 -1.991227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315657 2.072352 0.000000 4 H 2.091100 2.415579 1.073285 0.000000 5 H 2.092444 3.042144 1.074590 1.824467 0.000000 6 C 1.508304 2.196287 2.506189 3.486480 2.766470 7 H 2.137878 3.073223 2.634101 3.705078 2.446106 8 H 2.130672 2.558387 3.170761 4.079304 3.466664 9 C 3.066591 3.437867 3.760753 4.527904 3.955920 10 H 3.437867 4.063099 3.845220 4.679623 3.742748 11 C 3.760753 3.845220 4.390396 4.922836 4.745125 12 H 4.527904 4.679623 4.922836 5.364320 5.165347 13 H 3.955920 3.742748 4.745125 5.165347 5.295967 14 C 2.536880 2.821298 3.612502 4.481505 3.937508 15 H 2.764531 2.615927 3.988915 4.695317 4.548777 16 H 3.455833 3.794145 4.501374 5.441432 4.676661 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086960 1.751086 0.000000 9 C 2.536880 2.764531 3.455833 0.000000 10 H 2.821298 2.615927 3.794145 1.076826 0.000000 11 C 3.612502 3.988915 4.501374 1.315657 2.072352 12 H 4.481505 4.695317 5.441432 2.091100 2.415579 13 H 3.937508 4.548777 4.676661 2.092444 3.042144 14 C 1.550817 2.169843 2.156409 1.508304 2.196287 15 H 2.169843 3.060315 2.495684 2.137878 3.073223 16 H 2.156409 2.495684 2.427747 2.130672 2.558387 11 12 13 14 15 11 C 0.000000 12 H 1.073285 0.000000 13 H 1.074590 1.824467 0.000000 14 C 2.506189 3.486480 2.766470 0.000000 15 H 2.634101 3.705078 2.446106 1.084944 0.000000 16 H 3.170761 4.079304 3.466664 1.086960 1.751086 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 0.256671 1.511660 -0.109995 2 1 0 1.328044 1.537365 -0.215132 3 6 0 -0.499599 2.137591 -0.985906 4 1 0 -0.079577 2.680979 -1.810679 5 1 0 -1.571946 2.130915 -0.916841 6 6 0 -0.256671 0.731695 1.074538 7 1 0 -1.341597 0.735865 1.079207 8 1 0 0.075279 1.211537 1.991621 9 6 0 -0.256671 -1.511660 -0.109995 10 1 0 -1.328044 -1.537365 -0.215132 11 6 0 0.499599 -2.137591 -0.985906 12 1 0 0.079577 -2.680979 -1.810679 13 1 0 1.571946 -2.130915 -0.916841 14 6 0 0.256671 -0.731695 1.074538 15 1 0 1.341597 -0.735865 1.079207 16 1 0 -0.075279 -1.211537 1.991621 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450964 2.1863695 1.7837843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35709 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62136 1.62820 1.65841 Alpha virt. eigenvalues -- 1.72969 1.76958 1.97846 2.18684 2.25557 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266734 0.398151 0.549013 -0.051146 -0.055068 0.267077 2 H 0.398151 0.461020 -0.040204 -0.002165 0.002328 -0.041263 3 C 0.549013 -0.040204 5.187656 0.396373 0.399978 -0.078346 4 H -0.051146 -0.002165 0.396373 0.467186 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472002 -0.001964 6 C 0.267077 -0.041263 -0.078346 0.002631 -0.001964 5.458636 7 H -0.050529 0.002267 0.001954 0.000056 0.002358 0.391221 8 H -0.048816 -0.000154 0.000532 -0.000064 0.000080 0.387701 9 C 0.001764 0.000186 0.000695 0.000006 0.000027 -0.090294 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000695 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090294 -0.000404 0.000848 -0.000071 0.000001 0.248421 15 H -0.001257 0.001946 0.000080 0.000001 0.000004 -0.041199 16 H 0.003922 -0.000024 -0.000049 0.000001 0.000000 -0.045025 7 8 9 10 11 12 1 C -0.050529 -0.048816 0.001764 0.000186 0.000695 0.000006 2 H 0.002267 -0.000154 0.000186 0.000019 0.000060 0.000001 3 C 0.001954 0.000532 0.000695 0.000060 -0.000064 0.000004 4 H 0.000056 -0.000064 0.000006 0.000001 0.000004 0.000000 5 H 0.002358 0.000080 0.000027 0.000028 0.000000 0.000000 6 C 0.391221 0.387701 -0.090294 -0.000404 0.000848 -0.000071 7 H 0.501010 -0.023223 -0.001257 0.001946 0.000080 0.000001 8 H -0.023223 0.503812 0.003922 -0.000024 -0.000049 0.000001 9 C -0.001257 0.003922 5.266734 0.398151 0.549013 -0.051146 10 H 0.001946 -0.000024 0.398151 0.461020 -0.040204 -0.002165 11 C 0.000080 -0.000049 0.549013 -0.040204 5.187656 0.396373 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396373 0.467186 13 H 0.000004 0.000000 -0.055068 0.002328 0.399978 -0.021818 14 C -0.041199 -0.045025 0.267077 -0.041263 -0.078346 0.002631 15 H 0.002908 -0.001294 -0.050529 0.002267 0.001954 0.000056 16 H -0.001294 -0.001408 -0.048816 -0.000154 0.000532 -0.000064 13 14 15 16 1 C 0.000027 -0.090294 -0.001257 0.003922 2 H 0.000028 -0.000404 0.001946 -0.000024 3 C 0.000000 0.000848 0.000080 -0.000049 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000004 0.000000 6 C 0.000001 0.248421 -0.041199 -0.045025 7 H 0.000004 -0.041199 0.002908 -0.001294 8 H 0.000000 -0.045025 -0.001294 -0.001408 9 C -0.055068 0.267077 -0.050529 -0.048816 10 H 0.002328 -0.041263 0.002267 -0.000154 11 C 0.399978 -0.078346 0.001954 0.000532 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472002 -0.001964 0.002358 0.000080 14 C -0.001964 5.458636 0.391221 0.387701 15 H 0.002358 0.391221 0.501010 -0.023223 16 H 0.000080 0.387701 -0.023223 0.503812 Mulliken charges: 1 1 C -0.190463 2 H 0.218209 3 C -0.418533 4 H 0.209005 5 H 0.202044 6 C -0.457969 7 H 0.213697 8 H 0.224011 9 C -0.190463 10 H 0.218209 11 C -0.418533 12 H 0.209005 13 H 0.202044 14 C -0.457969 15 H 0.213697 16 H 0.224011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027745 3 C -0.007484 6 C -0.020261 9 C 0.027745 11 C -0.007484 14 C -0.020261 Electronic spatial extent (au): = 735.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3020 YY= -41.8001 ZZ= -38.3911 XY= 0.1586 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9690 ZZ= 0.4400 XY= 0.1586 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2397 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1578 XYZ= 0.7345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9665 YYYY= -702.9046 ZZZZ= -250.2803 XXXY= 34.7347 XXXZ= 0.0000 YYYX= 40.9911 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1894 XXZZ= -62.3046 YYZZ= -134.0368 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5310 N-N= 2.187359275569D+02 E-N=-9.757228570886D+02 KE= 2.312792854759D+02 Symmetry A KE= 1.166988743679D+02 Symmetry B KE= 1.145804111080D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RHF|3-21G|C6H10|HW2413|26-Nov-2015 |0||# opt=calcfc rhf/3-21g geom=connectivity||Title Card Required||0,1 |C,0.0276328847,1.5330464528,0.1103885664|H,-1.020459461,1.7566602579, 0.2155259579|C,0.8867128475,2.0081418398,0.9862994286|H,0.5745550107,2 .6198988807,1.8110726286|H,1.9392862591,1.8030486093,0.9172350337|C,0. 3876993261,0.6715261819,-1.0741436027|H,1.4546416521,0.4747619925,-1.0 788129852|H,0.1503251494,1.2045296071,-1.9912270273|C,-0.0276328847,-1 .5330464528,0.1103885664|H,1.020459461,-1.7566602579,0.2155259579|C,-0 .8867128475,-2.0081418398,0.9862994286|H,-0.5745550107,-2.6198988807,1 .8110726286|H,-1.9392862591,-1.8030486093,0.9172350337|C,-0.3876993261 ,-0.6715261819,-1.0741436027|H,-1.4546416521,-0.4747619925,-1.07881298 52|H,-0.1503251494,-1.2045296071,-1.9912270273||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.691667|RMSD=8.892e-009|RMSF=2.917e-007|Dipole=0., 0.,-0.1496916|Quadrupole=1.6972765,-2.0243722,0.3270956,-0.8535112,0., 0.|PG=C02 [X(C6H10)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 15:57:07 2015.