Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6728. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ first approach\chair opt+freq 1st try.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 -0.80537 1.02696 0.25262 H -0.80537 2.1026 0.25262 C 0.42238 0.37834 0.25262 H 0.48371 -0.69389 0.25262 H 1.34402 0.92629 0.25262 C -2.03312 0.37834 0.25262 H -2.95476 0.92629 0.25262 H -2.09445 -0.69389 0.25262 C -0.63073 -0.17136 -1.94962 H -0.59734 -1.24552 -1.99509 C -1.8773 0.43652 -1.88168 H -1.97185 1.50529 -1.83433 H -2.78094 -0.14058 -1.87443 C 0.57557 0.51621 -1.96271 H 1.51323 -0.00108 -2.01629 H 0.60355 1.58895 -1.91941 Add virtual bond connecting atoms C11 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2249 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.1408 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 91.83 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 93.3211 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 84.7876 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 85.5808 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 92.79 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 91.7931 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 95.8672 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 88.6639 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 85.2556 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.1212 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 84.2673 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 94.5926 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 91.3489 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -85.0092 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 94.9908 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 90.5729 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -89.4271 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -57.547 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -178.7148 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 63.5995 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 63.7743 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -57.3935 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -175.0791 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -178.9343 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 59.8979 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -57.7878 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.1109 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -67.0416 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 175.2636 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 175.4238 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 54.2713 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -63.4235 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.9686 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 171.879 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 54.1842 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 88.0137 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -91.9863 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -180.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.8896 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 88.1104 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805369 1.026957 0.252617 2 1 0 -0.805369 2.102600 0.252617 3 6 0 0.422380 0.378342 0.252617 4 1 0 0.483714 -0.693888 0.252617 5 1 0 1.344020 0.926290 0.252617 6 6 0 -2.033118 0.378342 0.252617 7 1 0 -2.954758 0.926290 0.252617 8 1 0 -2.094452 -0.693888 0.252617 9 6 0 -0.630729 -0.171357 -1.949617 10 1 0 -0.597336 -1.245519 -1.995087 11 6 0 -1.877298 0.436524 -1.881683 12 1 0 -1.971853 1.505288 -1.834333 13 1 0 -2.780939 -0.140577 -1.874434 14 6 0 0.575569 0.516207 -1.962712 15 1 0 1.513232 -0.001079 -2.016288 16 1 0 0.603551 1.588952 -1.919409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.150126 3.079299 1.073983 0.000000 5 H 2.151745 2.450220 1.072225 1.834422 0.000000 6 C 1.388549 2.116703 2.455498 2.735712 3.421302 7 H 2.151745 2.450220 3.421302 3.801061 4.298778 8 H 2.150126 3.079299 2.735712 2.578166 3.801061 9 C 2.513223 3.170365 2.502207 2.522866 3.155042 10 H 3.203062 4.037989 2.954475 2.554436 3.679374 11 C 2.460260 2.912057 3.138015 3.377491 3.895125 12 H 2.438205 2.464310 3.370121 3.901479 3.960506 13 H 3.128955 3.668660 3.880061 3.935538 4.762126 14 C 2.659988 3.054720 2.224895 2.525955 2.380413 15 H 3.403043 3.866434 2.545948 2.586083 2.456945 16 H 2.649262 2.639429 2.493210 3.153318 2.388538 6 7 8 9 10 6 C 0.000000 7 H 1.072225 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.668089 3.384638 2.695433 0.000000 10 H 3.122591 3.914891 2.756416 1.075643 0.000000 11 C 2.140772 2.440498 2.424918 1.388549 2.116703 12 H 2.372577 2.378382 3.034265 2.150126 3.079299 13 H 2.313625 2.385952 2.302556 2.151745 2.450220 14 C 3.425192 4.187966 3.674374 1.388549 2.116703 15 H 4.227114 5.096164 4.317789 2.151745 2.450220 16 H 3.624265 4.221182 4.148286 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 H 1.072225 1.834422 0.000000 14 C 2.455498 2.735712 3.421302 0.000000 15 H 3.421302 3.801061 4.298778 1.072225 0.000000 16 H 2.735712 2.578166 3.801061 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672814 0.979917 -0.380129 2 1 0 -0.756956 1.170834 -1.435344 3 6 0 0.429354 1.497974 0.286887 4 1 0 0.565755 1.339294 1.340289 5 1 0 1.175774 2.070542 -0.227594 6 6 0 -1.673508 0.231614 0.225449 7 1 0 -2.505653 -0.146442 -0.335152 8 1 0 -1.642158 0.009671 1.275782 9 6 0 0.694440 -0.988548 0.376211 10 1 0 0.830270 -1.200093 1.422063 11 6 0 -0.455331 -1.466601 -0.238249 12 1 0 -0.644077 -1.285981 -1.279973 13 1 0 -1.187756 -2.028985 0.306678 14 6 0 1.680399 -0.255371 -0.270631 15 1 0 2.551212 0.091485 0.249987 16 1 0 1.598346 -0.014242 -1.313974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6595674 4.0139535 2.5440119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7817021537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4724630. 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) = -231.560934222 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0014 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 canonical form, NReq=4700963. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-05 1.27D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-07 9.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 6.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-11 6.18D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17773 -11.17727 -11.16448 -11.16261 -11.15314 Alpha occ. eigenvalues -- -11.15234 -1.10411 -1.02451 -0.95553 -0.87072 Alpha occ. eigenvalues -- -0.76196 -0.75907 -0.65307 -0.63842 -0.61658 Alpha occ. eigenvalues -- -0.58174 -0.54207 -0.51713 -0.50172 -0.49871 Alpha occ. eigenvalues -- -0.49089 -0.29126 -0.27244 Alpha virt. eigenvalues -- 0.13549 0.19779 0.26637 0.27371 0.27837 Alpha virt. eigenvalues -- 0.29497 0.33302 0.33654 0.36712 0.37541 Alpha virt. eigenvalues -- 0.38346 0.38879 0.42945 0.52782 0.55527 Alpha virt. eigenvalues -- 0.57529 0.61359 0.88619 0.89082 0.91889 Alpha virt. eigenvalues -- 0.95126 0.95732 1.00442 1.04781 1.04904 Alpha virt. eigenvalues -- 1.06217 1.09048 1.13107 1.14336 1.19425 Alpha virt. eigenvalues -- 1.22095 1.29488 1.30436 1.32550 1.34955 Alpha virt. eigenvalues -- 1.35714 1.37424 1.41857 1.42349 1.42858 Alpha virt. eigenvalues -- 1.48651 1.56316 1.60191 1.64606 1.73245 Alpha virt. eigenvalues -- 1.80743 1.84769 2.14017 2.21156 2.25862 Alpha virt. eigenvalues -- 2.77154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388558 0.404975 0.485432 -0.051779 -0.046565 0.445957 2 H 0.404975 0.453561 -0.037304 0.001868 -0.001363 -0.040327 3 C 0.485432 -0.037304 5.369041 0.400751 0.393871 -0.094880 4 H -0.051779 0.001868 0.400751 0.464332 -0.020491 0.001587 5 H -0.046565 -0.001363 0.393871 -0.020491 0.456453 0.002400 6 C 0.445957 -0.040327 -0.094880 0.001587 0.002400 5.362958 7 H -0.046413 -0.001254 0.002383 0.000009 -0.000045 0.391304 8 H -0.049526 0.001828 0.001942 0.001387 0.000005 0.397048 9 C -0.125663 0.001237 -0.080318 -0.004262 0.000007 -0.053300 10 H 0.001076 0.000004 0.000520 0.000473 0.000002 0.000546 11 C -0.090744 0.000354 -0.026510 0.000761 0.000235 0.050823 12 H -0.007106 0.000698 0.000866 0.000010 -0.000010 -0.019111 13 H 0.000586 0.000004 0.000276 -0.000008 0.000000 -0.010646 14 C -0.051737 0.000416 0.032656 -0.010951 -0.006960 -0.009589 15 H 0.000877 0.000002 -0.003517 -0.000103 -0.000823 0.000010 16 H -0.002515 0.000692 -0.011047 0.000676 -0.000703 0.000263 7 8 9 10 11 12 1 C -0.046413 -0.049526 -0.125663 0.001076 -0.090744 -0.007106 2 H -0.001254 0.001828 0.001237 0.000004 0.000354 0.000698 3 C 0.002383 0.001942 -0.080318 0.000520 -0.026510 0.000866 4 H 0.000009 0.001387 -0.004262 0.000473 0.000761 0.000010 5 H -0.000045 0.000005 0.000007 0.000002 0.000235 -0.000010 6 C 0.391304 0.397048 -0.053300 0.000546 0.050823 -0.019111 7 H 0.452296 -0.020141 0.001176 -0.000002 -0.008157 -0.000452 8 H -0.020141 0.454672 -0.001957 0.000620 -0.014336 0.001115 9 C 0.001176 -0.001957 5.373236 0.405331 0.454510 -0.050863 10 H -0.000002 0.000620 0.405331 0.452831 -0.038499 0.001854 11 C -0.008157 -0.014336 0.454510 -0.038499 5.417528 0.402119 12 H -0.000452 0.001115 -0.050863 0.001854 0.402119 0.465494 13 H -0.001163 -0.001185 -0.045732 -0.001327 0.393467 -0.019818 14 C 0.000025 0.000270 0.475004 -0.038645 -0.094583 0.001902 15 H 0.000000 0.000001 -0.046108 -0.001318 0.002375 0.000012 16 H -0.000001 0.000008 -0.050313 0.001828 0.001828 0.001370 13 14 15 16 1 C 0.000586 -0.051737 0.000877 -0.002515 2 H 0.000004 0.000416 0.000002 0.000692 3 C 0.000276 0.032656 -0.003517 -0.011047 4 H -0.000008 -0.010951 -0.000103 0.000676 5 H 0.000000 -0.006960 -0.000823 -0.000703 6 C -0.010646 -0.009589 0.000010 0.000263 7 H -0.001163 0.000025 0.000000 -0.000001 8 H -0.001185 0.000270 0.000001 0.000008 9 C -0.045732 0.475004 -0.046108 -0.050313 10 H -0.001327 -0.038645 -0.001318 0.001828 11 C 0.393467 -0.094583 0.002375 0.001828 12 H -0.019818 0.001902 0.000012 0.001370 13 H 0.454493 0.002387 -0.000044 0.000005 14 C 0.002387 5.324214 0.390295 0.397178 15 H -0.000044 0.390295 0.451667 -0.020848 16 H 0.000005 0.397178 -0.020848 0.457794 Mulliken charges: 1 1 C -0.255415 2 H 0.214607 3 C -0.434162 4 H 0.215742 5 H 0.223987 6 C -0.425042 7 H 0.230436 8 H 0.228250 9 C -0.251985 10 H 0.214707 11 C -0.451171 12 H 0.221919 13 H 0.228705 14 C -0.411883 15 H 0.227522 16 H 0.223785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040808 3 C 0.005566 6 C 0.033644 9 C -0.037279 11 C -0.000548 14 C 0.039424 APT charges: 1 1 C -0.487759 2 H 0.447375 3 C -0.854786 4 H 0.356561 5 H 0.489260 6 C -0.824647 7 H 0.515821 8 H 0.362885 9 C -0.503061 10 H 0.455383 11 C -0.842902 12 H 0.342319 13 H 0.484844 14 C -0.830445 15 H 0.530789 16 H 0.358363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040384 3 C -0.008965 6 C 0.054059 9 C -0.047678 11 C -0.015740 14 C 0.058707 Electronic spatial extent (au): = 560.9347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0121 Y= -0.0214 Z= 0.0071 Tot= 0.0256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3743 YY= -44.9579 ZZ= -36.0982 XY= 5.1804 XZ= 0.6327 YZ= -1.5872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1025 YY= -5.4811 ZZ= 3.3786 XY= 5.1804 XZ= 0.6327 YZ= -1.5872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5598 YYY= 0.2595 ZZZ= 0.0849 XYY= 0.2137 XXY= -0.2862 XXZ= -0.0149 XZZ= -0.1446 YZZ= 0.0828 YYZ= 0.4353 XYZ= -0.0993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.5521 YYYY= -348.6430 ZZZZ= -91.7017 XXXY= 21.7416 XXXZ= 6.6113 YYYX= 21.2899 YYYZ= -8.5844 ZZZX= 1.2097 ZZZY= -3.3268 XXYY= -117.4834 XXZZ= -73.5862 YYZZ= -68.6340 XXYZ= -2.6294 YYXZ= -0.3283 ZZXY= 2.5049 N-N= 2.327817021537D+02 E-N=-1.003793469860D+03 KE= 2.312431844351D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.218 6.058 63.837 -1.987 1.757 49.955 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016246075 -0.002868249 0.089191496 2 1 -0.000217089 -0.000070836 -0.000648394 3 6 -0.020290749 0.021427685 -0.021450309 4 1 0.001176721 0.002633361 0.010580086 5 1 -0.000441487 -0.000113613 0.012527396 6 6 0.022598002 0.009517658 -0.040955828 7 1 0.000330054 -0.000308658 0.009933584 8 1 -0.000345660 0.002031855 0.014400586 9 6 0.004213664 0.003882120 -0.083015986 10 1 0.000320111 0.000130067 0.000518478 11 6 0.008290309 -0.012693314 0.030761305 12 1 -0.001806354 -0.002462445 -0.018032951 13 1 -0.000147580 0.000749262 -0.016736829 14 6 -0.029735214 -0.020266213 0.030880307 15 1 -0.000611014 0.000267472 -0.006536230 16 1 0.000420209 -0.001856151 -0.011416711 ------------------------------------------------------------------- Cartesian Forces: Max 0.089191496 RMS 0.022158094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036516766 RMS 0.011038465 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07280 0.00730 0.01054 0.01513 0.01573 Eigenvalues --- 0.01717 0.02414 0.03467 0.03674 0.03940 Eigenvalues --- 0.04222 0.04372 0.05826 0.05953 0.06083 Eigenvalues --- 0.06253 0.06519 0.06603 0.06924 0.07147 Eigenvalues --- 0.07674 0.08501 0.12502 0.13855 0.14765 Eigenvalues --- 0.15080 0.17708 0.17750 0.34358 0.38999 Eigenvalues --- 0.39013 0.39592 0.39712 0.39800 0.39844 Eigenvalues --- 0.40297 0.40336 0.40495 0.40515 0.45359 Eigenvalues --- 0.48491 0.53432 Eigenvectors required to have negative eigenvalues: R9 R6 D36 D5 D33 1 -0.53431 0.53324 -0.19846 -0.17986 -0.16776 D2 R11 R2 R3 R12 1 -0.15698 0.15561 -0.15072 0.14853 -0.14536 RFO step: Lambda0=4.750774784D-04 Lambda=-5.46199751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.08143702 RMS(Int)= 0.00345816 Iteration 2 RMS(Cart)= 0.00290057 RMS(Int)= 0.00247981 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00247981 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00247981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00007 0.00000 -0.00059 -0.00059 2.03208 R2 2.62398 -0.02815 0.00000 -0.02777 -0.02804 2.59594 R3 2.62398 -0.00987 0.00000 -0.02289 -0.02311 2.60086 R4 2.02953 -0.00256 0.00000 -0.00514 -0.00514 2.02440 R5 2.02621 -0.00044 0.00000 0.00069 0.00069 2.02690 R6 4.20444 0.03394 0.00000 -0.01563 -0.01547 4.18898 R7 2.02621 -0.00044 0.00000 0.00076 0.00076 2.02697 R8 2.02953 -0.00201 0.00000 -0.00544 -0.00544 2.02409 R9 4.04547 0.03652 0.00000 0.10441 0.10424 4.14971 R10 2.03267 -0.00014 0.00000 -0.00075 -0.00075 2.03192 R11 2.62398 -0.01301 0.00000 -0.02992 -0.02965 2.59432 R12 2.62398 -0.02035 0.00000 -0.01934 -0.01911 2.60486 R13 2.02953 -0.00309 0.00000 -0.00545 -0.00545 2.02408 R14 2.02621 -0.00039 0.00000 0.00098 0.00098 2.02720 R15 2.02621 -0.00034 0.00000 0.00052 0.00052 2.02673 R16 2.02953 -0.00230 0.00000 -0.00558 -0.00558 2.02395 A1 2.05682 0.00275 0.00000 0.01728 0.01741 2.07423 A2 2.05682 0.00231 0.00000 0.01012 0.01025 2.06707 A3 2.16954 -0.00506 0.00000 -0.02739 -0.03311 2.13643 A4 2.11396 0.00315 0.00000 0.00352 -0.00048 2.11348 A5 2.11917 -0.00244 0.00000 -0.00131 -0.00997 2.10921 A6 1.60274 0.00031 0.00000 0.04511 0.04726 1.65000 A7 2.05005 -0.00071 0.00000 -0.00221 -0.00673 2.04332 A8 1.62876 -0.00771 0.00000 -0.00904 -0.00959 1.61917 A9 1.47982 0.01984 0.00000 0.13607 0.13516 1.61498 A10 2.11917 -0.00239 0.00000 -0.01282 -0.01920 2.09998 A11 2.11396 0.00248 0.00000 0.01153 0.00635 2.12031 A12 1.49367 0.02286 0.00000 0.11756 0.11839 1.61206 A13 2.05005 -0.00009 0.00000 0.00130 -0.00117 2.04888 A14 1.61949 -0.00004 0.00000 0.03848 0.03883 1.65832 A15 1.60209 -0.00410 0.00000 -0.00297 -0.00342 1.59867 A16 2.05682 0.00298 0.00000 0.01772 0.01750 2.07432 A17 2.05682 0.00235 0.00000 0.00890 0.00866 2.06548 A18 2.16954 -0.00533 0.00000 -0.02662 -0.03175 2.13779 A19 1.67320 -0.00439 0.00000 0.00598 0.00861 1.68180 A20 1.54748 0.00108 0.00000 0.02685 0.02607 1.57355 A21 1.48799 0.02090 0.00000 0.12324 0.12239 1.61038 A22 2.11396 0.00301 0.00000 0.00899 0.00546 2.11942 A23 2.11917 -0.00310 0.00000 -0.00963 -0.01382 2.10535 A24 2.05005 0.00009 0.00000 0.00064 -0.00560 2.04444 A25 1.47074 0.02208 0.00000 0.13217 0.13416 1.60490 A26 1.65095 -0.00059 0.00000 0.02621 0.02547 1.67642 A27 1.59434 -0.00639 0.00000 0.00539 0.00515 1.59949 A28 2.11917 -0.00297 0.00000 -0.00819 -0.01478 2.10439 A29 2.11396 0.00297 0.00000 0.00661 -0.00015 2.11381 A30 2.05005 0.00000 0.00000 0.00157 -0.00124 2.04881 D1 3.14159 -0.00530 0.00000 -0.07601 -0.07603 3.06556 D2 0.00000 0.00961 0.00000 0.12819 0.12785 0.12785 D3 -1.48369 -0.01388 0.00000 -0.05885 -0.05843 -1.54212 D4 0.00000 -0.01977 0.00000 -0.19011 -0.18985 -0.18985 D5 3.14159 -0.00486 0.00000 0.01410 0.01404 -3.12756 D6 1.65790 -0.02835 0.00000 -0.17294 -0.17225 1.48565 D7 0.00000 -0.01590 0.00000 -0.10599 -0.10512 -0.10512 D8 3.14159 0.00699 0.00000 0.07845 0.07874 -3.06286 D9 1.58080 -0.00183 0.00000 0.01182 0.01071 1.59150 D10 3.14159 -0.00143 0.00000 0.00811 0.00826 -3.13334 D11 0.00000 0.02145 0.00000 0.19255 0.19211 0.19211 D12 -1.56080 0.01264 0.00000 0.12592 0.12408 -1.43672 D13 -1.00439 -0.00492 0.00000 -0.01999 -0.01523 -1.01962 D14 -3.11916 -0.00270 0.00000 -0.01434 -0.01272 -3.13189 D15 1.11002 -0.00200 0.00000 -0.01828 -0.01408 1.09594 D16 1.11307 -0.00229 0.00000 -0.01317 -0.01210 1.10097 D17 -1.00171 -0.00007 0.00000 -0.00752 -0.00959 -1.01130 D18 -3.05571 0.00062 0.00000 -0.01146 -0.01095 -3.06666 D19 -3.12299 -0.00208 0.00000 -0.01225 -0.01240 -3.13539 D20 1.04542 0.00014 0.00000 -0.00660 -0.00989 1.03553 D21 -1.00859 0.00083 0.00000 -0.01054 -0.01125 -1.01983 D22 0.94441 0.00450 0.00000 0.03297 0.02918 0.97359 D23 -1.17010 0.00152 0.00000 0.02088 0.02011 -1.14999 D24 3.05893 0.00300 0.00000 0.03169 0.02930 3.08823 D25 3.06172 0.00233 0.00000 0.01895 0.01880 3.08052 D26 0.94721 -0.00065 0.00000 0.00686 0.00973 0.95695 D27 -1.10695 0.00083 0.00000 0.01767 0.01893 -1.08802 D28 -1.16882 0.00195 0.00000 0.02238 0.01999 -1.14883 D29 2.99985 -0.00104 0.00000 0.01028 0.01092 3.01078 D30 0.94569 0.00044 0.00000 0.02110 0.02012 0.96581 D31 1.53613 0.00946 0.00000 0.04639 0.04616 1.58228 D32 3.14159 0.00843 0.00000 0.08268 0.08292 -3.05867 D33 0.00000 -0.01217 0.00000 -0.10122 -0.10102 -0.10102 D34 -1.60546 0.02289 0.00000 0.16223 0.16156 -1.44391 D35 0.00000 0.02186 0.00000 0.19853 0.19832 0.19832 D36 3.14159 0.00126 0.00000 0.01462 0.01438 -3.12721 D37 -1.60378 -0.00026 0.00000 0.00625 0.00728 -1.59650 D38 0.00000 0.01271 0.00000 0.11804 0.11746 0.11746 D39 3.14159 -0.00581 0.00000 -0.07957 -0.07985 3.06175 D40 1.53782 -0.01369 0.00000 -0.10959 -0.10757 1.43025 D41 3.14159 -0.00072 0.00000 0.00220 0.00262 -3.13898 D42 0.00000 -0.01924 0.00000 -0.19541 -0.19469 -0.19469 Item Value Threshold Converged? Maximum Force 0.036517 0.000450 NO RMS Force 0.011038 0.000300 NO Maximum Displacement 0.283861 0.001800 NO RMS Displacement 0.081099 0.001200 NO Predicted change in Energy=-3.805414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773030 1.064811 0.358554 2 1 0 -0.785181 2.139162 0.402830 3 6 0 0.436432 0.418497 0.277523 4 1 0 0.494918 -0.650909 0.301161 5 1 0 1.357072 0.960036 0.375536 6 6 0 -1.973345 0.399621 0.253583 7 1 0 -2.898477 0.939048 0.314238 8 1 0 -2.024103 -0.670012 0.277523 9 6 0 -0.667484 -0.207686 -2.048743 10 1 0 -0.631003 -1.279971 -2.119650 11 6 0 -1.889859 0.407842 -1.940748 12 1 0 -1.979993 1.475139 -1.943126 13 1 0 -2.796567 -0.159968 -2.019860 14 6 0 0.520985 0.481563 -1.936677 15 1 0 1.459083 -0.030076 -2.028625 16 1 0 0.541794 1.552391 -1.936143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075331 0.000000 3 C 1.373713 2.113937 0.000000 4 H 2.134170 3.071398 1.071265 0.000000 5 H 2.132745 2.445472 1.072590 1.828656 0.000000 6 C 1.376318 2.111873 2.409970 2.682946 3.379439 7 H 2.129626 2.431901 3.375491 3.747434 4.256042 8 H 2.140411 3.072798 2.690555 2.519204 3.754864 9 C 2.724971 3.395844 2.649952 2.658886 3.367422 10 H 3.414626 4.251722 3.125803 2.742944 3.898207 11 C 2.639263 3.116110 3.214416 3.440098 4.026494 12 H 2.631133 2.715145 3.447736 3.960061 4.096038 13 H 3.354347 3.898859 4.008101 4.057344 4.923926 14 C 2.698655 3.150714 2.216711 2.508205 2.504856 15 H 3.446699 3.956550 2.562294 2.596719 2.602060 16 H 2.689262 2.752446 2.489404 3.140423 2.521789 6 7 8 9 10 6 C 0.000000 7 H 1.072628 0.000000 8 H 1.071104 1.831652 0.000000 9 C 2.715658 3.446158 2.732338 0.000000 10 H 3.202366 3.998661 2.838875 1.075246 0.000000 11 C 2.195935 2.526747 2.469922 1.372857 2.113158 12 H 2.445877 2.495334 3.087862 2.136758 3.072713 13 H 2.481810 2.581905 2.476856 2.129814 2.440089 14 C 3.320487 4.119300 3.564587 1.378435 2.112713 15 H 4.144234 5.041481 4.226159 2.134066 2.437002 16 H 3.528413 4.156424 4.052557 2.138435 3.071058 11 12 13 14 15 11 C 0.000000 12 H 1.071099 0.000000 13 H 1.072747 1.829277 0.000000 14 C 2.411975 2.691120 3.380035 0.000000 15 H 3.378596 3.755027 4.257641 1.072500 0.000000 16 H 2.687555 2.522980 3.752844 1.071030 1.831441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210149 0.504603 -0.351666 2 1 0 -1.466501 0.630565 -1.388370 3 6 0 -0.510387 1.501378 0.283832 4 1 0 -0.296211 1.445231 1.331966 5 1 0 -0.323585 2.438647 -0.203078 6 6 0 -1.482039 -0.703751 0.248507 7 1 0 -2.025004 -1.461721 -0.281776 8 1 0 -1.313268 -0.859243 1.294740 9 6 0 1.224247 -0.500948 0.346944 10 1 0 1.513924 -0.615158 1.376117 11 6 0 0.501253 -1.502143 -0.252745 12 1 0 0.255506 -1.466557 -1.294664 13 1 0 0.308597 -2.422110 0.264296 14 6 0 1.480185 0.702127 -0.275301 15 1 0 2.050845 1.462503 0.221118 16 1 0 1.277038 0.840251 -1.317778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5457610 3.9127244 2.4565091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8568368204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955572 -0.007441 -0.011941 -0.294421 Ang= -34.29 deg. 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 canonical form, NReq=4724617. 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) = -231.599650769 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191578 -0.003941509 0.043459810 2 1 0.000322322 -0.000116086 -0.000038942 3 6 0.001743059 0.011179732 -0.024895762 4 1 0.000664182 0.000440367 0.007578090 5 1 0.000421529 -0.001443176 0.006329090 6 6 0.005327655 0.009575971 -0.029342786 7 1 -0.001118851 -0.002118700 0.005172924 8 1 -0.000471973 0.000429597 0.009128662 9 6 0.004105692 0.004114675 -0.041145018 10 1 -0.000350995 0.000041969 0.000254268 11 6 -0.003640017 -0.008879080 0.026532818 12 1 -0.000585062 -0.000504495 -0.010325409 13 1 -0.000743444 0.001987315 -0.007689854 14 6 -0.007682433 -0.012413362 0.027320407 15 1 0.000824313 0.001797838 -0.004110597 16 1 0.000992444 -0.000151056 -0.008227702 ------------------------------------------------------------------- Cartesian Forces: Max 0.043459810 RMS 0.012577107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011756532 RMS 0.004234132 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07236 0.01053 0.01262 0.01515 0.01571 Eigenvalues --- 0.02014 0.02406 0.03451 0.03660 0.03917 Eigenvalues --- 0.04201 0.04373 0.05808 0.05929 0.06077 Eigenvalues --- 0.06233 0.06488 0.06574 0.06888 0.07115 Eigenvalues --- 0.07595 0.08423 0.11801 0.13792 0.14661 Eigenvalues --- 0.14882 0.16717 0.17603 0.34256 0.38995 Eigenvalues --- 0.39013 0.39591 0.39711 0.39798 0.39843 Eigenvalues --- 0.40296 0.40335 0.40495 0.40515 0.45282 Eigenvalues --- 0.48490 0.53495 Eigenvectors required to have negative eigenvalues: R9 R6 D36 D5 D33 1 -0.54517 0.52954 -0.19554 -0.17512 -0.16719 R3 R11 R12 D2 R2 1 0.15431 0.15270 -0.15086 -0.14967 -0.14912 RFO step: Lambda0=1.613192353D-05 Lambda=-2.13767348D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04823272 RMS(Int)= 0.00463426 Iteration 2 RMS(Cart)= 0.00352227 RMS(Int)= 0.00271045 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00271043 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00271043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 -0.00012 0.00000 -0.00110 -0.00110 2.03098 R2 2.59594 -0.00086 0.00000 0.01376 0.01385 2.60979 R3 2.60086 0.00092 0.00000 0.00691 0.00689 2.60775 R4 2.02440 -0.00024 0.00000 -0.00006 -0.00006 2.02434 R5 2.02690 0.00021 0.00000 0.00150 0.00150 2.02840 R6 4.18898 0.00730 0.00000 -0.13478 -0.13477 4.05421 R7 2.02697 0.00019 0.00000 0.00144 0.00144 2.02841 R8 2.02409 -0.00020 0.00000 -0.00014 -0.00014 2.02395 R9 4.14971 0.00957 0.00000 -0.07576 -0.07577 4.07394 R10 2.03192 -0.00007 0.00000 -0.00067 -0.00067 2.03125 R11 2.59432 0.00238 0.00000 0.01071 0.01062 2.60494 R12 2.60486 -0.00167 0.00000 0.00670 0.00672 2.61158 R13 2.02408 -0.00043 0.00000 0.00021 0.00021 2.02429 R14 2.02720 0.00014 0.00000 0.00141 0.00141 2.02860 R15 2.02673 0.00022 0.00000 0.00141 0.00141 2.02814 R16 2.02395 -0.00014 0.00000 0.00013 0.00013 2.02408 A1 2.07423 0.00001 0.00000 0.00676 0.00694 2.08117 A2 2.06707 0.00031 0.00000 0.00854 0.00860 2.07568 A3 2.13643 -0.00101 0.00000 -0.02654 -0.03274 2.10369 A4 2.11348 -0.00028 0.00000 -0.01639 -0.02168 2.09180 A5 2.10921 -0.00043 0.00000 -0.00755 -0.01509 2.09412 A6 1.65000 0.00195 0.00000 0.06234 0.06410 1.71410 A7 2.04332 -0.00087 0.00000 -0.01098 -0.01610 2.02722 A8 1.61917 -0.00175 0.00000 0.01579 0.01612 1.63529 A9 1.61498 0.00784 0.00000 0.09780 0.09677 1.71176 A10 2.09998 -0.00039 0.00000 -0.00554 -0.01220 2.08777 A11 2.12031 -0.00061 0.00000 -0.01706 -0.02419 2.09612 A12 1.61206 0.00859 0.00000 0.09695 0.09801 1.71007 A13 2.04888 -0.00081 0.00000 -0.00914 -0.01347 2.03540 A14 1.65832 0.00184 0.00000 0.05309 0.05204 1.71036 A15 1.59867 -0.00052 0.00000 0.02535 0.02650 1.62518 A16 2.07432 0.00004 0.00000 0.00473 0.00508 2.07941 A17 2.06548 0.00046 0.00000 0.00707 0.00736 2.07284 A18 2.13779 -0.00115 0.00000 -0.02274 -0.02886 2.10893 A19 1.68180 0.00013 0.00000 0.03715 0.03887 1.72067 A20 1.57355 0.00139 0.00000 0.04712 0.04730 1.62084 A21 1.61038 0.00832 0.00000 0.10171 0.10073 1.71112 A22 2.11942 -0.00025 0.00000 -0.01659 -0.02260 2.09682 A23 2.10535 -0.00059 0.00000 -0.00779 -0.01390 2.09145 A24 2.04444 -0.00090 0.00000 -0.00875 -0.01637 2.02808 A25 1.60490 0.00876 0.00000 0.10037 0.10157 1.70647 A26 1.67642 0.00095 0.00000 0.04088 0.03991 1.71633 A27 1.59949 -0.00081 0.00000 0.03016 0.03109 1.63058 A28 2.10439 -0.00047 0.00000 -0.00615 -0.01214 2.09225 A29 2.11381 -0.00047 0.00000 -0.01592 -0.02329 2.09052 A30 2.04881 -0.00082 0.00000 -0.01129 -0.01527 2.03353 D1 3.06556 -0.00376 0.00000 -0.09249 -0.09182 2.97375 D2 0.12785 0.00566 0.00000 0.11364 0.11257 0.24042 D3 -1.54212 -0.00466 0.00000 -0.03794 -0.03797 -1.58009 D4 -0.18985 -0.01085 0.00000 -0.20886 -0.20745 -0.39730 D5 -3.12756 -0.00143 0.00000 -0.00272 -0.00306 -3.13062 D6 1.48565 -0.01176 0.00000 -0.15431 -0.15360 1.33205 D7 -0.10512 -0.00729 0.00000 -0.10631 -0.10548 -0.21060 D8 -3.06286 0.00454 0.00000 0.10070 0.09956 -2.96329 D9 1.59150 -0.00009 0.00000 0.01252 0.01239 1.60389 D10 -3.13334 -0.00021 0.00000 0.00970 0.00988 -3.12346 D11 0.19211 0.01162 0.00000 0.21671 0.21493 0.40704 D12 -1.43672 0.00699 0.00000 0.12853 0.12775 -1.30896 D13 -1.01962 0.00038 0.00000 -0.00114 0.00282 -1.01680 D14 -3.13189 -0.00051 0.00000 -0.01364 -0.01212 3.13918 D15 1.09594 0.00034 0.00000 -0.00992 -0.00640 1.08954 D16 1.10097 0.00009 0.00000 -0.00915 -0.00798 1.09299 D17 -1.01130 -0.00080 0.00000 -0.02165 -0.02292 -1.03422 D18 -3.06666 0.00005 0.00000 -0.01794 -0.01719 -3.08385 D19 -3.13539 -0.00031 0.00000 -0.01145 -0.01136 3.13644 D20 1.03553 -0.00120 0.00000 -0.02394 -0.02630 1.00923 D21 -1.01983 -0.00035 0.00000 -0.02023 -0.02057 -1.04041 D22 0.97359 -0.00002 0.00000 0.01130 0.00748 0.98106 D23 -1.14999 0.00004 0.00000 0.01911 0.01808 -1.13190 D24 3.08823 0.00068 0.00000 0.02332 0.02154 3.10977 D25 3.08052 0.00085 0.00000 0.02331 0.02250 3.10303 D26 0.95695 0.00092 0.00000 0.03111 0.03311 0.99006 D27 -1.08802 0.00156 0.00000 0.03533 0.03657 -1.05145 D28 -1.14883 0.00013 0.00000 0.02110 0.01835 -1.13048 D29 3.01078 0.00019 0.00000 0.02891 0.02896 3.03974 D30 0.96581 0.00083 0.00000 0.03312 0.03242 0.99823 D31 1.58228 0.00337 0.00000 0.02605 0.02610 1.60839 D32 -3.05867 0.00505 0.00000 0.10224 0.10137 -2.95730 D33 -0.10102 -0.00639 0.00000 -0.11475 -0.11371 -0.21473 D34 -1.44391 0.00995 0.00000 0.13799 0.13733 -1.30658 D35 0.19832 0.01163 0.00000 0.21418 0.21260 0.41092 D36 -3.12721 0.00020 0.00000 -0.00281 -0.00248 -3.12969 D37 -1.59650 0.00017 0.00000 0.00029 0.00028 -1.59622 D38 0.11746 0.00650 0.00000 0.10769 0.10693 0.22439 D39 3.06175 -0.00416 0.00000 -0.09478 -0.09370 2.96804 D40 1.43025 -0.00641 0.00000 -0.11125 -0.11067 1.31958 D41 -3.13898 -0.00008 0.00000 -0.00385 -0.00402 3.14019 D42 -0.19469 -0.01075 0.00000 -0.20632 -0.20465 -0.39934 Item Value Threshold Converged? Maximum Force 0.011757 0.000450 NO RMS Force 0.004234 0.000300 NO Maximum Displacement 0.209429 0.001800 NO RMS Displacement 0.049018 0.001200 NO Predicted change in Energy=-1.533302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760185 1.091126 0.426954 2 1 0 -0.777077 2.162238 0.513655 3 6 0 0.449311 0.447243 0.254308 4 1 0 0.499115 -0.620749 0.321030 5 1 0 1.367653 0.975383 0.427122 6 6 0 -1.947777 0.419354 0.220438 7 1 0 -2.879219 0.938651 0.342540 8 1 0 -1.980545 -0.648649 0.293909 9 6 0 -0.683218 -0.232483 -2.105781 10 1 0 -0.648809 -1.302491 -2.202186 11 6 0 -1.902599 0.387220 -1.934686 12 1 0 -1.978788 1.453349 -2.005786 13 1 0 -2.809269 -0.164524 -2.095655 14 6 0 0.496663 0.454144 -1.890554 15 1 0 1.437550 -0.043801 -2.027069 16 1 0 0.508437 1.523477 -1.950862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074748 0.000000 3 C 1.381041 2.124264 0.000000 4 H 2.127809 3.067701 1.071232 0.000000 5 H 2.130983 2.452749 1.073382 1.820234 0.000000 6 C 1.379964 2.119943 2.397490 2.660680 3.368080 7 H 2.126189 2.438329 3.365766 3.720931 4.247873 8 H 2.129271 3.065568 2.665849 2.479965 3.723662 9 C 2.858778 3.550345 2.704565 2.727283 3.475718 10 H 3.557272 4.404157 3.209642 2.854667 4.020957 11 C 2.716236 3.226742 3.213531 3.445647 4.076594 12 H 2.744890 2.879968 3.466401 3.981954 4.164872 13 H 3.484101 4.043777 4.063856 4.122367 5.011035 14 C 2.712241 3.212510 2.145395 2.458964 2.530205 15 H 3.484297 4.028208 2.534249 2.593665 2.658322 16 H 2.729531 2.852088 2.454496 3.123986 2.587174 6 7 8 9 10 6 C 0.000000 7 H 1.073388 0.000000 8 H 1.071029 1.824692 0.000000 9 C 2.726774 3.491167 2.759487 0.000000 10 H 3.243636 4.058704 2.903709 1.074893 0.000000 11 C 2.155837 2.538428 2.458808 1.378476 2.121007 12 H 2.454827 2.567162 3.115605 2.128504 3.066280 13 H 2.539167 2.677066 2.575108 2.127160 2.444157 14 C 3.229982 4.076522 3.482038 1.381991 2.120139 15 H 4.089772 5.021429 4.175662 2.130599 2.442921 16 H 3.459280 4.132545 3.994016 2.127779 3.064063 11 12 13 14 15 11 C 0.000000 12 H 1.071210 0.000000 13 H 1.073491 1.820793 0.000000 14 C 2.400601 2.671993 3.369570 0.000000 15 H 3.369111 3.730050 4.249087 1.073244 0.000000 16 H 2.665415 2.488820 3.725250 1.071097 1.823573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391548 0.054208 -0.320634 2 1 0 -1.747069 0.073939 -1.334684 3 6 0 -0.988535 1.232702 0.276028 4 1 0 -0.779949 1.254358 1.326533 5 1 0 -1.233087 2.174448 -0.177246 6 6 0 -1.094514 -1.162384 0.259002 7 1 0 -1.400321 -2.069852 -0.225915 8 1 0 -0.897462 -1.222767 1.310014 9 6 0 1.393364 -0.047750 0.316928 10 1 0 1.759040 -0.050501 1.327704 11 6 0 0.997360 -1.236913 -0.256890 12 1 0 0.791867 -1.285200 -1.307095 13 1 0 1.237150 -2.167059 0.222393 14 6 0 1.083693 1.162066 -0.274974 15 1 0 1.398595 2.078802 0.185771 16 1 0 0.872318 1.202261 -1.324238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929655 3.8489689 2.4274563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2646149201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983451 -0.000476 -0.012255 -0.180760 Ang= -20.88 deg. 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 canonical form, NReq=4724575. 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) = -231.614657126 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001899367 -0.007559798 0.014405917 2 1 0.000436727 0.000057018 -0.000065286 3 6 0.001581591 0.007000620 -0.015448140 4 1 0.001105100 -0.000178358 0.004256040 5 1 0.001133752 -0.001279267 0.001655231 6 6 0.001642533 0.007767751 -0.013904754 7 1 -0.001576267 -0.002162592 0.001739146 8 1 -0.001455113 -0.000068107 0.004009509 9 6 0.000436115 0.006003807 -0.014571689 10 1 -0.000369464 -0.000107718 0.000322740 11 6 -0.000617498 -0.006344212 0.012909086 12 1 -0.000907076 0.000042331 -0.004019763 13 1 -0.001220796 0.001515245 -0.001690864 14 6 -0.001384009 -0.006676614 0.016603525 15 1 0.001295644 0.001716559 -0.001793036 16 1 0.001798128 0.000273335 -0.004407664 ------------------------------------------------------------------- Cartesian Forces: Max 0.016603525 RMS 0.005952772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004516199 RMS 0.001579915 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07185 0.01051 0.01459 0.01524 0.01579 Eigenvalues --- 0.01999 0.02379 0.03410 0.03625 0.03841 Eigenvalues --- 0.04133 0.04352 0.05744 0.05861 0.06058 Eigenvalues --- 0.06199 0.06421 0.06503 0.06797 0.07049 Eigenvalues --- 0.07469 0.08289 0.11532 0.13670 0.14321 Eigenvalues --- 0.14595 0.16747 0.17217 0.34094 0.38983 Eigenvalues --- 0.39012 0.39590 0.39710 0.39796 0.39842 Eigenvalues --- 0.40296 0.40334 0.40495 0.40520 0.45144 Eigenvalues --- 0.48470 0.53530 Eigenvectors required to have negative eigenvalues: R9 R6 D36 D5 D33 1 0.54461 -0.53949 0.19077 0.17073 0.15868 R3 R12 R11 R2 D2 1 -0.15755 0.15485 -0.15133 0.14887 0.14774 RFO step: Lambda0=2.967312401D-05 Lambda=-6.44167956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02297796 RMS(Int)= 0.00150181 Iteration 2 RMS(Cart)= 0.00116437 RMS(Int)= 0.00119852 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00119852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03098 0.00004 0.00000 0.00107 0.00107 2.03205 R2 2.60979 0.00187 0.00000 0.00631 0.00625 2.61603 R3 2.60775 0.00080 0.00000 0.00932 0.00930 2.61706 R4 2.02434 0.00049 0.00000 0.00350 0.00350 2.02783 R5 2.02840 0.00061 0.00000 0.00261 0.00261 2.03101 R6 4.05421 -0.00267 0.00000 -0.13321 -0.13318 3.92103 R7 2.02841 0.00052 0.00000 0.00239 0.00239 2.03080 R8 2.02395 0.00039 0.00000 0.00342 0.00342 2.02737 R9 4.07394 -0.00068 0.00000 -0.13808 -0.13811 3.93584 R10 2.03125 0.00007 0.00000 0.00080 0.00080 2.03205 R11 2.60494 0.00162 0.00000 0.01354 0.01361 2.61855 R12 2.61158 0.00174 0.00000 0.00432 0.00434 2.61593 R13 2.02429 0.00037 0.00000 0.00328 0.00328 2.02757 R14 2.02860 0.00051 0.00000 0.00243 0.00243 2.03104 R15 2.02814 0.00057 0.00000 0.00281 0.00281 2.03095 R16 2.02408 0.00054 0.00000 0.00352 0.00352 2.02760 A1 2.08117 -0.00142 0.00000 -0.01047 -0.01049 2.07068 A2 2.07568 -0.00066 0.00000 -0.00568 -0.00571 2.06996 A3 2.10369 0.00160 0.00000 -0.00080 -0.00398 2.09971 A4 2.09180 -0.00126 0.00000 -0.01632 -0.01894 2.07286 A5 2.09412 0.00096 0.00000 -0.00195 -0.00379 2.09032 A6 1.71410 0.00102 0.00000 0.04060 0.04049 1.75459 A7 2.02722 -0.00105 0.00000 -0.02490 -0.02686 2.00036 A8 1.63529 0.00085 0.00000 0.03163 0.03211 1.66740 A9 1.71176 0.00147 0.00000 0.03586 0.03551 1.74727 A10 2.08777 0.00109 0.00000 0.00237 -0.00054 2.08723 A11 2.09612 -0.00101 0.00000 -0.01946 -0.02301 2.07311 A12 1.71007 0.00152 0.00000 0.05605 0.05580 1.76587 A13 2.03540 -0.00139 0.00000 -0.03159 -0.03403 2.00137 A14 1.71036 0.00108 0.00000 0.03605 0.03550 1.74586 A15 1.62518 0.00076 0.00000 0.03486 0.03544 1.66062 A16 2.07941 -0.00092 0.00000 -0.00870 -0.00874 2.07067 A17 2.07284 -0.00029 0.00000 -0.00251 -0.00264 2.07020 A18 2.10893 0.00074 0.00000 -0.00538 -0.00841 2.10052 A19 1.72067 0.00070 0.00000 0.03586 0.03597 1.75664 A20 1.62084 0.00092 0.00000 0.04175 0.04219 1.66304 A21 1.71112 0.00152 0.00000 0.05035 0.05000 1.76112 A22 2.09682 -0.00102 0.00000 -0.01969 -0.02283 2.07399 A23 2.09145 0.00085 0.00000 -0.00392 -0.00658 2.08487 A24 2.02808 -0.00107 0.00000 -0.02616 -0.02934 1.99874 A25 1.70647 0.00200 0.00000 0.05671 0.05664 1.76311 A26 1.71633 0.00069 0.00000 0.02870 0.02825 1.74458 A27 1.63058 0.00109 0.00000 0.03374 0.03417 1.66474 A28 2.09225 0.00092 0.00000 -0.00189 -0.00426 2.08799 A29 2.09052 -0.00110 0.00000 -0.01502 -0.01848 2.07203 A30 2.03353 -0.00132 0.00000 -0.02976 -0.03179 2.00174 D1 2.97375 -0.00195 0.00000 -0.07048 -0.06989 2.90385 D2 0.24042 0.00205 0.00000 0.05524 0.05480 0.29523 D3 -1.58009 -0.00063 0.00000 -0.01259 -0.01280 -1.59289 D4 -0.39730 -0.00445 0.00000 -0.15578 -0.15488 -0.55218 D5 -3.13062 -0.00045 0.00000 -0.03007 -0.03019 3.12238 D6 1.33205 -0.00313 0.00000 -0.09790 -0.09779 1.23425 D7 -0.21060 -0.00238 0.00000 -0.08226 -0.08183 -0.29243 D8 -2.96329 0.00176 0.00000 0.06657 0.06565 -2.89764 D9 1.60389 0.00016 0.00000 -0.00406 -0.00364 1.60025 D10 -3.12346 0.00022 0.00000 0.00341 0.00375 -3.11971 D11 0.40704 0.00435 0.00000 0.15224 0.15123 0.55827 D12 -1.30896 0.00276 0.00000 0.08161 0.08194 -1.22702 D13 -1.01680 0.00207 0.00000 0.02685 0.02796 -0.98884 D14 3.13918 0.00042 0.00000 0.00698 0.00725 -3.13676 D15 1.08954 0.00146 0.00000 0.02662 0.02766 1.11720 D16 1.09299 0.00112 0.00000 0.02325 0.02391 1.11689 D17 -1.03422 -0.00052 0.00000 0.00338 0.00319 -1.03103 D18 -3.08385 0.00051 0.00000 0.02301 0.02360 -3.06025 D19 3.13644 0.00042 0.00000 0.00913 0.00943 -3.13732 D20 1.00923 -0.00122 0.00000 -0.01074 -0.01129 0.99794 D21 -1.04041 -0.00019 0.00000 0.00890 0.00912 -1.03128 D22 0.98106 -0.00174 0.00000 -0.01631 -0.01750 0.96357 D23 -1.13190 -0.00099 0.00000 -0.01016 -0.01070 -1.14261 D24 3.10977 -0.00027 0.00000 0.00235 0.00190 3.11167 D25 3.10303 0.00004 0.00000 0.00928 0.00902 3.11205 D26 0.99006 0.00079 0.00000 0.01542 0.01582 1.00588 D27 -1.05145 0.00151 0.00000 0.02793 0.02842 -1.02303 D28 -1.13048 -0.00108 0.00000 -0.01156 -0.01257 -1.14305 D29 3.03974 -0.00034 0.00000 -0.00541 -0.00578 3.03396 D30 0.99823 0.00039 0.00000 0.00709 0.00683 1.00505 D31 1.60839 0.00050 0.00000 0.00081 0.00113 1.60951 D32 -2.95730 0.00177 0.00000 0.06725 0.06649 -2.89081 D33 -0.21473 -0.00201 0.00000 -0.08065 -0.07994 -0.29467 D34 -1.30658 0.00293 0.00000 0.08527 0.08521 -1.22137 D35 0.41092 0.00419 0.00000 0.15171 0.15058 0.56150 D36 -3.12969 0.00041 0.00000 0.00381 0.00414 -3.12555 D37 -1.59622 0.00021 0.00000 0.00362 0.00344 -1.59278 D38 0.22439 0.00255 0.00000 0.07279 0.07242 0.29682 D39 2.96804 -0.00202 0.00000 -0.06659 -0.06580 2.90224 D40 1.31958 -0.00228 0.00000 -0.08132 -0.08139 1.23818 D41 3.14019 0.00006 0.00000 -0.01215 -0.01241 3.12778 D42 -0.39934 -0.00452 0.00000 -0.15153 -0.15064 -0.54998 Item Value Threshold Converged? Maximum Force 0.004516 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.078427 0.001800 NO RMS Displacement 0.022874 0.001200 NO Predicted change in Energy=-3.960329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756854 1.086512 0.451655 2 1 0 -0.774550 2.156718 0.554812 3 6 0 0.457478 0.461740 0.224785 4 1 0 0.519871 -0.603255 0.340543 5 1 0 1.373478 0.987931 0.422740 6 6 0 -1.943729 0.427072 0.178936 7 1 0 -2.879519 0.930211 0.340257 8 1 0 -1.981814 -0.638439 0.298167 9 6 0 -0.687871 -0.231049 -2.126324 10 1 0 -0.658736 -1.300623 -2.233395 11 6 0 -1.910823 0.381026 -1.903050 12 1 0 -1.987599 1.444061 -2.026640 13 1 0 -2.817270 -0.158558 -2.108844 14 6 0 0.490954 0.439873 -1.849748 15 1 0 1.432877 -0.050475 -2.015247 16 1 0 0.515348 1.506741 -1.961272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075313 0.000000 3 C 1.384345 2.121265 0.000000 4 H 2.120774 3.055959 1.073082 0.000000 5 H 2.132807 2.448986 1.074764 1.807560 0.000000 6 C 1.384886 2.121306 2.401895 2.675259 3.373109 7 H 2.131325 2.445659 3.371698 3.729259 4.254188 8 H 2.121213 3.055529 2.676925 2.502292 3.730762 9 C 2.895980 3.591300 2.705457 2.771752 3.497542 10 H 3.594097 4.443053 3.224051 2.915578 4.052459 11 C 2.715509 3.238098 3.184815 3.451201 4.069922 12 H 2.790075 2.939942 3.465872 4.010294 4.183820 13 H 3.514494 4.077777 4.068731 4.163383 5.028491 14 C 2.696595 3.214182 2.074919 2.426176 2.498684 15 H 3.489020 4.043468 2.496299 2.586289 2.650584 16 H 2.759948 2.901205 2.423680 3.122572 2.586323 6 7 8 9 10 6 C 0.000000 7 H 1.074652 0.000000 8 H 1.072837 1.807847 0.000000 9 C 2.706386 3.497981 2.778203 0.000000 10 H 3.233492 4.065979 2.932205 1.075314 0.000000 11 C 2.082754 2.504476 2.426871 1.385676 2.122449 12 H 2.429147 2.581039 3.121148 2.122552 3.056455 13 H 2.517930 2.680930 2.592676 2.130705 2.445219 14 C 3.169133 4.049277 3.448316 1.384290 2.120920 15 H 4.055115 5.010679 4.166257 2.131318 2.446489 16 H 3.434128 4.141805 3.992829 2.120116 3.055130 11 12 13 14 15 11 C 0.000000 12 H 1.072946 0.000000 13 H 1.074778 1.806516 0.000000 14 C 2.403089 2.680095 3.371883 0.000000 15 H 3.373293 3.732750 4.252551 1.074732 0.000000 16 H 2.675244 2.504585 3.728450 1.072958 1.808229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416884 -0.061443 -0.293638 2 1 0 -1.800097 -0.075560 -1.298251 3 6 0 -1.061063 1.154727 0.263796 4 1 0 -0.891283 1.207824 1.322031 5 1 0 -1.413280 2.068300 -0.179426 6 6 0 -0.950809 -1.244619 0.254794 7 1 0 -1.217749 -2.181346 -0.199259 8 1 0 -0.781860 -1.292059 1.313182 9 6 0 1.416042 0.067268 0.293442 10 1 0 1.802588 0.092924 1.296550 11 6 0 1.067262 -1.157500 -0.252814 12 1 0 0.905891 -1.224781 -1.311420 13 1 0 1.430365 -2.061398 0.201359 14 6 0 0.943391 1.242363 -0.265139 15 1 0 1.210815 2.185404 0.175551 16 1 0 0.766978 1.275922 -1.322963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106790 3.9139867 2.4401330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8406533408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 0.000816 -0.005552 -0.042062 Ang= 4.86 deg. 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 canonical form, NReq=4724521. 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) = -231.618654615 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001433019 -0.000710217 0.001828000 2 1 0.000067652 0.000188879 -0.000086160 3 6 0.001126315 0.000280055 -0.005624359 4 1 0.001014742 -0.000241893 0.000678709 5 1 0.000296060 0.000049718 0.000075624 6 6 -0.000800111 0.000672925 -0.004392635 7 1 -0.000515101 -0.000146674 0.000021227 8 1 -0.001052712 -0.000400457 0.000598170 9 6 -0.001373899 0.001142558 -0.002022293 10 1 -0.000076536 -0.000186894 0.000181555 11 6 0.000855646 -0.000922976 0.003964038 12 1 -0.000746453 0.000381948 -0.000327000 13 1 -0.000624123 -0.000028742 0.000913654 14 6 0.001607245 -0.000541660 0.005103628 15 1 0.000453099 0.000145148 -0.000146012 16 1 0.001201196 0.000318281 -0.000766145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005624359 RMS 0.001586833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003510694 RMS 0.000788958 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07115 0.01039 0.01367 0.01513 0.01575 Eigenvalues --- 0.01903 0.02352 0.03364 0.03579 0.03766 Eigenvalues --- 0.04061 0.04313 0.05667 0.05801 0.06014 Eigenvalues --- 0.06164 0.06360 0.06442 0.06711 0.06999 Eigenvalues --- 0.07389 0.08207 0.11480 0.13482 0.13936 Eigenvalues --- 0.14271 0.16659 0.16878 0.33953 0.38970 Eigenvalues --- 0.39010 0.39590 0.39709 0.39793 0.39840 Eigenvalues --- 0.40296 0.40333 0.40494 0.40518 0.45042 Eigenvalues --- 0.48450 0.53512 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D5 R3 1 -0.54660 0.54372 0.18697 0.16704 -0.15936 R12 D33 R11 R2 D2 1 0.15685 0.15173 -0.15110 0.14912 0.14592 RFO step: Lambda0=7.100380764D-06 Lambda=-1.09658255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01747091 RMS(Int)= 0.00024359 Iteration 2 RMS(Cart)= 0.00022632 RMS(Int)= 0.00013913 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 0.00018 0.00000 0.00089 0.00089 2.03293 R2 2.61603 0.00270 0.00000 0.00720 0.00721 2.62324 R3 2.61706 0.00128 0.00000 0.00725 0.00721 2.62426 R4 2.02783 0.00037 0.00000 0.00145 0.00145 2.02928 R5 2.03101 0.00029 0.00000 0.00194 0.00194 2.03295 R6 3.92103 -0.00337 0.00000 -0.08496 -0.08500 3.83603 R7 2.03080 0.00038 0.00000 0.00216 0.00216 2.03296 R8 2.02737 0.00050 0.00000 0.00234 0.00234 2.02971 R9 3.93584 -0.00351 0.00000 -0.10023 -0.10019 3.83565 R10 2.03205 0.00017 0.00000 0.00093 0.00093 2.03298 R11 2.61855 0.00101 0.00000 0.00629 0.00628 2.62483 R12 2.61593 0.00239 0.00000 0.00665 0.00669 2.62262 R13 2.02757 0.00047 0.00000 0.00220 0.00220 2.02978 R14 2.03104 0.00037 0.00000 0.00204 0.00204 2.03308 R15 2.03095 0.00035 0.00000 0.00222 0.00222 2.03317 R16 2.02760 0.00042 0.00000 0.00195 0.00195 2.02954 A1 2.07068 -0.00053 0.00000 -0.00753 -0.00753 2.06316 A2 2.06996 -0.00020 0.00000 -0.00459 -0.00464 2.06532 A3 2.09971 0.00067 0.00000 0.00274 0.00227 2.10198 A4 2.07286 -0.00023 0.00000 0.00521 0.00490 2.07776 A5 2.09032 0.00037 0.00000 -0.01261 -0.01286 2.07747 A6 1.75459 0.00042 0.00000 0.01949 0.01933 1.77391 A7 2.00036 -0.00036 0.00000 -0.01248 -0.01267 1.98769 A8 1.66740 0.00038 0.00000 0.00667 0.00657 1.67398 A9 1.74727 -0.00040 0.00000 0.01246 0.01266 1.75993 A10 2.08723 0.00041 0.00000 -0.00672 -0.00696 2.08027 A11 2.07311 0.00012 0.00000 0.00097 0.00051 2.07362 A12 1.76587 -0.00065 0.00000 0.01665 0.01648 1.78235 A13 2.00137 -0.00053 0.00000 -0.01736 -0.01765 1.98372 A14 1.74586 0.00039 0.00000 0.01328 0.01332 1.75918 A15 1.66062 0.00026 0.00000 0.01453 0.01455 1.67517 A16 2.07067 -0.00047 0.00000 -0.00684 -0.00692 2.06375 A17 2.07020 -0.00023 0.00000 -0.00572 -0.00578 2.06443 A18 2.10052 0.00060 0.00000 0.00278 0.00234 2.10286 A19 1.75664 0.00076 0.00000 0.01710 0.01699 1.77364 A20 1.66304 0.00007 0.00000 0.01614 0.01613 1.67917 A21 1.76112 -0.00115 0.00000 0.00051 0.00053 1.76165 A22 2.07399 -0.00014 0.00000 0.00035 -0.00007 2.07392 A23 2.08487 0.00051 0.00000 -0.00431 -0.00435 2.08052 A24 1.99874 -0.00024 0.00000 -0.01388 -0.01400 1.98474 A25 1.76311 -0.00068 0.00000 0.01545 0.01529 1.77839 A26 1.74458 0.00037 0.00000 0.01098 0.01109 1.75567 A27 1.66474 0.00048 0.00000 0.00695 0.00686 1.67161 A28 2.08799 0.00061 0.00000 -0.00741 -0.00758 2.08041 A29 2.07203 -0.00011 0.00000 0.00651 0.00628 2.07831 A30 2.00174 -0.00058 0.00000 -0.01653 -0.01666 1.98508 D1 2.90385 -0.00020 0.00000 -0.02640 -0.02639 2.87746 D2 0.29523 0.00036 0.00000 0.01807 0.01791 0.31313 D3 -1.59289 0.00042 0.00000 -0.00515 -0.00515 -1.59804 D4 -0.55218 -0.00047 0.00000 -0.06069 -0.06066 -0.61285 D5 3.12238 0.00009 0.00000 -0.01622 -0.01637 3.10601 D6 1.23425 0.00015 0.00000 -0.03944 -0.03942 1.19483 D7 -0.29243 0.00004 0.00000 -0.02686 -0.02679 -0.31922 D8 -2.89764 0.00020 0.00000 0.02530 0.02518 -2.87246 D9 1.60025 0.00025 0.00000 -0.00231 -0.00241 1.59784 D10 -3.11971 0.00037 0.00000 0.00794 0.00803 -3.11167 D11 0.55827 0.00052 0.00000 0.06010 0.06000 0.61827 D12 -1.22702 0.00058 0.00000 0.03249 0.03241 -1.19461 D13 -0.98884 0.00085 0.00000 0.02345 0.02357 -0.96526 D14 -3.13676 0.00029 0.00000 0.02240 0.02242 -3.11434 D15 1.11720 0.00071 0.00000 0.03569 0.03578 1.15298 D16 1.11689 0.00080 0.00000 0.03504 0.03513 1.15202 D17 -1.03103 0.00025 0.00000 0.03399 0.03398 -0.99705 D18 -3.06025 0.00066 0.00000 0.04728 0.04733 -3.01292 D19 -3.13732 0.00045 0.00000 0.02622 0.02622 -3.11111 D20 0.99794 -0.00011 0.00000 0.02517 0.02506 1.02301 D21 -1.03128 0.00031 0.00000 0.03846 0.03842 -0.99286 D22 0.96357 -0.00048 0.00000 -0.00726 -0.00735 0.95621 D23 -1.14261 -0.00052 0.00000 -0.01579 -0.01595 -1.15856 D24 3.11167 -0.00007 0.00000 -0.00570 -0.00576 3.10590 D25 3.11205 -0.00012 0.00000 -0.00416 -0.00415 3.10790 D26 1.00588 -0.00017 0.00000 -0.01269 -0.01275 0.99313 D27 -1.02303 0.00029 0.00000 -0.00260 -0.00256 -1.02560 D28 -1.14305 -0.00053 0.00000 -0.01609 -0.01615 -1.15920 D29 3.03396 -0.00057 0.00000 -0.02462 -0.02474 3.00922 D30 1.00505 -0.00012 0.00000 -0.01453 -0.01456 0.99049 D31 1.60951 -0.00052 0.00000 -0.00916 -0.00920 1.60031 D32 -2.89081 -0.00002 0.00000 0.02037 0.02031 -2.87050 D33 -0.29467 0.00017 0.00000 -0.01941 -0.01937 -0.31404 D34 -1.22137 -0.00015 0.00000 0.02722 0.02716 -1.19421 D35 0.56150 0.00035 0.00000 0.05675 0.05667 0.61817 D36 -3.12555 0.00054 0.00000 0.01697 0.01699 -3.10857 D37 -1.59278 -0.00007 0.00000 -0.00016 -0.00016 -1.59294 D38 0.29682 0.00016 0.00000 0.02052 0.02044 0.31725 D39 2.90224 -0.00019 0.00000 -0.01982 -0.01981 2.88243 D40 1.23818 -0.00048 0.00000 -0.03674 -0.03673 1.20145 D41 3.12778 -0.00025 0.00000 -0.01605 -0.01614 3.11164 D42 -0.54998 -0.00060 0.00000 -0.05639 -0.05638 -0.60637 Item Value Threshold Converged? Maximum Force 0.003511 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.058518 0.001800 NO RMS Displacement 0.017450 0.001200 NO Predicted change in Energy=-5.748730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759824 1.078425 0.449835 2 1 0 -0.779532 2.148341 0.560292 3 6 0 0.461161 0.466868 0.200475 4 1 0 0.548120 -0.595636 0.329602 5 1 0 1.367838 1.006762 0.409717 6 6 0 -1.948040 0.424665 0.151130 7 1 0 -2.882403 0.928133 0.326704 8 1 0 -2.000533 -0.639920 0.283574 9 6 0 -0.689354 -0.223964 -2.124843 10 1 0 -0.664850 -1.294045 -2.232919 11 6 0 -1.913633 0.383887 -1.877906 12 1 0 -2.002289 1.445264 -2.016959 13 1 0 -2.819885 -0.157076 -2.086558 14 6 0 0.495995 0.434395 -1.828907 15 1 0 1.432157 -0.066590 -2.002651 16 1 0 0.546315 1.499978 -1.953209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075783 0.000000 3 C 1.388160 2.120410 0.000000 4 H 2.127829 3.057006 1.073848 0.000000 5 H 2.129246 2.436611 1.075793 1.801676 0.000000 6 C 1.388700 2.122236 2.410076 2.702533 3.376500 7 H 2.131453 2.442445 3.377591 3.753715 4.251779 8 H 2.125962 3.056439 2.700337 2.549453 3.751452 9 C 2.886200 3.584119 2.684779 2.773767 3.488656 10 H 3.582570 4.434547 3.207823 2.919861 4.050810 11 C 2.689245 3.216255 3.156930 3.448592 4.048363 12 H 2.786282 2.937972 3.455845 4.021966 4.175979 13 H 3.493366 4.060025 4.047850 4.168168 5.012278 14 C 2.680395 3.205129 2.029941 2.392246 2.469646 15 H 3.482891 4.045512 2.466004 2.549669 2.641163 16 H 2.767368 2.914779 2.390173 3.098843 2.549820 6 7 8 9 10 6 C 0.000000 7 H 1.075798 0.000000 8 H 1.074075 1.799541 0.000000 9 C 2.680497 3.485236 2.773568 0.000000 10 H 3.206904 4.050591 2.923126 1.075804 0.000000 11 C 2.029738 2.468811 2.393267 1.388999 2.121543 12 H 2.396910 2.556323 3.104907 2.126442 3.056010 13 H 2.470989 2.646776 2.553821 2.131924 2.440962 14 C 3.145465 4.037822 3.442292 1.387828 2.120918 15 H 4.038049 5.003079 4.163999 2.130847 2.440719 16 H 3.436037 4.157057 4.008590 2.127983 3.058059 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.075857 1.800222 0.000000 14 C 2.410655 2.701600 3.378059 0.000000 15 H 3.378284 3.752509 4.253832 1.075906 0.000000 16 H 2.702346 2.549988 3.754319 1.073988 1.800360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415168 -0.066157 -0.278054 2 1 0 -1.811088 -0.082922 -1.278192 3 6 0 -1.040006 1.157809 0.258740 4 1 0 -0.878310 1.235222 1.317519 5 1 0 -1.410474 2.061367 -0.192555 6 6 0 -0.920682 -1.249309 0.254977 7 1 0 -1.202722 -2.185333 -0.194080 8 1 0 -0.758118 -1.311395 1.314862 9 6 0 1.413603 0.068114 0.278879 10 1 0 1.807157 0.089606 1.279883 11 6 0 1.041861 -1.159098 -0.255046 12 1 0 0.890065 -1.237940 -1.315451 13 1 0 1.412040 -2.062254 0.197442 14 6 0 0.920607 1.248501 -0.259365 15 1 0 1.200168 2.186288 0.187821 16 1 0 0.749993 1.308197 -1.318033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968524 4.0083421 2.4637598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5670383692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000102 -0.003235 -0.000839 Ang= -0.38 deg. 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 canonical form, NReq=4724635. 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) = -231.619272251 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039268 -0.000229065 -0.000564210 2 1 -0.000116413 -0.000000613 0.000031852 3 6 0.000181825 -0.000375549 -0.000360784 4 1 -0.000110795 -0.000077222 0.000539866 5 1 0.000193359 0.000027897 -0.000415043 6 6 -0.001179990 -0.001078065 -0.000558953 7 1 0.000025022 0.000430704 -0.000355831 8 1 0.000080359 -0.000104071 0.000258550 9 6 -0.000150201 0.000205970 -0.000014975 10 1 0.000085185 0.000008981 -0.000040164 11 6 -0.000008156 0.001050820 0.001172936 12 1 0.000074824 0.000100719 -0.000049678 13 1 0.000098034 -0.000380371 0.000462979 14 6 0.001177356 0.000727194 0.000412247 15 1 -0.000102592 -0.000293202 0.000243306 16 1 -0.000287086 -0.000014126 -0.000762098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179990 RMS 0.000463688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186754 RMS 0.000303188 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07117 0.01055 0.01288 0.01507 0.01570 Eigenvalues --- 0.01835 0.02345 0.03346 0.03591 0.03739 Eigenvalues --- 0.04047 0.04287 0.05666 0.05791 0.06023 Eigenvalues --- 0.06169 0.06337 0.06420 0.06673 0.06979 Eigenvalues --- 0.07364 0.08194 0.11422 0.13410 0.13759 Eigenvalues --- 0.14114 0.16450 0.16690 0.33894 0.38963 Eigenvalues --- 0.39009 0.39589 0.39708 0.39792 0.39839 Eigenvalues --- 0.40296 0.40333 0.40494 0.40516 0.45017 Eigenvalues --- 0.48440 0.53482 Eigenvectors required to have negative eigenvalues: R9 R6 D36 D5 R3 1 -0.55406 0.53956 -0.18342 -0.16728 0.16062 R12 R11 D33 R2 D2 1 -0.15705 0.15219 -0.15168 -0.14918 -0.14249 RFO step: Lambda0=3.440312368D-06 Lambda=-1.13143950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617030 RMS(Int)= 0.00004071 Iteration 2 RMS(Cart)= 0.00003564 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00000 0.00000 0.00028 0.00028 2.03322 R2 2.62324 0.00049 0.00000 0.00151 0.00151 2.62475 R3 2.62426 0.00038 0.00000 0.00056 0.00056 2.62482 R4 2.02928 0.00013 0.00000 0.00084 0.00084 2.03012 R5 2.03295 0.00010 0.00000 0.00025 0.00025 2.03320 R6 3.83603 -0.00025 0.00000 -0.01730 -0.01731 3.81873 R7 2.03296 0.00012 0.00000 0.00048 0.00048 2.03344 R8 2.02971 0.00013 0.00000 0.00064 0.00064 2.03035 R9 3.83565 -0.00119 0.00000 -0.01538 -0.01537 3.82028 R10 2.03298 0.00000 0.00000 0.00005 0.00005 2.03303 R11 2.62483 0.00035 0.00000 0.00081 0.00081 2.62564 R12 2.62262 0.00016 0.00000 0.00215 0.00214 2.62475 R13 2.02978 0.00010 0.00000 0.00035 0.00035 2.03013 R14 2.03308 0.00002 0.00000 0.00025 0.00025 2.03333 R15 2.03317 0.00001 0.00000 -0.00006 -0.00006 2.03311 R16 2.02954 0.00006 0.00000 0.00057 0.00057 2.03011 A1 2.06316 -0.00010 0.00000 -0.00208 -0.00208 2.06108 A2 2.06532 -0.00027 0.00000 -0.00394 -0.00394 2.06138 A3 2.10198 0.00041 0.00000 0.00401 0.00400 2.10598 A4 2.07776 -0.00034 0.00000 -0.00411 -0.00416 2.07360 A5 2.07747 0.00032 0.00000 0.00031 0.00031 2.07777 A6 1.77391 -0.00002 0.00000 0.00208 0.00208 1.77599 A7 1.98769 -0.00001 0.00000 -0.00124 -0.00124 1.98645 A8 1.67398 0.00062 0.00000 0.01267 0.01268 1.68666 A9 1.75993 -0.00056 0.00000 -0.00549 -0.00549 1.75445 A10 2.08027 0.00014 0.00000 -0.00153 -0.00155 2.07872 A11 2.07362 -0.00007 0.00000 0.00132 0.00133 2.07496 A12 1.78235 -0.00071 0.00000 -0.00427 -0.00427 1.77808 A13 1.98372 0.00008 0.00000 0.00040 0.00040 1.98412 A14 1.75918 -0.00006 0.00000 -0.00353 -0.00355 1.75563 A15 1.67517 0.00053 0.00000 0.00797 0.00797 1.68314 A16 2.06375 -0.00011 0.00000 -0.00239 -0.00240 2.06134 A17 2.06443 -0.00005 0.00000 -0.00150 -0.00152 2.06290 A18 2.10286 0.00017 0.00000 0.00022 0.00019 2.10304 A19 1.77364 0.00039 0.00000 0.00488 0.00489 1.77853 A20 1.67917 0.00025 0.00000 0.00407 0.00405 1.68322 A21 1.76165 -0.00074 0.00000 -0.00717 -0.00717 1.75448 A22 2.07392 -0.00013 0.00000 0.00132 0.00130 2.07522 A23 2.08052 -0.00001 0.00000 -0.00408 -0.00408 2.07645 A24 1.98474 0.00019 0.00000 0.00181 0.00182 1.98657 A25 1.77839 -0.00055 0.00000 0.00193 0.00193 1.78033 A26 1.75567 0.00010 0.00000 -0.00070 -0.00069 1.75498 A27 1.67161 0.00065 0.00000 0.01673 0.01677 1.68838 A28 2.08041 0.00016 0.00000 -0.00243 -0.00245 2.07796 A29 2.07831 -0.00035 0.00000 -0.00840 -0.00849 2.06983 A30 1.98508 0.00011 0.00000 0.00122 0.00114 1.98623 D1 2.87746 -0.00019 0.00000 -0.00874 -0.00873 2.86874 D2 0.31313 -0.00014 0.00000 0.00109 0.00109 0.31422 D3 -1.59804 0.00042 0.00000 0.00627 0.00626 -1.59178 D4 -0.61285 -0.00014 0.00000 -0.01595 -0.01594 -0.62878 D5 3.10601 -0.00008 0.00000 -0.00612 -0.00612 3.09989 D6 1.19483 0.00047 0.00000 -0.00094 -0.00095 1.19388 D7 -0.31922 0.00034 0.00000 0.00182 0.00182 -0.31740 D8 -2.87246 0.00002 0.00000 0.00134 0.00134 -2.87112 D9 1.59784 -0.00015 0.00000 -0.00602 -0.00602 1.59182 D10 -3.11167 0.00026 0.00000 0.00867 0.00867 -3.10300 D11 0.61827 -0.00006 0.00000 0.00819 0.00819 0.62646 D12 -1.19461 -0.00024 0.00000 0.00083 0.00083 -1.19378 D13 -0.96526 0.00027 0.00000 0.00657 0.00655 -0.95871 D14 -3.11434 0.00026 0.00000 0.00877 0.00877 -3.10556 D15 1.15298 -0.00004 0.00000 0.00337 0.00338 1.15636 D16 1.15202 0.00010 0.00000 0.00662 0.00663 1.15865 D17 -0.99705 0.00009 0.00000 0.00882 0.00885 -0.98820 D18 -3.01292 -0.00021 0.00000 0.00342 0.00345 -3.00947 D19 -3.11111 0.00014 0.00000 0.00752 0.00750 -3.10361 D20 1.02301 0.00013 0.00000 0.00971 0.00972 1.03272 D21 -0.99286 -0.00017 0.00000 0.00432 0.00432 -0.98854 D22 0.95621 -0.00001 0.00000 0.00008 0.00008 0.95630 D23 -1.15856 -0.00005 0.00000 -0.00378 -0.00380 -1.16235 D24 3.10590 -0.00016 0.00000 -0.00522 -0.00523 3.10068 D25 3.10790 -0.00014 0.00000 -0.00450 -0.00449 3.10341 D26 0.99313 -0.00018 0.00000 -0.00837 -0.00837 0.98476 D27 -1.02560 -0.00029 0.00000 -0.00981 -0.00980 -1.03540 D28 -1.15920 0.00007 0.00000 -0.00274 -0.00273 -1.16193 D29 3.00922 0.00003 0.00000 -0.00661 -0.00662 3.00260 D30 0.99049 -0.00008 0.00000 -0.00805 -0.00805 0.98245 D31 1.60031 -0.00057 0.00000 -0.00909 -0.00908 1.59123 D32 -2.87050 -0.00007 0.00000 -0.00076 -0.00074 -2.87124 D33 -0.31404 0.00008 0.00000 -0.00189 -0.00189 -0.31593 D34 -1.19421 -0.00057 0.00000 0.00302 0.00302 -1.19119 D35 0.61817 -0.00008 0.00000 0.01135 0.01136 0.62952 D36 -3.10857 0.00007 0.00000 0.01021 0.01021 -3.09836 D37 -1.59294 -0.00005 0.00000 0.00419 0.00418 -1.58876 D38 0.31725 -0.00024 0.00000 0.00360 0.00359 0.32084 D39 2.88243 -0.00037 0.00000 -0.01410 -0.01406 2.86837 D40 1.20145 -0.00006 0.00000 -0.00810 -0.00810 1.19335 D41 3.11164 -0.00024 0.00000 -0.00868 -0.00869 3.10295 D42 -0.60637 -0.00037 0.00000 -0.02638 -0.02634 -0.63271 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.022057 0.001800 NO RMS Displacement 0.006170 0.001200 NO Predicted change in Energy=-5.510997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761519 1.072623 0.447622 2 1 0 -0.783430 2.143024 0.554350 3 6 0 0.462046 0.465353 0.196002 4 1 0 0.552133 -0.595778 0.337386 5 1 0 1.367296 1.009393 0.401322 6 6 0 -1.950854 0.420265 0.148919 7 1 0 -2.883808 0.928143 0.320791 8 1 0 -2.007416 -0.643999 0.284958 9 6 0 -0.688116 -0.218576 -2.125587 10 1 0 -0.665812 -1.288902 -2.231966 11 6 0 -1.911836 0.388664 -1.872061 12 1 0 -2.003482 1.449993 -2.010983 13 1 0 -2.816582 -0.156261 -2.077601 14 6 0 0.499366 0.435852 -1.824221 15 1 0 1.433118 -0.069986 -1.996675 16 1 0 0.550138 1.499681 -1.964881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075932 0.000000 3 C 1.388957 2.119954 0.000000 4 H 2.126357 3.054806 1.074292 0.000000 5 H 2.130257 2.436013 1.075924 1.801430 0.000000 6 C 1.388997 2.120177 2.413781 2.707916 3.379482 7 H 2.130979 2.437636 3.380013 3.758763 4.252643 8 H 2.127325 3.055849 2.708657 2.560541 3.759778 9 C 2.879929 3.573276 2.679629 2.783296 3.481077 10 H 3.572975 4.422161 3.200704 2.926667 4.043500 11 C 2.678051 3.199773 3.149299 3.452814 4.038104 12 H 2.780219 2.923996 3.452409 4.028794 4.168392 13 H 3.479970 4.043215 4.037955 4.168163 5.000865 14 C 2.675179 3.196499 2.020784 2.395744 2.456684 15 H 3.478013 4.039583 2.457113 2.549594 2.630548 16 H 2.779028 2.922127 2.397293 3.113099 2.550892 6 7 8 9 10 6 C 0.000000 7 H 1.076050 0.000000 8 H 1.074413 1.800272 0.000000 9 C 2.678807 3.481494 2.780696 0.000000 10 H 3.200187 4.043682 2.924159 1.075831 0.000000 11 C 2.021604 2.458529 2.393378 1.389427 2.120457 12 H 2.393384 2.546462 3.107436 2.127779 3.056099 13 H 2.457491 2.633009 2.544469 2.129919 2.435676 14 C 3.145967 4.036000 3.449446 1.388960 2.121008 15 H 4.036730 5.000276 4.168047 2.130335 2.438570 16 H 3.447935 4.164486 4.024702 2.124030 3.053860 11 12 13 14 15 11 C 0.000000 12 H 1.074298 0.000000 13 H 1.075990 1.801560 0.000000 14 C 2.412139 2.706956 3.377916 0.000000 15 H 3.378551 3.757760 4.251346 1.075874 0.000000 16 H 2.702645 2.554520 3.753619 1.074288 1.801255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412049 -0.017915 -0.277262 2 1 0 -1.801952 -0.022512 -1.280050 3 6 0 -0.994212 1.194425 0.256449 4 1 0 -0.845109 1.268930 1.317731 5 1 0 -1.328417 2.109319 -0.200594 6 6 0 -0.961801 -1.219139 0.255326 7 1 0 -1.273161 -2.142965 -0.200176 8 1 0 -0.808230 -1.291344 1.316254 9 6 0 1.413683 0.018838 0.277604 10 1 0 1.803233 0.023830 1.280419 11 6 0 0.994015 -1.193645 -0.255569 12 1 0 0.842471 -1.269691 -1.316402 13 1 0 1.328675 -2.108051 0.202275 14 6 0 0.960295 1.218258 -0.256289 15 1 0 1.271677 2.142910 0.197103 16 1 0 0.811233 1.284637 -1.318112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896463 4.0310600 2.4698327 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7215053763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.000183 0.000625 0.017586 Ang= -2.02 deg. 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 canonical form, NReq=4724635. 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) = -231.619311172 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404210 0.001012229 0.000068463 2 1 -0.000038833 0.000027515 0.000022504 3 6 -0.000081233 -0.000398112 -0.000491472 4 1 0.000092509 -0.000070583 -0.000349311 5 1 -0.000051138 0.000073434 0.000106518 6 6 -0.000016577 -0.000680362 0.000190608 7 1 0.000185464 0.000244972 -0.000062466 8 1 0.000162500 0.000018061 -0.000144367 9 6 -0.000661712 -0.000704954 0.000771045 10 1 0.000042285 -0.000064975 -0.000072399 11 6 0.000152363 0.000007861 -0.000240273 12 1 0.000034597 -0.000005700 0.000108432 13 1 -0.000027685 0.000050789 -0.000044082 14 6 0.000245304 0.000443001 -0.000470689 15 1 0.000037223 -0.000110297 0.000005495 16 1 0.000329141 0.000157120 0.000601995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012229 RMS 0.000323690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572763 RMS 0.000173046 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07194 0.00682 0.01134 0.01519 0.01588 Eigenvalues --- 0.01825 0.02447 0.03343 0.03731 0.03817 Eigenvalues --- 0.04112 0.04271 0.05782 0.05960 0.06086 Eigenvalues --- 0.06164 0.06408 0.06520 0.06700 0.07173 Eigenvalues --- 0.07422 0.08362 0.11513 0.13440 0.13718 Eigenvalues --- 0.14121 0.16315 0.16829 0.33937 0.38964 Eigenvalues --- 0.39012 0.39590 0.39708 0.39793 0.39839 Eigenvalues --- 0.40296 0.40334 0.40498 0.40516 0.45027 Eigenvalues --- 0.48442 0.53486 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D5 R12 1 0.55646 -0.53477 -0.18895 -0.16148 -0.15908 R3 R11 R2 D33 D2 1 0.15906 0.15161 -0.15077 -0.14761 -0.14446 RFO step: Lambda0=1.142259500D-06 Lambda=-3.14181031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372609 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.00003 0.00000 -0.00016 -0.00016 2.03305 R2 2.62475 0.00038 0.00000 0.00165 0.00165 2.62640 R3 2.62482 -0.00004 0.00000 0.00130 0.00130 2.62613 R4 2.03012 0.00003 0.00000 -0.00010 -0.00010 2.03002 R5 2.03320 0.00001 0.00000 0.00027 0.00027 2.03348 R6 3.81873 -0.00050 0.00000 -0.00864 -0.00864 3.81008 R7 2.03344 -0.00006 0.00000 0.00002 0.00002 2.03346 R8 2.03035 -0.00004 0.00000 -0.00028 -0.00028 2.03007 R9 3.82028 -0.00016 0.00000 -0.01061 -0.01061 3.80966 R10 2.03303 0.00007 0.00000 0.00026 0.00026 2.03329 R11 2.62564 -0.00014 0.00000 -0.00037 -0.00037 2.62527 R12 2.62475 0.00057 0.00000 0.00124 0.00124 2.62600 R13 2.03013 -0.00002 0.00000 -0.00010 -0.00010 2.03002 R14 2.03333 0.00001 0.00000 0.00015 0.00015 2.03348 R15 2.03311 0.00008 0.00000 0.00058 0.00058 2.03369 R16 2.03011 0.00009 0.00000 0.00004 0.00004 2.03015 A1 2.06108 0.00021 0.00000 0.00110 0.00110 2.06218 A2 2.06138 0.00025 0.00000 0.00133 0.00132 2.06270 A3 2.10598 -0.00046 0.00000 -0.00371 -0.00371 2.10226 A4 2.07360 0.00012 0.00000 0.00223 0.00223 2.07583 A5 2.07777 -0.00014 0.00000 -0.00375 -0.00376 2.07402 A6 1.77599 0.00029 0.00000 0.00502 0.00503 1.78102 A7 1.98645 0.00005 0.00000 -0.00050 -0.00050 1.98595 A8 1.68666 -0.00027 0.00000 -0.00322 -0.00323 1.68343 A9 1.75445 -0.00008 0.00000 0.00166 0.00167 1.75612 A10 2.07872 -0.00025 0.00000 -0.00353 -0.00353 2.07520 A11 2.07496 0.00010 0.00000 -0.00063 -0.00063 2.07432 A12 1.77808 0.00014 0.00000 0.00272 0.00272 1.78080 A13 1.98412 0.00017 0.00000 0.00202 0.00202 1.98614 A14 1.75563 0.00003 0.00000 0.00003 0.00003 1.75567 A15 1.68314 -0.00020 0.00000 0.00117 0.00117 1.68432 A16 2.06134 0.00005 0.00000 0.00048 0.00048 2.06182 A17 2.06290 -0.00007 0.00000 -0.00142 -0.00142 2.06148 A18 2.10304 0.00006 0.00000 0.00191 0.00190 2.10494 A19 1.77853 -0.00004 0.00000 -0.00028 -0.00028 1.77825 A20 1.68322 -0.00007 0.00000 0.00167 0.00167 1.68488 A21 1.75448 0.00006 0.00000 0.00140 0.00140 1.75588 A22 2.07522 0.00009 0.00000 0.00036 0.00035 2.07558 A23 2.07645 -0.00005 0.00000 -0.00130 -0.00130 2.07515 A24 1.98657 -0.00001 0.00000 -0.00056 -0.00056 1.98601 A25 1.78033 -0.00025 0.00000 -0.00208 -0.00208 1.77825 A26 1.75498 0.00012 0.00000 0.00145 0.00144 1.75642 A27 1.68838 -0.00033 0.00000 -0.00714 -0.00711 1.68127 A28 2.07796 -0.00009 0.00000 -0.00339 -0.00340 2.07457 A29 2.06983 0.00042 0.00000 0.00897 0.00896 2.07878 A30 1.98623 -0.00007 0.00000 -0.00115 -0.00116 1.98507 D1 2.86874 0.00016 0.00000 -0.00096 -0.00096 2.86778 D2 0.31422 0.00009 0.00000 0.00290 0.00289 0.31712 D3 -1.59178 0.00005 0.00000 -0.00089 -0.00089 -1.59267 D4 -0.62878 0.00021 0.00000 -0.00467 -0.00468 -0.63346 D5 3.09989 0.00015 0.00000 -0.00082 -0.00082 3.09906 D6 1.19388 0.00011 0.00000 -0.00461 -0.00460 1.18928 D7 -0.31740 0.00011 0.00000 -0.00009 -0.00009 -0.31749 D8 -2.87112 0.00002 0.00000 0.00315 0.00315 -2.86797 D9 1.59182 0.00014 0.00000 0.00028 0.00027 1.59210 D10 -3.10300 0.00006 0.00000 0.00367 0.00367 -3.09933 D11 0.62646 -0.00003 0.00000 0.00691 0.00691 0.63337 D12 -1.19378 0.00009 0.00000 0.00404 0.00404 -1.18974 D13 -0.95871 -0.00018 0.00000 0.00194 0.00194 -0.95678 D14 -3.10556 -0.00004 0.00000 0.00582 0.00583 -3.09974 D15 1.15636 0.00009 0.00000 0.00858 0.00859 1.16494 D16 1.15865 -0.00007 0.00000 0.00459 0.00459 1.16324 D17 -0.98820 0.00008 0.00000 0.00848 0.00848 -0.97972 D18 -3.00947 0.00021 0.00000 0.01124 0.01124 -2.99823 D19 -3.10361 -0.00011 0.00000 0.00359 0.00359 -3.10003 D20 1.03272 0.00003 0.00000 0.00748 0.00747 1.04020 D21 -0.98854 0.00017 0.00000 0.01023 0.01023 -0.97831 D22 0.95630 0.00019 0.00000 0.00174 0.00174 0.95803 D23 -1.16235 0.00014 0.00000 0.00091 0.00091 -1.16144 D24 3.10068 0.00015 0.00000 0.00075 0.00075 3.10143 D25 3.10341 -0.00001 0.00000 -0.00109 -0.00109 3.10232 D26 0.98476 -0.00007 0.00000 -0.00192 -0.00192 0.98284 D27 -1.03540 -0.00006 0.00000 -0.00208 -0.00208 -1.03748 D28 -1.16193 0.00012 0.00000 0.00132 0.00132 -1.16061 D29 3.00260 0.00006 0.00000 0.00049 0.00049 3.00309 D30 0.98245 0.00007 0.00000 0.00034 0.00033 0.98278 D31 1.59123 0.00009 0.00000 0.00144 0.00144 1.59267 D32 -2.87124 0.00001 0.00000 0.00339 0.00339 -2.86785 D33 -0.31593 0.00006 0.00000 0.00046 0.00047 -0.31547 D34 -1.19119 -0.00003 0.00000 -0.00123 -0.00122 -1.19241 D35 0.62952 -0.00011 0.00000 0.00072 0.00073 0.63025 D36 -3.09836 -0.00006 0.00000 -0.00220 -0.00220 -3.10056 D37 -1.58876 -0.00010 0.00000 -0.00457 -0.00457 -1.59333 D38 0.32084 -0.00016 0.00000 -0.00561 -0.00561 0.31523 D39 2.86837 0.00030 0.00000 0.00200 0.00202 2.87039 D40 1.19335 0.00004 0.00000 -0.00152 -0.00152 1.19183 D41 3.10295 -0.00002 0.00000 -0.00256 -0.00256 3.10039 D42 -0.63271 0.00044 0.00000 0.00505 0.00506 -0.62764 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.018099 0.001800 NO RMS Displacement 0.003725 0.001200 NO Predicted change in Energy=-1.515382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762768 1.073898 0.448358 2 1 0 -0.785649 2.143963 0.557357 3 6 0 0.460852 0.466889 0.191601 4 1 0 0.554054 -0.594199 0.330867 5 1 0 1.364636 1.012876 0.398958 6 6 0 -1.950835 0.419371 0.146163 7 1 0 -2.883247 0.928031 0.318718 8 1 0 -2.005746 -0.644721 0.283050 9 6 0 -0.689276 -0.218167 -2.123173 10 1 0 -0.666506 -1.288449 -2.231303 11 6 0 -1.912876 0.388696 -1.869234 12 1 0 -2.005598 1.449704 -2.009458 13 1 0 -2.816891 -0.157122 -2.076037 14 6 0 0.500097 0.435216 -1.823978 15 1 0 1.431280 -0.075962 -1.996496 16 1 0 0.559716 1.499462 -1.958016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389831 2.121349 0.000000 4 H 2.128467 3.056735 1.074239 0.000000 5 H 2.128853 2.434784 1.076069 1.801213 0.000000 6 C 1.389687 2.121545 2.412583 2.708488 3.377647 7 H 2.129440 2.436259 3.378138 3.759305 4.249489 8 H 2.127433 3.056246 2.707055 2.560745 3.757731 9 C 2.878820 3.574099 2.674000 2.776614 3.477811 10 H 3.573588 4.424056 3.197282 2.921723 4.042265 11 C 2.676467 3.199991 3.144477 3.448516 4.034399 12 H 2.779697 2.925544 3.448762 4.025727 4.165305 13 H 3.479569 4.044218 4.034250 4.165032 4.997966 14 C 2.676986 3.200580 2.016209 2.388716 2.454091 15 H 3.480422 4.045368 2.454421 2.540613 2.632149 16 H 2.778615 2.924463 2.386804 3.102005 2.537713 6 7 8 9 10 6 C 0.000000 7 H 1.076059 0.000000 8 H 1.074265 1.801341 0.000000 9 C 2.673551 3.477084 2.775780 0.000000 10 H 3.196638 4.040957 2.920603 1.075971 0.000000 11 C 2.015987 2.453495 2.389331 1.389231 2.120695 12 H 2.389830 2.542206 3.105190 2.127775 3.056118 13 H 2.453685 2.629983 2.541850 2.129012 2.434782 14 C 3.144642 4.034976 3.447475 1.389617 2.120825 15 H 4.034234 4.998336 4.163288 2.129091 2.434331 16 H 3.449207 4.167019 4.025108 2.130142 3.057900 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.076071 1.801254 0.000000 14 C 2.413845 2.709630 3.378877 0.000000 15 H 3.378680 3.760313 4.249691 1.076181 0.000000 16 H 2.712082 2.566312 3.762934 1.074309 1.800851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413774 -0.000972 -0.275574 2 1 0 -1.807611 -0.001094 -1.276741 3 6 0 -0.975048 1.205742 0.256395 4 1 0 -0.821038 1.280874 1.316878 5 1 0 -1.301173 2.123589 -0.200907 6 6 0 -0.973589 -1.206840 0.256731 7 1 0 -1.298094 -2.125899 -0.199265 8 1 0 -0.819861 -1.279871 1.317429 9 6 0 1.411802 0.000399 0.275536 10 1 0 1.804858 0.000421 1.277145 11 6 0 0.975829 -1.206349 -0.257052 12 1 0 0.822773 -1.281021 -1.317710 13 1 0 1.301370 -2.124413 0.200232 14 6 0 0.974843 1.207496 -0.256459 15 1 0 1.299963 2.125277 0.201954 16 1 0 0.818438 1.285287 -1.316472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895635 4.0414613 2.4731403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8167161858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000163 -0.000773 0.006290 Ang= -0.73 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619312928 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177130 -0.000238351 -0.000806309 2 1 -0.000020727 0.000002488 0.000018434 3 6 0.000020096 0.000182432 0.000747050 4 1 -0.000116206 -0.000012115 0.000036502 5 1 0.000136458 -0.000149272 -0.000025602 6 6 -0.000118301 0.000095614 0.000574463 7 1 -0.000073747 -0.000105664 0.000028724 8 1 -0.000007672 -0.000017170 -0.000059539 9 6 0.000379000 0.000027087 -0.000086766 10 1 0.000025577 0.000069109 -0.000009737 11 6 -0.000117559 0.000113112 -0.000138990 12 1 0.000083093 0.000030863 0.000039573 13 1 -0.000039819 0.000080252 0.000000268 14 6 0.000069696 -0.000080065 -0.000067678 15 1 -0.000017833 0.000091679 0.000051938 16 1 -0.000379186 -0.000089999 -0.000302330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806309 RMS 0.000216662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346603 RMS 0.000113882 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07245 0.00680 0.01277 0.01520 0.01595 Eigenvalues --- 0.01960 0.02623 0.03318 0.03728 0.03902 Eigenvalues --- 0.04184 0.04323 0.05774 0.05974 0.06098 Eigenvalues --- 0.06147 0.06400 0.06537 0.06713 0.07349 Eigenvalues --- 0.07604 0.08794 0.11654 0.13461 0.13733 Eigenvalues --- 0.14179 0.16298 0.17263 0.34080 0.38964 Eigenvalues --- 0.39016 0.39592 0.39708 0.39799 0.39839 Eigenvalues --- 0.40296 0.40341 0.40502 0.40517 0.45042 Eigenvalues --- 0.48480 0.53519 Eigenvectors required to have negative eigenvalues: R9 R6 D36 D5 R3 1 0.54842 -0.54186 0.18788 0.16273 -0.15979 R12 R11 R2 D33 D2 1 0.15823 -0.15207 0.14965 0.14895 0.14012 RFO step: Lambda0=1.397754993D-07 Lambda=-1.79760369D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262341 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62640 -0.00017 0.00000 -0.00106 -0.00106 2.62534 R3 2.62613 -0.00003 0.00000 -0.00073 -0.00073 2.62540 R4 2.03002 0.00001 0.00000 -0.00003 -0.00003 2.02999 R5 2.03348 0.00003 0.00000 -0.00019 -0.00019 2.03329 R6 3.81008 0.00031 0.00000 0.00913 0.00913 3.81921 R7 2.03346 0.00002 0.00000 -0.00012 -0.00012 2.03334 R8 2.03007 0.00001 0.00000 -0.00001 -0.00001 2.03006 R9 3.80966 0.00020 0.00000 0.00933 0.00933 3.81900 R10 2.03329 -0.00007 0.00000 -0.00017 -0.00017 2.03312 R11 2.62527 0.00019 0.00000 0.00004 0.00004 2.62531 R12 2.62600 -0.00030 0.00000 -0.00080 -0.00080 2.62519 R13 2.03002 0.00002 0.00000 -0.00003 -0.00003 2.02999 R14 2.03348 -0.00001 0.00000 -0.00016 -0.00016 2.03332 R15 2.03369 -0.00007 0.00000 -0.00033 -0.00033 2.03335 R16 2.03015 -0.00007 0.00000 -0.00009 -0.00009 2.03006 A1 2.06218 -0.00011 0.00000 0.00030 0.00030 2.06248 A2 2.06270 -0.00019 0.00000 0.00019 0.00019 2.06289 A3 2.10226 0.00035 0.00000 0.00098 0.00098 2.10324 A4 2.07583 -0.00003 0.00000 -0.00092 -0.00093 2.07491 A5 2.07402 0.00012 0.00000 0.00305 0.00304 2.07706 A6 1.78102 -0.00022 0.00000 -0.00341 -0.00340 1.77762 A7 1.98595 -0.00005 0.00000 0.00082 0.00082 1.98677 A8 1.68343 0.00013 0.00000 -0.00049 -0.00050 1.68293 A9 1.75612 0.00002 0.00000 -0.00132 -0.00132 1.75480 A10 2.07520 0.00010 0.00000 0.00211 0.00211 2.07731 A11 2.07432 0.00003 0.00000 0.00036 0.00036 2.07468 A12 1.78080 -0.00024 0.00000 -0.00198 -0.00198 1.77881 A13 1.98614 -0.00006 0.00000 -0.00004 -0.00004 1.98610 A14 1.75567 0.00003 0.00000 -0.00033 -0.00032 1.75534 A15 1.68432 0.00011 0.00000 -0.00207 -0.00207 1.68225 A16 2.06182 0.00007 0.00000 0.00060 0.00060 2.06243 A17 2.06148 0.00008 0.00000 0.00126 0.00127 2.06274 A18 2.10494 -0.00015 0.00000 -0.00139 -0.00139 2.10355 A19 1.77825 0.00005 0.00000 -0.00055 -0.00055 1.77770 A20 1.68488 0.00001 0.00000 -0.00195 -0.00195 1.68293 A21 1.75588 -0.00008 0.00000 -0.00057 -0.00057 1.75531 A22 2.07558 -0.00006 0.00000 -0.00052 -0.00053 2.07505 A23 2.07515 0.00006 0.00000 0.00158 0.00158 2.07673 A24 1.98601 0.00001 0.00000 0.00062 0.00062 1.98663 A25 1.77825 0.00012 0.00000 -0.00042 -0.00042 1.77783 A26 1.75642 -0.00009 0.00000 -0.00135 -0.00134 1.75508 A27 1.68127 0.00019 0.00000 0.00122 0.00122 1.68249 A28 2.07457 0.00007 0.00000 0.00289 0.00289 2.07746 A29 2.07878 -0.00028 0.00000 -0.00374 -0.00374 2.07505 A30 1.98507 0.00009 0.00000 0.00110 0.00110 1.98617 D1 2.86778 -0.00002 0.00000 0.00319 0.00319 2.87097 D2 0.31712 -0.00009 0.00000 -0.00243 -0.00244 0.31468 D3 -1.59267 -0.00002 0.00000 0.00014 0.00014 -1.59253 D4 -0.63346 0.00009 0.00000 0.00780 0.00780 -0.62566 D5 3.09906 0.00002 0.00000 0.00217 0.00217 3.10123 D6 1.18928 0.00009 0.00000 0.00474 0.00475 1.19403 D7 -0.31749 0.00004 0.00000 0.00178 0.00178 -0.31570 D8 -2.86797 -0.00005 0.00000 -0.00262 -0.00262 -2.87059 D9 1.59210 -0.00004 0.00000 0.00097 0.00096 1.59306 D10 -3.09933 -0.00008 0.00000 -0.00285 -0.00285 -3.10218 D11 0.63337 -0.00017 0.00000 -0.00725 -0.00725 0.62612 D12 -1.18974 -0.00017 0.00000 -0.00367 -0.00367 -1.19341 D13 -0.95678 0.00007 0.00000 -0.00328 -0.00328 -0.96005 D14 -3.09974 -0.00001 0.00000 -0.00576 -0.00576 -3.10550 D15 1.16494 -0.00014 0.00000 -0.00694 -0.00694 1.15800 D16 1.16324 0.00002 0.00000 -0.00530 -0.00530 1.15794 D17 -0.97972 -0.00006 0.00000 -0.00778 -0.00778 -0.98751 D18 -2.99823 -0.00019 0.00000 -0.00896 -0.00896 -3.00719 D19 -3.10003 0.00001 0.00000 -0.00486 -0.00486 -3.10489 D20 1.04020 -0.00007 0.00000 -0.00734 -0.00734 1.03285 D21 -0.97831 -0.00020 0.00000 -0.00852 -0.00852 -0.98683 D22 0.95803 -0.00003 0.00000 -0.00023 -0.00023 0.95780 D23 -1.16144 0.00002 0.00000 0.00108 0.00108 -1.16036 D24 3.10143 0.00002 0.00000 0.00107 0.00107 3.10250 D25 3.10232 -0.00001 0.00000 0.00122 0.00122 3.10353 D26 0.98284 0.00004 0.00000 0.00253 0.00253 0.98537 D27 -1.03748 0.00005 0.00000 0.00252 0.00252 -1.03495 D28 -1.16061 -0.00004 0.00000 0.00057 0.00057 -1.16005 D29 3.00309 0.00001 0.00000 0.00188 0.00188 3.00498 D30 0.98278 0.00002 0.00000 0.00187 0.00187 0.98465 D31 1.59267 -0.00007 0.00000 0.00047 0.00047 1.59315 D32 -2.86785 -0.00004 0.00000 -0.00240 -0.00240 -2.87025 D33 -0.31547 -0.00004 0.00000 0.00087 0.00087 -0.31460 D34 -1.19241 -0.00009 0.00000 -0.00129 -0.00129 -1.19370 D35 0.63025 -0.00006 0.00000 -0.00416 -0.00416 0.62609 D36 -3.10056 -0.00006 0.00000 -0.00089 -0.00089 -3.10144 D37 -1.59333 0.00001 0.00000 0.00156 0.00156 -1.59177 D38 0.31523 0.00001 0.00000 0.00085 0.00085 0.31608 D39 2.87039 -0.00018 0.00000 0.00170 0.00170 2.87208 D40 1.19183 0.00003 0.00000 0.00319 0.00319 1.19502 D41 3.10039 0.00003 0.00000 0.00248 0.00248 3.10287 D42 -0.62764 -0.00016 0.00000 0.00332 0.00332 -0.62432 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.012637 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-8.926473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762062 1.074570 0.447853 2 1 0 -0.784160 2.144756 0.555919 3 6 0 0.460936 0.466002 0.194891 4 1 0 0.550635 -0.595557 0.332737 5 1 0 1.366555 1.009242 0.400933 6 6 0 -1.950625 0.420345 0.148741 7 1 0 -2.883543 0.928265 0.320348 8 1 0 -2.005219 -0.643928 0.284309 9 6 0 -0.688571 -0.219569 -2.124014 10 1 0 -0.665447 -1.289814 -2.231508 11 6 0 -1.912198 0.387905 -1.871559 12 1 0 -2.003265 1.449197 -2.010576 13 1 0 -2.817067 -0.156657 -2.077494 14 6 0 0.499422 0.435754 -1.825555 15 1 0 1.432824 -0.071212 -1.997409 16 1 0 0.553029 1.500189 -1.960241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389269 2.121042 0.000000 4 H 2.127380 3.056273 1.074222 0.000000 5 H 2.130136 2.437004 1.075969 1.801598 0.000000 6 C 1.389302 2.121327 2.412435 2.705959 3.378474 7 H 2.130339 2.437776 3.378604 3.757095 4.251633 8 H 2.127303 3.056389 2.705893 2.556770 3.757051 9 C 2.880051 3.575082 2.677442 2.777161 3.479781 10 H 3.574719 4.424943 3.199850 2.921677 4.042825 11 C 2.678431 3.201819 3.147711 3.448429 4.037388 12 H 2.779352 2.925220 3.450079 4.024243 4.167088 13 H 3.480853 4.045254 4.036922 4.164524 5.000461 14 C 2.677277 3.199952 2.021040 2.392582 2.457246 15 H 3.479891 4.042896 2.457508 2.546129 2.631314 16 H 2.776604 2.921404 2.392200 3.106429 2.545191 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074260 1.801261 0.000000 9 C 2.677254 3.479989 2.777347 0.000000 10 H 3.200300 4.043735 2.922583 1.075879 0.000000 11 C 2.020926 2.457632 2.391882 1.389252 2.121013 12 H 2.392479 2.545479 3.106070 2.127456 3.056265 13 H 2.457595 2.632702 2.544532 2.129933 2.436645 14 C 3.146557 4.036325 3.448255 1.389192 2.121156 15 H 4.036746 5.000197 4.165858 2.130341 2.437731 16 H 3.447050 4.163917 4.022421 2.127431 3.056532 11 12 13 14 15 11 C 0.000000 12 H 1.074225 0.000000 13 H 1.075985 1.801532 0.000000 14 C 2.412534 2.706426 3.378391 0.000000 15 H 3.378727 3.757462 4.251504 1.076004 0.000000 16 H 2.705991 2.557298 3.757184 1.074261 1.801311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413238 -0.007343 -0.277286 2 1 0 -1.805605 -0.008789 -1.279041 3 6 0 -0.983918 1.200984 0.257221 4 1 0 -0.829460 1.273532 1.317802 5 1 0 -1.312176 2.118921 -0.198132 6 6 0 -0.970590 -1.211414 0.256041 7 1 0 -1.289272 -2.132650 -0.199517 8 1 0 -0.815805 -1.283201 1.316665 9 6 0 1.412857 0.007770 0.277378 10 1 0 1.804708 0.010250 1.279357 11 6 0 0.984308 -1.201213 -0.256221 12 1 0 0.831025 -1.275149 -1.316879 13 1 0 1.312833 -2.118422 0.200445 14 6 0 0.970533 1.211282 -0.257190 15 1 0 1.289204 2.133015 0.197389 16 1 0 0.814837 1.282097 -1.317747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905714 4.0316367 2.4705882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7351953580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000062 0.000379 -0.002442 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321871 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021319 0.000044224 -0.000227275 2 1 -0.000026842 0.000003310 -0.000004274 3 6 -0.000053643 -0.000032204 -0.000020868 4 1 0.000008655 -0.000005073 -0.000004771 5 1 0.000013320 -0.000015157 0.000042198 6 6 -0.000069633 -0.000159395 0.000025425 7 1 0.000020357 0.000033973 0.000000380 8 1 0.000022674 0.000003477 0.000013687 9 6 0.000029295 -0.000063274 0.000103226 10 1 0.000027219 0.000011835 -0.000008162 11 6 0.000017775 0.000091000 0.000101093 12 1 0.000018267 0.000012578 0.000006203 13 1 -0.000017711 0.000024420 -0.000003214 14 6 0.000063912 0.000105141 0.000006643 15 1 -0.000034464 -0.000037970 0.000002649 16 1 -0.000040503 -0.000016884 -0.000032939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227275 RMS 0.000056314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110799 RMS 0.000030106 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07336 0.00794 0.01250 0.01494 0.01609 Eigenvalues --- 0.01804 0.02644 0.03236 0.03718 0.03880 Eigenvalues --- 0.04138 0.04396 0.05739 0.05928 0.06045 Eigenvalues --- 0.06138 0.06383 0.06551 0.06715 0.07330 Eigenvalues --- 0.07685 0.09004 0.11036 0.13434 0.13740 Eigenvalues --- 0.14257 0.16035 0.17461 0.34091 0.38964 Eigenvalues --- 0.39017 0.39593 0.39708 0.39799 0.39839 Eigenvalues --- 0.40295 0.40342 0.40502 0.40517 0.45044 Eigenvalues --- 0.48481 0.53522 Eigenvectors required to have negative eigenvalues: R9 R6 D36 R12 R3 1 0.54585 -0.54304 0.19276 0.15927 -0.15886 D5 R11 R2 D33 D2 1 0.15520 -0.15193 0.15049 0.14762 0.13766 RFO step: Lambda0=1.671358766D-08 Lambda=-1.04068370D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073958 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00003 0.00003 2.03310 R2 2.62534 -0.00002 0.00000 -0.00010 -0.00010 2.62524 R3 2.62540 -0.00003 0.00000 -0.00019 -0.00019 2.62521 R4 2.02999 0.00001 0.00000 0.00000 0.00000 2.02999 R5 2.03329 0.00001 0.00000 0.00005 0.00005 2.03333 R6 3.81921 -0.00007 0.00000 -0.00052 -0.00052 3.81869 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R8 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03002 R9 3.81900 -0.00011 0.00000 -0.00006 -0.00006 3.81894 R10 2.03312 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R11 2.62531 0.00004 0.00000 0.00005 0.00005 2.62535 R12 2.62519 -0.00005 0.00000 0.00010 0.00010 2.62530 R13 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R14 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R15 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R16 2.03006 -0.00001 0.00000 -0.00008 -0.00008 2.02998 A1 2.06248 0.00000 0.00000 0.00001 0.00001 2.06249 A2 2.06289 -0.00004 0.00000 -0.00022 -0.00022 2.06267 A3 2.10324 0.00005 0.00000 0.00058 0.00058 2.10382 A4 2.07491 0.00000 0.00000 0.00034 0.00034 2.07525 A5 2.07706 0.00001 0.00000 -0.00040 -0.00040 2.07666 A6 1.77762 -0.00002 0.00000 -0.00029 -0.00029 1.77732 A7 1.98677 -0.00001 0.00000 -0.00015 -0.00015 1.98662 A8 1.68293 0.00003 0.00000 -0.00016 -0.00016 1.68277 A9 1.75480 0.00000 0.00000 0.00086 0.00086 1.75566 A10 2.07731 -0.00001 0.00000 -0.00024 -0.00024 2.07706 A11 2.07468 0.00001 0.00000 0.00020 0.00020 2.07488 A12 1.77881 -0.00008 0.00000 -0.00128 -0.00128 1.77753 A13 1.98610 0.00001 0.00000 0.00050 0.00050 1.98661 A14 1.75534 0.00002 0.00000 -0.00011 -0.00011 1.75523 A15 1.68225 0.00006 0.00000 0.00068 0.00068 1.68292 A16 2.06243 0.00003 0.00000 0.00031 0.00031 2.06274 A17 2.06274 0.00000 0.00000 0.00002 0.00002 2.06277 A18 2.10355 -0.00002 0.00000 -0.00014 -0.00014 2.10340 A19 1.77770 0.00002 0.00000 -0.00006 -0.00006 1.77764 A20 1.68293 0.00002 0.00000 0.00016 0.00016 1.68309 A21 1.75531 -0.00004 0.00000 -0.00018 -0.00018 1.75513 A22 2.07505 -0.00001 0.00000 -0.00022 -0.00022 2.07483 A23 2.07673 0.00001 0.00000 0.00031 0.00031 2.07704 A24 1.98663 0.00000 0.00000 -0.00005 -0.00005 1.98658 A25 1.77783 -0.00004 0.00000 -0.00007 -0.00007 1.77775 A26 1.75508 0.00002 0.00000 0.00017 0.00017 1.75524 A27 1.68249 0.00004 0.00000 0.00027 0.00027 1.68276 A28 2.07746 -0.00001 0.00000 -0.00062 -0.00062 2.07683 A29 2.07505 -0.00002 0.00000 -0.00007 -0.00007 2.07498 A30 1.98617 0.00002 0.00000 0.00052 0.00052 1.98670 D1 2.87097 0.00000 0.00000 0.00006 0.00006 2.87102 D2 0.31468 0.00002 0.00000 0.00048 0.00048 0.31516 D3 -1.59253 0.00003 0.00000 -0.00020 -0.00020 -1.59273 D4 -0.62566 0.00004 0.00000 0.00114 0.00114 -0.62452 D5 3.10123 0.00006 0.00000 0.00157 0.00157 3.10280 D6 1.19403 0.00007 0.00000 0.00089 0.00089 1.19491 D7 -0.31570 0.00003 0.00000 0.00085 0.00085 -0.31485 D8 -2.87059 0.00001 0.00000 -0.00015 -0.00015 -2.87074 D9 1.59306 -0.00001 0.00000 -0.00023 -0.00023 1.59283 D10 -3.10218 -0.00002 0.00000 -0.00028 -0.00028 -3.10245 D11 0.62612 -0.00004 0.00000 -0.00128 -0.00128 0.62484 D12 -1.19341 -0.00006 0.00000 -0.00136 -0.00136 -1.19477 D13 -0.96005 0.00000 0.00000 0.00079 0.00079 -0.95926 D14 -3.10550 0.00002 0.00000 0.00143 0.00143 -3.10407 D15 1.15800 -0.00002 0.00000 0.00078 0.00078 1.15878 D16 1.15794 0.00001 0.00000 0.00102 0.00102 1.15896 D17 -0.98751 0.00002 0.00000 0.00166 0.00166 -0.98585 D18 -3.00719 -0.00001 0.00000 0.00101 0.00101 -3.00618 D19 -3.10489 0.00000 0.00000 0.00101 0.00101 -3.10388 D20 1.03285 0.00002 0.00000 0.00165 0.00165 1.03450 D21 -0.98683 -0.00002 0.00000 0.00100 0.00100 -0.98583 D22 0.95780 0.00002 0.00000 0.00100 0.00100 0.95881 D23 -1.16036 0.00002 0.00000 0.00120 0.00120 -1.15916 D24 3.10250 0.00003 0.00000 0.00125 0.00125 3.10375 D25 3.10353 -0.00002 0.00000 0.00024 0.00024 3.10377 D26 0.98537 -0.00002 0.00000 0.00044 0.00044 0.98581 D27 -1.03495 -0.00001 0.00000 0.00048 0.00048 -1.03447 D28 -1.16005 0.00001 0.00000 0.00092 0.00092 -1.15913 D29 3.00498 0.00001 0.00000 0.00112 0.00112 3.00609 D30 0.98465 0.00002 0.00000 0.00116 0.00116 0.98581 D31 1.59315 -0.00004 0.00000 -0.00026 -0.00026 1.59289 D32 -2.87025 -0.00001 0.00000 -0.00018 -0.00018 -2.87043 D33 -0.31460 -0.00001 0.00000 -0.00013 -0.00013 -0.31472 D34 -1.19370 -0.00007 0.00000 -0.00086 -0.00086 -1.19456 D35 0.62609 -0.00003 0.00000 -0.00078 -0.00078 0.62531 D36 -3.10144 -0.00004 0.00000 -0.00073 -0.00073 -3.10218 D37 -1.59177 -0.00002 0.00000 -0.00081 -0.00081 -1.59258 D38 0.31608 -0.00002 0.00000 -0.00092 -0.00092 0.31516 D39 2.87208 -0.00003 0.00000 -0.00107 -0.00107 2.87102 D40 1.19502 0.00001 0.00000 -0.00015 -0.00015 1.19487 D41 3.10287 0.00001 0.00000 -0.00026 -0.00026 3.10261 D42 -0.62432 0.00000 0.00000 -0.00040 -0.00040 -0.62472 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-5.119461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762367 1.074323 0.446988 2 1 0 -0.785041 2.144537 0.554804 3 6 0 0.460985 0.466322 0.194667 4 1 0 0.551488 -0.595154 0.332638 5 1 0 1.366047 1.010233 0.401510 6 6 0 -1.950830 0.419600 0.149031 7 1 0 -2.883650 0.927680 0.320651 8 1 0 -2.005033 -0.644666 0.284667 9 6 0 -0.688628 -0.219580 -2.123767 10 1 0 -0.665664 -1.289757 -2.231698 11 6 0 -1.912024 0.388390 -1.871251 12 1 0 -2.002295 1.449819 -2.009799 13 1 0 -2.817303 -0.155370 -2.077514 14 6 0 0.499586 0.435543 -1.825493 15 1 0 1.432499 -0.072285 -1.997324 16 1 0 0.553473 1.499852 -1.960737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389216 2.121010 0.000000 4 H 2.127544 3.056399 1.074224 0.000000 5 H 2.129864 2.436662 1.075993 1.801532 0.000000 6 C 1.389203 2.121113 2.412699 2.706479 3.378500 7 H 2.130095 2.437155 3.378654 3.757570 4.251267 8 H 2.127320 3.056306 2.706223 2.557450 3.757197 9 C 2.878959 3.573946 2.677165 2.777206 3.480109 10 H 3.574015 4.424163 3.200062 2.922285 4.043710 11 C 2.677022 3.199982 3.147263 3.448677 4.037063 12 H 2.777449 2.922589 3.448867 4.023771 4.165738 13 H 3.479658 4.043359 4.036890 4.165453 5.000461 14 C 2.676702 3.199490 2.020763 2.392187 2.457756 15 H 3.479484 4.042913 2.457390 2.545251 2.632616 16 H 2.776626 2.921504 2.392176 3.106223 2.545626 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074243 1.801537 0.000000 9 C 2.677185 3.479872 2.777441 0.000000 10 H 3.200223 4.043634 2.922695 1.075851 0.000000 11 C 2.020895 2.457504 2.392454 1.389277 2.121206 12 H 2.392602 2.545665 3.106678 2.127346 3.056321 13 H 2.457411 2.632223 2.545406 2.130145 2.437244 14 C 3.146989 4.036634 3.448586 1.389247 2.121196 15 H 4.036794 5.000208 4.165541 2.129992 2.437100 16 H 3.448130 4.164844 4.023276 2.127403 3.056409 11 12 13 14 15 11 C 0.000000 12 H 1.074233 0.000000 13 H 1.075987 1.801514 0.000000 14 C 2.412505 2.705944 3.378527 0.000000 15 H 3.378454 3.756963 4.251370 1.075984 0.000000 16 H 2.705926 2.556729 3.757063 1.074220 1.801566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412365 -0.002042 -0.277472 2 1 0 -1.804407 -0.002453 -1.279370 3 6 0 -0.979089 1.204919 0.256790 4 1 0 -0.824584 1.277596 1.317358 5 1 0 -1.304633 2.123646 -0.198977 6 6 0 -0.975513 -1.207777 0.256615 7 1 0 -1.297839 -2.127615 -0.199186 8 1 0 -0.821184 -1.279853 1.317268 9 6 0 1.412581 0.002135 0.277567 10 1 0 1.804731 0.002834 1.279402 11 6 0 0.979125 -1.204869 -0.256613 12 1 0 0.825192 -1.277324 -1.317288 13 1 0 1.304065 -2.123799 0.199160 14 6 0 0.975310 1.207634 -0.256824 15 1 0 1.297775 2.127567 0.198678 16 1 0 0.820586 1.279401 -1.317417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901386 4.0330929 2.4711385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7477279979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000011 0.000044 0.001974 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322300 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020246 0.000075177 0.000071399 2 1 -0.000007458 -0.000004580 -0.000008170 3 6 -0.000022353 -0.000022097 -0.000053526 4 1 -0.000026267 -0.000002015 0.000031091 5 1 0.000019967 -0.000023080 -0.000029394 6 6 0.000026271 -0.000051726 -0.000057834 7 1 0.000002886 -0.000004411 0.000005251 8 1 0.000001993 0.000003761 -0.000002788 9 6 -0.000042389 -0.000004840 0.000010183 10 1 0.000004118 -0.000002866 0.000016015 11 6 0.000040429 -0.000001103 0.000018900 12 1 0.000000948 0.000005789 0.000019030 13 1 -0.000001907 0.000006722 -0.000013447 14 6 0.000007658 -0.000002017 0.000021626 15 1 0.000018062 0.000023236 -0.000001119 16 1 -0.000001712 0.000004051 -0.000027216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075177 RMS 0.000025975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054497 RMS 0.000014948 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07372 0.00367 0.01064 0.01497 0.01614 Eigenvalues --- 0.02135 0.02916 0.03157 0.03773 0.03934 Eigenvalues --- 0.04324 0.04522 0.05634 0.05882 0.06002 Eigenvalues --- 0.06142 0.06364 0.06595 0.06730 0.07371 Eigenvalues --- 0.07688 0.08868 0.10596 0.13404 0.13743 Eigenvalues --- 0.14235 0.15652 0.17590 0.34085 0.38964 Eigenvalues --- 0.39017 0.39593 0.39707 0.39799 0.39839 Eigenvalues --- 0.40295 0.40342 0.40502 0.40516 0.45047 Eigenvalues --- 0.48479 0.53512 Eigenvectors required to have negative eigenvalues: R9 R6 D36 R12 R3 1 0.54631 -0.54246 0.19271 0.15959 -0.15862 D5 R11 R2 D33 D2 1 0.15329 -0.15203 0.15084 0.14744 0.13634 RFO step: Lambda0=2.152639178D-12 Lambda=-5.68611311D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113026 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00010 -0.00010 2.03300 R2 2.62524 0.00002 0.00000 0.00015 0.00015 2.62539 R3 2.62521 0.00000 0.00000 0.00018 0.00018 2.62539 R4 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R5 2.03333 0.00000 0.00000 -0.00002 -0.00002 2.03331 R6 3.81869 -0.00002 0.00000 -0.00039 -0.00039 3.81830 R7 2.03332 0.00000 0.00000 -0.00002 -0.00002 2.03330 R8 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.03000 R9 3.81894 -0.00003 0.00000 -0.00004 -0.00004 3.81890 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62535 -0.00004 0.00000 -0.00023 -0.00023 2.62513 R12 2.62530 0.00000 0.00000 -0.00007 -0.00007 2.62523 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 A1 2.06249 0.00003 0.00000 0.00071 0.00071 2.06320 A2 2.06267 0.00002 0.00000 0.00030 0.00030 2.06297 A3 2.10382 -0.00005 0.00000 -0.00123 -0.00123 2.10259 A4 2.07525 -0.00002 0.00000 -0.00081 -0.00081 2.07444 A5 2.07666 0.00001 0.00000 0.00048 0.00048 2.07714 A6 1.77732 0.00003 0.00000 0.00095 0.00095 1.77827 A7 1.98662 0.00000 0.00000 -0.00006 -0.00006 1.98656 A8 1.68277 0.00002 0.00000 0.00029 0.00029 1.68306 A9 1.75566 -0.00004 0.00000 -0.00062 -0.00062 1.75504 A10 2.07706 -0.00001 0.00000 0.00033 0.00033 2.07739 A11 2.07488 0.00001 0.00000 -0.00028 -0.00028 2.07460 A12 1.77753 0.00001 0.00000 -0.00018 -0.00018 1.77736 A13 1.98661 0.00000 0.00000 0.00020 0.00020 1.98680 A14 1.75523 0.00000 0.00000 -0.00038 -0.00038 1.75486 A15 1.68292 0.00000 0.00000 0.00010 0.00010 1.68302 A16 2.06274 -0.00001 0.00000 0.00021 0.00021 2.06295 A17 2.06277 -0.00001 0.00000 0.00015 0.00016 2.06292 A18 2.10340 0.00002 0.00000 -0.00019 -0.00020 2.10321 A19 1.77764 0.00000 0.00000 -0.00055 -0.00055 1.77710 A20 1.68309 0.00000 0.00000 -0.00031 -0.00031 1.68278 A21 1.75513 0.00000 0.00000 -0.00001 -0.00001 1.75512 A22 2.07483 0.00002 0.00000 0.00002 0.00002 2.07485 A23 2.07704 -0.00001 0.00000 0.00053 0.00053 2.07757 A24 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A25 1.77775 -0.00003 0.00000 -0.00036 -0.00036 1.77739 A26 1.75524 0.00001 0.00000 -0.00021 -0.00021 1.75503 A27 1.68276 0.00002 0.00000 0.00063 0.00063 1.68339 A28 2.07683 0.00001 0.00000 0.00014 0.00014 2.07698 A29 2.07498 0.00000 0.00000 -0.00016 -0.00016 2.07482 A30 1.98670 -0.00001 0.00000 0.00000 0.00000 1.98669 D1 2.87102 -0.00001 0.00000 -0.00045 -0.00045 2.87058 D2 0.31516 0.00000 0.00000 0.00027 0.00027 0.31544 D3 -1.59273 0.00002 0.00000 0.00020 0.00020 -1.59253 D4 -0.62452 -0.00002 0.00000 -0.00106 -0.00106 -0.62558 D5 3.10280 -0.00001 0.00000 -0.00033 -0.00033 3.10247 D6 1.19491 0.00001 0.00000 -0.00040 -0.00040 1.19451 D7 -0.31485 -0.00001 0.00000 -0.00057 -0.00057 -0.31542 D8 -2.87074 0.00000 0.00000 -0.00110 -0.00110 -2.87184 D9 1.59283 -0.00001 0.00000 -0.00101 -0.00101 1.59182 D10 -3.10245 0.00000 0.00000 -0.00005 -0.00005 -3.10250 D11 0.62484 0.00000 0.00000 -0.00057 -0.00057 0.62427 D12 -1.19477 0.00000 0.00000 -0.00048 -0.00048 -1.19526 D13 -0.95926 -0.00001 0.00000 0.00052 0.00052 -0.95875 D14 -3.10407 -0.00001 0.00000 0.00057 0.00057 -3.10350 D15 1.15878 0.00000 0.00000 0.00045 0.00045 1.15924 D16 1.15896 -0.00002 0.00000 0.00000 0.00000 1.15896 D17 -0.98585 -0.00002 0.00000 0.00006 0.00006 -0.98579 D18 -3.00618 -0.00001 0.00000 -0.00006 -0.00006 -3.00624 D19 -3.10388 -0.00002 0.00000 -0.00012 -0.00012 -3.10399 D20 1.03450 -0.00002 0.00000 -0.00006 -0.00006 1.03444 D21 -0.98583 -0.00001 0.00000 -0.00018 -0.00018 -0.98601 D22 0.95881 0.00003 0.00000 0.00213 0.00213 0.96094 D23 -1.15916 0.00001 0.00000 0.00235 0.00235 -1.15681 D24 3.10375 0.00001 0.00000 0.00251 0.00251 3.10626 D25 3.10377 0.00001 0.00000 0.00229 0.00229 3.10606 D26 0.98581 0.00000 0.00000 0.00251 0.00251 0.98832 D27 -1.03447 0.00000 0.00000 0.00267 0.00267 -1.03180 D28 -1.15913 0.00001 0.00000 0.00244 0.00244 -1.15669 D29 3.00609 0.00000 0.00000 0.00266 0.00266 3.00875 D30 0.98581 0.00000 0.00000 0.00282 0.00282 0.98863 D31 1.59289 -0.00002 0.00000 -0.00088 -0.00088 1.59201 D32 -2.87043 -0.00002 0.00000 -0.00158 -0.00158 -2.87201 D33 -0.31472 -0.00001 0.00000 -0.00073 -0.00073 -0.31545 D34 -1.19456 -0.00001 0.00000 -0.00144 -0.00144 -1.19600 D35 0.62531 -0.00001 0.00000 -0.00214 -0.00214 0.62317 D36 -3.10218 -0.00001 0.00000 -0.00129 -0.00129 -3.10346 D37 -1.59258 0.00000 0.00000 -0.00052 -0.00052 -1.59310 D38 0.31516 0.00000 0.00000 -0.00095 -0.00095 0.31421 D39 2.87102 -0.00001 0.00000 -0.00100 -0.00100 2.87002 D40 1.19487 0.00000 0.00000 0.00005 0.00005 1.19492 D41 3.10261 -0.00001 0.00000 -0.00038 -0.00038 3.10223 D42 -0.62472 -0.00001 0.00000 -0.00043 -0.00043 -0.62515 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004160 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-2.843245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762762 1.074918 0.447279 2 1 0 -0.786276 2.145084 0.554875 3 6 0 0.460577 0.466982 0.194296 4 1 0 0.550615 -0.594426 0.333195 5 1 0 1.365975 1.010591 0.400413 6 6 0 -1.950523 0.418826 0.149093 7 1 0 -2.884113 0.925479 0.320670 8 1 0 -2.003046 -0.645589 0.284100 9 6 0 -0.688792 -0.219772 -2.123352 10 1 0 -0.666341 -1.289985 -2.231016 11 6 0 -1.911691 0.389070 -1.871188 12 1 0 -2.000823 1.450746 -2.008624 13 1 0 -2.817639 -0.153418 -2.077879 14 6 0 0.499676 0.435068 -1.825632 15 1 0 1.432440 -0.073297 -1.996720 16 1 0 0.553965 1.499211 -1.962133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075818 0.000000 3 C 1.389296 2.121481 0.000000 4 H 2.127131 3.056360 1.074238 0.000000 5 H 2.130225 2.437851 1.075983 1.801501 0.000000 6 C 1.389297 2.121343 2.412004 2.704860 3.378240 7 H 2.130374 2.437870 3.378334 3.756012 4.251688 8 H 2.127223 3.056420 2.704684 2.554646 3.755897 9 C 2.879208 3.574206 2.676597 2.776890 3.479260 10 H 3.574259 4.424395 3.199846 2.922321 4.043189 11 C 2.676885 3.199363 3.146418 3.448119 4.036032 12 H 2.775879 2.920404 3.446613 4.022025 4.163235 13 H 3.479619 4.042393 4.036629 4.165682 4.999947 14 C 2.677552 3.200725 2.020559 2.392277 2.457026 15 H 3.480006 4.044076 2.457025 2.545132 2.631630 16 H 2.778320 2.923821 2.392573 3.106744 2.545532 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074228 1.801630 0.000000 9 C 2.676523 3.479121 2.775682 0.000000 10 H 3.199074 4.042017 2.920246 1.075849 0.000000 11 C 2.020873 2.457149 2.392517 1.389157 2.121226 12 H 2.392307 2.545922 3.106640 2.127256 3.056454 13 H 2.457388 2.630870 2.546516 2.130366 2.437893 14 C 3.146948 4.036973 3.447087 1.389212 2.121259 15 H 4.036228 5.000048 4.163199 2.130051 2.437233 16 H 3.449198 4.166622 4.022939 2.127284 3.056314 11 12 13 14 15 11 C 0.000000 12 H 1.074239 0.000000 13 H 1.075991 1.801478 0.000000 14 C 2.412236 2.705104 3.378539 0.000000 15 H 3.378277 3.756347 4.251609 1.075990 0.000000 16 H 2.705576 2.555671 3.756633 1.074234 1.801581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412781 0.003107 -0.277840 2 1 0 -1.804683 0.003459 -1.279737 3 6 0 -0.974174 1.208308 0.256257 4 1 0 -0.820243 1.279850 1.317000 5 1 0 -1.295390 2.128644 -0.199309 6 6 0 -0.979969 -1.203689 0.257383 7 1 0 -1.305485 -2.123031 -0.197124 8 1 0 -0.825165 -1.274791 1.318017 9 6 0 1.412293 -0.003504 0.277814 10 1 0 1.804245 -0.004920 1.279724 11 6 0 0.974241 -1.208263 -0.257370 12 1 0 0.818854 -1.278863 -1.317964 13 1 0 1.295695 -2.129139 0.196954 14 6 0 0.980284 1.203965 -0.256319 15 1 0 1.305768 2.122457 0.199957 16 1 0 0.827037 1.276795 -1.317069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911917 4.0331103 2.4716875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7593892510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 -0.000006 0.001935 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322191 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102019 -0.000094888 -0.000089456 2 1 0.000010635 0.000013965 -0.000004872 3 6 0.000070869 0.000019701 -0.000009044 4 1 0.000021076 -0.000003143 -0.000009722 5 1 0.000006531 -0.000003921 0.000021950 6 6 0.000052744 0.000076726 0.000031884 7 1 -0.000000208 -0.000003053 0.000028191 8 1 -0.000031248 0.000004632 0.000011512 9 6 -0.000073684 -0.000014236 -0.000134660 10 1 -0.000006709 0.000000139 0.000023714 11 6 -0.000018828 0.000014167 0.000032731 12 1 0.000003593 -0.000008884 -0.000033056 13 1 0.000025627 -0.000025577 -0.000001051 14 6 0.000035346 -0.000000386 0.000139301 15 1 0.000005261 0.000021011 -0.000026403 16 1 0.000001014 0.000003748 0.000018981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139301 RMS 0.000044870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091014 RMS 0.000022991 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07433 0.00433 0.01137 0.01503 0.01644 Eigenvalues --- 0.02043 0.02996 0.03283 0.03781 0.03928 Eigenvalues --- 0.04241 0.04584 0.05602 0.05900 0.06074 Eigenvalues --- 0.06169 0.06399 0.06595 0.06750 0.07400 Eigenvalues --- 0.07718 0.08744 0.10536 0.13463 0.13744 Eigenvalues --- 0.14233 0.15586 0.17981 0.34078 0.38964 Eigenvalues --- 0.39017 0.39593 0.39707 0.39800 0.39839 Eigenvalues --- 0.40295 0.40346 0.40502 0.40516 0.45059 Eigenvalues --- 0.48480 0.53511 Eigenvectors required to have negative eigenvalues: R9 R6 D36 R12 R3 1 0.54939 -0.53941 0.17599 0.15993 -0.15785 D5 R11 R2 D33 D2 1 0.15545 -0.15405 0.15185 0.14133 0.13720 RFO step: Lambda0=5.725219531D-08 Lambda=-6.00356680D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076996 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00001 0.00000 0.00006 0.00006 2.03306 R2 2.62539 0.00004 0.00000 -0.00007 -0.00007 2.62532 R3 2.62539 -0.00006 0.00000 -0.00008 -0.00008 2.62531 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03331 0.00001 0.00000 0.00001 0.00001 2.03333 R6 3.81830 -0.00004 0.00000 -0.00007 -0.00007 3.81823 R7 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R9 3.81890 0.00002 0.00000 -0.00061 -0.00061 3.81829 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62513 -0.00001 0.00000 0.00017 0.00017 2.62530 R12 2.62523 0.00009 0.00000 0.00009 0.00009 2.62532 R13 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R14 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06320 -0.00005 0.00000 -0.00040 -0.00040 2.06280 A2 2.06297 -0.00002 0.00000 -0.00018 -0.00018 2.06279 A3 2.10259 0.00008 0.00000 0.00062 0.00062 2.10321 A4 2.07444 0.00001 0.00000 0.00034 0.00034 2.07477 A5 2.07714 0.00001 0.00000 -0.00006 -0.00006 2.07708 A6 1.77827 -0.00005 0.00000 -0.00059 -0.00059 1.77768 A7 1.98656 -0.00001 0.00000 -0.00003 -0.00003 1.98653 A8 1.68306 0.00001 0.00000 0.00002 0.00002 1.68308 A9 1.75504 0.00003 0.00000 0.00017 0.00017 1.75521 A10 2.07739 0.00000 0.00000 -0.00033 -0.00033 2.07706 A11 2.07460 0.00000 0.00000 0.00017 0.00017 2.07477 A12 1.77736 -0.00002 0.00000 0.00024 0.00024 1.77760 A13 1.98680 -0.00001 0.00000 -0.00022 -0.00022 1.98658 A14 1.75486 0.00002 0.00000 0.00041 0.00041 1.75527 A15 1.68302 0.00001 0.00000 0.00003 0.00003 1.68305 A16 2.06295 0.00002 0.00000 -0.00012 -0.00012 2.06282 A17 2.06292 0.00001 0.00000 -0.00011 -0.00011 2.06281 A18 2.10321 -0.00004 0.00000 -0.00002 -0.00002 2.10319 A19 1.77710 0.00002 0.00000 0.00052 0.00052 1.77762 A20 1.68278 0.00000 0.00000 0.00030 0.00030 1.68309 A21 1.75512 0.00001 0.00000 0.00015 0.00015 1.75527 A22 2.07485 -0.00002 0.00000 -0.00007 -0.00007 2.07477 A23 2.07757 -0.00001 0.00000 -0.00050 -0.00050 2.07707 A24 1.98651 0.00001 0.00000 0.00003 0.00003 1.98654 A25 1.77739 0.00004 0.00000 0.00028 0.00028 1.77767 A26 1.75503 -0.00001 0.00000 0.00020 0.00020 1.75523 A27 1.68339 -0.00002 0.00000 -0.00030 -0.00030 1.68309 A28 2.07698 0.00001 0.00000 0.00005 0.00005 2.07702 A29 2.07482 -0.00001 0.00000 -0.00001 -0.00001 2.07480 A30 1.98669 0.00000 0.00000 -0.00015 -0.00015 1.98655 D1 2.87058 0.00001 0.00000 0.00036 0.00036 2.87093 D2 0.31544 0.00000 0.00000 -0.00007 -0.00007 0.31536 D3 -1.59253 0.00000 0.00000 0.00013 0.00013 -1.59239 D4 -0.62558 0.00002 0.00000 0.00046 0.00046 -0.62511 D5 3.10247 0.00002 0.00000 0.00003 0.00003 3.10250 D6 1.19451 0.00001 0.00000 0.00024 0.00024 1.19475 D7 -0.31542 -0.00001 0.00000 -0.00005 -0.00005 -0.31548 D8 -2.87184 0.00001 0.00000 0.00071 0.00071 -2.87113 D9 1.59182 0.00001 0.00000 0.00047 0.00047 1.59229 D10 -3.10250 -0.00002 0.00000 -0.00012 -0.00012 -3.10262 D11 0.62427 0.00000 0.00000 0.00065 0.00065 0.62492 D12 -1.19526 0.00000 0.00000 0.00041 0.00041 -1.19485 D13 -0.95875 0.00001 0.00000 -0.00054 -0.00054 -0.95928 D14 -3.10350 0.00000 0.00000 -0.00076 -0.00076 -3.10426 D15 1.15924 0.00001 0.00000 -0.00057 -0.00057 1.15867 D16 1.15896 0.00002 0.00000 -0.00033 -0.00033 1.15863 D17 -0.98579 0.00000 0.00000 -0.00055 -0.00055 -0.98634 D18 -3.00624 0.00001 0.00000 -0.00036 -0.00036 -3.00660 D19 -3.10399 0.00001 0.00000 -0.00032 -0.00032 -3.10431 D20 1.03444 -0.00001 0.00000 -0.00054 -0.00054 1.03390 D21 -0.98601 0.00000 0.00000 -0.00035 -0.00035 -0.98637 D22 0.96094 -0.00002 0.00000 -0.00138 -0.00138 0.95956 D23 -1.15681 0.00000 0.00000 -0.00154 -0.00154 -1.15834 D24 3.10626 -0.00002 0.00000 -0.00168 -0.00168 3.10458 D25 3.10606 -0.00001 0.00000 -0.00150 -0.00150 3.10456 D26 0.98832 0.00000 0.00000 -0.00165 -0.00165 0.98666 D27 -1.03180 -0.00001 0.00000 -0.00180 -0.00180 -1.03360 D28 -1.15669 -0.00002 0.00000 -0.00164 -0.00164 -1.15833 D29 3.00875 0.00000 0.00000 -0.00179 -0.00179 3.00696 D30 0.98863 -0.00002 0.00000 -0.00193 -0.00193 0.98670 D31 1.59201 0.00002 0.00000 0.00030 0.00030 1.59232 D32 -2.87201 0.00002 0.00000 0.00096 0.00096 -2.87104 D33 -0.31545 -0.00001 0.00000 -0.00002 -0.00002 -0.31547 D34 -1.19600 0.00003 0.00000 0.00112 0.00112 -1.19488 D35 0.62317 0.00004 0.00000 0.00178 0.00178 0.62494 D36 -3.10346 0.00001 0.00000 0.00079 0.00079 -3.10267 D37 -1.59310 0.00002 0.00000 0.00065 0.00065 -1.59244 D38 0.31421 0.00004 0.00000 0.00110 0.00110 0.31531 D39 2.87002 0.00002 0.00000 0.00084 0.00084 2.87087 D40 1.19492 0.00000 0.00000 -0.00016 -0.00016 1.19476 D41 3.10223 0.00002 0.00000 0.00028 0.00028 3.10251 D42 -0.62515 0.00000 0.00000 0.00003 0.00003 -0.62512 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002757 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-2.715494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762503 1.074584 0.447090 2 1 0 -0.785453 2.144794 0.554686 3 6 0 0.460784 0.466476 0.194473 4 1 0 0.550856 -0.594991 0.332911 5 1 0 1.366174 1.010003 0.400879 6 6 0 -1.950689 0.419360 0.148893 7 1 0 -2.883755 0.926938 0.320654 8 1 0 -2.004347 -0.644938 0.284441 9 6 0 -0.688666 -0.219658 -2.123648 10 1 0 -0.665833 -1.289866 -2.231286 11 6 0 -1.911869 0.388597 -1.871053 12 1 0 -2.001763 1.450093 -2.009355 13 1 0 -2.817321 -0.154767 -2.077610 14 6 0 0.499590 0.435448 -1.825436 15 1 0 1.432584 -0.072303 -1.997097 16 1 0 0.553454 1.499715 -1.961167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389259 2.121228 0.000000 4 H 2.127306 3.056358 1.074240 0.000000 5 H 2.130158 2.437397 1.075990 1.801490 0.000000 6 C 1.389254 2.121217 2.412364 2.705641 3.378451 7 H 2.130140 2.437379 3.378445 3.756723 4.251498 8 H 2.127296 3.056360 2.705588 2.556151 3.756701 9 C 2.879099 3.574000 2.676883 2.777044 3.479607 10 H 3.574027 4.424119 3.199736 2.922035 4.043110 11 C 2.676828 3.199570 3.146736 3.448176 4.036507 12 H 2.776850 2.921699 3.447970 4.022989 4.164842 13 H 3.479611 4.042951 4.036617 4.165216 5.000123 14 C 2.676892 3.199715 2.020520 2.392258 2.457145 15 H 3.479628 4.043118 2.457164 2.545503 2.631745 16 H 2.777082 2.922039 2.392270 3.106541 2.545505 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074236 1.801517 0.000000 9 C 2.676843 3.479614 2.776828 0.000000 10 H 3.199618 4.042993 2.921718 1.075849 0.000000 11 C 2.020553 2.457224 2.392259 1.389247 2.121229 12 H 2.392290 2.545691 3.106552 2.127289 3.056360 13 H 2.457232 2.631762 2.545679 2.130142 2.437410 14 C 3.146760 4.036619 3.447973 1.389261 2.121234 15 H 4.036526 5.000124 4.164832 2.130124 2.437346 16 H 3.448224 4.165236 4.023014 2.127324 3.056368 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.075989 1.801491 0.000000 14 C 2.412346 2.705567 3.378438 0.000000 15 H 3.378415 3.756671 4.251467 1.075991 0.000000 16 H 2.705646 2.556153 3.756726 1.074238 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412528 0.000109 -0.277623 2 1 0 -1.804404 0.000083 -1.279564 3 6 0 -0.976985 1.206283 0.256687 4 1 0 -0.822783 1.278251 1.317363 5 1 0 -1.300543 2.125859 -0.198775 6 6 0 -0.977214 -1.206081 0.256824 7 1 0 -1.301038 -2.125639 -0.198478 8 1 0 -0.822852 -1.277899 1.317483 9 6 0 1.412521 -0.000168 0.277635 10 1 0 1.804434 -0.000260 1.279560 11 6 0 0.976961 -1.206256 -0.256823 12 1 0 0.822624 -1.278043 -1.317487 13 1 0 1.300620 -2.125894 0.198441 14 6 0 0.977226 1.206089 -0.256695 15 1 0 1.300999 2.125574 0.198800 16 1 0 0.823053 1.278109 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907143 4.0334952 2.4715521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576792406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000014 -0.000006 -0.001138 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322469 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001941 0.000012642 -0.000008240 2 1 0.000000085 0.000002049 -0.000001615 3 6 0.000006477 -0.000014329 -0.000016089 4 1 -0.000001046 -0.000000216 0.000001330 5 1 -0.000000182 -0.000001656 0.000007069 6 6 0.000006140 -0.000007123 -0.000007438 7 1 -0.000003615 -0.000004188 0.000001334 8 1 -0.000003657 -0.000000244 0.000005868 9 6 0.000001287 -0.000005323 0.000004802 10 1 -0.000000729 -0.000001977 0.000004389 11 6 -0.000006953 0.000007643 0.000001117 12 1 -0.000000683 0.000002225 -0.000001916 13 1 -0.000002422 0.000001100 0.000000469 14 6 0.000006518 0.000003231 0.000014315 15 1 0.000003204 0.000006016 -0.000004694 16 1 -0.000002482 0.000000151 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016089 RMS 0.000005698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011032 RMS 0.000003149 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07531 0.00390 0.01039 0.01498 0.01595 Eigenvalues --- 0.01854 0.03090 0.03254 0.03772 0.03928 Eigenvalues --- 0.04211 0.04694 0.05652 0.05887 0.06081 Eigenvalues --- 0.06166 0.06401 0.06616 0.06819 0.07525 Eigenvalues --- 0.07746 0.08672 0.10433 0.13455 0.13750 Eigenvalues --- 0.14213 0.15515 0.18030 0.34125 0.38965 Eigenvalues --- 0.39017 0.39593 0.39706 0.39800 0.39839 Eigenvalues --- 0.40295 0.40346 0.40504 0.40516 0.45066 Eigenvalues --- 0.48480 0.53516 Eigenvectors required to have negative eigenvalues: R6 R9 D36 R12 R3 1 -0.54584 0.54196 0.18016 0.16156 -0.15848 R11 R2 D5 D2 D33 1 -0.15412 0.15268 0.14234 0.13465 0.13249 RFO step: Lambda0=2.077793215D-10 Lambda=-1.45744303D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011586 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62532 0.00001 0.00000 0.00001 0.00001 2.62533 R3 2.62531 0.00000 0.00000 0.00002 0.00002 2.62533 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81823 -0.00001 0.00000 -0.00008 -0.00008 3.81815 R7 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81829 -0.00001 0.00000 -0.00017 -0.00017 3.81812 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62530 0.00001 0.00000 0.00003 0.00003 2.62533 R12 2.62532 0.00001 0.00000 0.00000 0.00000 2.62533 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 A2 2.06279 0.00000 0.00000 0.00002 0.00002 2.06282 A3 2.10321 0.00000 0.00000 -0.00005 -0.00005 2.10316 A4 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A5 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07706 A6 1.77768 0.00000 0.00000 -0.00005 -0.00005 1.77764 A7 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 A8 1.68308 0.00000 0.00000 0.00005 0.00005 1.68313 A9 1.75521 0.00000 0.00000 0.00011 0.00011 1.75532 A10 2.07706 0.00000 0.00000 0.00002 0.00002 2.07708 A11 2.07477 0.00000 0.00000 -0.00005 -0.00005 2.07472 A12 1.77760 0.00000 0.00000 0.00004 0.00004 1.77764 A13 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98653 A14 1.75527 0.00000 0.00000 0.00000 0.00000 1.75527 A15 1.68305 0.00001 0.00000 0.00012 0.00012 1.68317 A16 2.06282 0.00000 0.00000 -0.00001 -0.00001 2.06281 A17 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 A18 2.10319 0.00000 0.00000 -0.00001 -0.00001 2.10318 A19 1.77762 0.00000 0.00000 0.00001 0.00001 1.77763 A20 1.68309 0.00000 0.00000 0.00004 0.00004 1.68313 A21 1.75527 0.00000 0.00000 -0.00001 -0.00001 1.75526 A22 2.07477 0.00000 0.00000 -0.00001 -0.00001 2.07476 A23 2.07707 0.00000 0.00000 0.00001 0.00001 2.07709 A24 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 A25 1.77767 0.00000 0.00000 -0.00006 -0.00006 1.77762 A26 1.75523 0.00000 0.00000 0.00006 0.00006 1.75528 A27 1.68309 0.00000 0.00000 0.00004 0.00004 1.68313 A28 2.07702 0.00000 0.00000 0.00007 0.00007 2.07709 A29 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A30 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 2.87093 0.00000 0.00000 0.00011 0.00011 2.87104 D2 0.31536 0.00000 0.00000 0.00022 0.00022 0.31559 D3 -1.59239 0.00000 0.00000 0.00013 0.00013 -1.59227 D4 -0.62511 0.00000 0.00000 0.00008 0.00008 -0.62503 D5 3.10250 0.00001 0.00000 0.00019 0.00019 3.10270 D6 1.19475 0.00001 0.00000 0.00009 0.00009 1.19484 D7 -0.31548 0.00000 0.00000 -0.00006 -0.00006 -0.31553 D8 -2.87113 0.00000 0.00000 0.00012 0.00012 -2.87100 D9 1.59229 0.00000 0.00000 -0.00003 -0.00003 1.59226 D10 -3.10262 0.00000 0.00000 -0.00003 -0.00003 -3.10264 D11 0.62492 0.00000 0.00000 0.00015 0.00015 0.62507 D12 -1.19485 -0.00001 0.00000 0.00001 0.00001 -1.19484 D13 -0.95928 0.00000 0.00000 -0.00018 -0.00018 -0.95946 D14 -3.10426 0.00000 0.00000 -0.00025 -0.00025 -3.10451 D15 1.15867 0.00000 0.00000 -0.00024 -0.00024 1.15843 D16 1.15863 0.00000 0.00000 -0.00021 -0.00021 1.15843 D17 -0.98634 0.00000 0.00000 -0.00029 -0.00029 -0.98663 D18 -3.00660 0.00000 0.00000 -0.00027 -0.00027 -3.00688 D19 -3.10431 0.00000 0.00000 -0.00018 -0.00018 -3.10449 D20 1.03390 0.00000 0.00000 -0.00026 -0.00026 1.03364 D21 -0.98637 0.00000 0.00000 -0.00025 -0.00025 -0.98661 D22 0.95956 0.00000 0.00000 -0.00009 -0.00009 0.95947 D23 -1.15834 0.00000 0.00000 -0.00009 -0.00009 -1.15843 D24 3.10458 0.00000 0.00000 -0.00008 -0.00008 3.10451 D25 3.10456 0.00000 0.00000 -0.00005 -0.00005 3.10451 D26 0.98666 0.00000 0.00000 -0.00006 -0.00006 0.98661 D27 -1.03360 0.00000 0.00000 -0.00004 -0.00004 -1.03364 D28 -1.15833 0.00000 0.00000 -0.00008 -0.00008 -1.15841 D29 3.00696 0.00000 0.00000 -0.00008 -0.00008 3.00688 D30 0.98670 0.00000 0.00000 -0.00007 -0.00007 0.98663 D31 1.59232 0.00000 0.00000 -0.00005 -0.00005 1.59226 D32 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D33 -0.31547 0.00000 0.00000 -0.00005 -0.00005 -0.31553 D34 -1.19488 0.00000 0.00000 0.00002 0.00002 -1.19486 D35 0.62494 0.00000 0.00000 0.00007 0.00007 0.62502 D36 -3.10267 0.00000 0.00000 0.00002 0.00002 -3.10265 D37 -1.59244 0.00000 0.00000 0.00017 0.00017 -1.59227 D38 0.31531 0.00000 0.00000 0.00023 0.00023 0.31554 D39 2.87087 0.00000 0.00000 0.00018 0.00018 2.87104 D40 1.19476 0.00000 0.00000 0.00009 0.00009 1.19485 D41 3.10251 0.00000 0.00000 0.00015 0.00015 3.10266 D42 -0.62512 0.00000 0.00000 0.00010 0.00010 -0.62502 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.183346D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1894 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5051 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8758 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0079 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8537 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8197 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4334 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.566 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0069 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8757 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8488 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8228 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5694 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4317 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.191 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1903 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.504 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8499 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4337 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5698 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8756 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0075 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8202 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8532 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5672 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4342 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0045 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8775 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8207 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4923 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.069 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2374 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.8163 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7603 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4539 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0754 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5034 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2315 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7668 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8052 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4599 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9628 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8607 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.3867 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.3849 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5131 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -172.2657 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.8641 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 59.238 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5146 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9785 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.3681 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8794 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8782 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5317 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2208 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.3672 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2862 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5337 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2331 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4988 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0754 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4615 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8067 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.77 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2402 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.066 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4885 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4546 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7608 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762503 1.074584 0.447090 2 1 0 -0.785453 2.144794 0.554686 3 6 0 0.460784 0.466476 0.194473 4 1 0 0.550856 -0.594991 0.332911 5 1 0 1.366174 1.010003 0.400879 6 6 0 -1.950689 0.419360 0.148893 7 1 0 -2.883755 0.926938 0.320654 8 1 0 -2.004347 -0.644938 0.284441 9 6 0 -0.688666 -0.219658 -2.123648 10 1 0 -0.665833 -1.289866 -2.231286 11 6 0 -1.911869 0.388597 -1.871053 12 1 0 -2.001763 1.450093 -2.009355 13 1 0 -2.817321 -0.154767 -2.077610 14 6 0 0.499590 0.435448 -1.825436 15 1 0 1.432584 -0.072303 -1.997097 16 1 0 0.553454 1.499715 -1.961167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389259 2.121228 0.000000 4 H 2.127306 3.056358 1.074240 0.000000 5 H 2.130158 2.437397 1.075990 1.801490 0.000000 6 C 1.389254 2.121217 2.412364 2.705641 3.378451 7 H 2.130140 2.437379 3.378445 3.756723 4.251498 8 H 2.127296 3.056360 2.705588 2.556151 3.756701 9 C 2.879099 3.574000 2.676883 2.777044 3.479607 10 H 3.574027 4.424119 3.199736 2.922035 4.043110 11 C 2.676828 3.199570 3.146736 3.448176 4.036507 12 H 2.776850 2.921699 3.447970 4.022989 4.164842 13 H 3.479611 4.042951 4.036617 4.165216 5.000123 14 C 2.676892 3.199715 2.020520 2.392258 2.457145 15 H 3.479628 4.043118 2.457164 2.545503 2.631745 16 H 2.777082 2.922039 2.392270 3.106541 2.545505 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074236 1.801517 0.000000 9 C 2.676843 3.479614 2.776828 0.000000 10 H 3.199618 4.042993 2.921718 1.075849 0.000000 11 C 2.020553 2.457224 2.392259 1.389247 2.121229 12 H 2.392290 2.545691 3.106552 2.127289 3.056360 13 H 2.457232 2.631762 2.545679 2.130142 2.437410 14 C 3.146760 4.036619 3.447973 1.389261 2.121234 15 H 4.036526 5.000124 4.164832 2.130124 2.437346 16 H 3.448224 4.165236 4.023014 2.127324 3.056368 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.075989 1.801491 0.000000 14 C 2.412346 2.705567 3.378438 0.000000 15 H 3.378415 3.756671 4.251467 1.075991 0.000000 16 H 2.705646 2.556153 3.756726 1.074238 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412528 0.000109 -0.277623 2 1 0 -1.804404 0.000083 -1.279564 3 6 0 -0.976985 1.206283 0.256687 4 1 0 -0.822783 1.278251 1.317363 5 1 0 -1.300543 2.125859 -0.198775 6 6 0 -0.977214 -1.206081 0.256824 7 1 0 -1.301038 -2.125639 -0.198478 8 1 0 -0.822852 -1.277899 1.317483 9 6 0 1.412521 -0.000168 0.277635 10 1 0 1.804434 -0.000260 1.279560 11 6 0 0.976961 -1.206256 -0.256823 12 1 0 0.822624 -1.278043 -1.317487 13 1 0 1.300620 -2.125894 0.198441 14 6 0 0.977226 1.206089 -0.256695 15 1 0 1.300999 2.125574 0.198800 16 1 0 0.823053 1.278109 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907143 4.0334952 2.4715521 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14692 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28953 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61268 1.62740 1.67686 Alpha virt. eigenvalues -- 1.77722 1.95836 2.00055 2.28245 2.30803 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303720 0.407691 0.438442 -0.049729 -0.044484 0.438457 2 H 0.407691 0.468734 -0.042378 0.002274 -0.002379 -0.042380 3 C 0.438442 -0.042378 5.373092 0.397083 0.387644 -0.112839 4 H -0.049729 0.002274 0.397083 0.474387 -0.024076 0.000555 5 H -0.044484 -0.002379 0.387644 -0.024076 0.471765 0.003385 6 C 0.438457 -0.042380 -0.112839 0.000555 0.003385 5.373098 7 H -0.044486 -0.002378 0.003385 -0.000042 -0.000062 0.387646 8 H -0.049731 0.002274 0.000556 0.001854 -0.000042 0.397084 9 C -0.052644 0.000010 -0.055789 -0.006385 0.001083 -0.055794 10 H 0.000010 0.000004 0.000217 0.000397 -0.000016 0.000216 11 C -0.055795 0.000216 -0.018452 0.000460 0.000187 0.093313 12 H -0.006388 0.000398 0.000461 -0.000005 -0.000011 -0.020999 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010547 14 C -0.055788 0.000218 0.093333 -0.021000 -0.010550 -0.018451 15 H 0.001083 -0.000016 -0.010550 -0.000563 -0.000292 0.000187 16 H -0.006385 0.000397 -0.021000 0.000959 -0.000563 0.000460 7 8 9 10 11 12 1 C -0.044486 -0.049731 -0.052644 0.000010 -0.055795 -0.006388 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 0.000398 3 C 0.003385 0.000556 -0.055789 0.000217 -0.018452 0.000461 4 H -0.000042 0.001854 -0.006385 0.000397 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387646 0.397084 -0.055794 0.000216 0.093313 -0.020999 7 H 0.471753 -0.024072 0.001083 -0.000016 -0.010547 -0.000563 8 H -0.024072 0.474380 -0.006387 0.000398 -0.021000 0.000959 9 C 0.001083 -0.006387 5.303727 0.407693 0.438455 -0.049731 10 H -0.000016 0.000398 0.407693 0.468725 -0.042378 0.002274 11 C -0.010547 -0.021000 0.438455 -0.042378 5.373105 0.397085 12 H -0.000563 0.000959 -0.049731 0.002274 0.397085 0.474385 13 H -0.000292 -0.000563 -0.044485 -0.002378 0.387645 -0.024075 14 C 0.000187 0.000461 0.438441 -0.042377 -0.112846 0.000556 15 H 0.000000 -0.000011 -0.044490 -0.002379 0.003386 -0.000042 16 H -0.000011 -0.000005 -0.049725 0.002274 0.000555 0.001854 13 14 15 16 1 C 0.001083 -0.055788 0.001083 -0.006385 2 H -0.000016 0.000218 -0.000016 0.000397 3 C 0.000187 0.093333 -0.010550 -0.021000 4 H -0.000011 -0.021000 -0.000563 0.000959 5 H 0.000000 -0.010550 -0.000292 -0.000563 6 C -0.010547 -0.018451 0.000187 0.000460 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000563 0.000461 -0.000011 -0.000005 9 C -0.044485 0.438441 -0.044490 -0.049725 10 H -0.002378 -0.042377 -0.002379 0.002274 11 C 0.387645 -0.112846 0.003386 0.000555 12 H -0.024075 0.000556 -0.000042 0.001854 13 H 0.471760 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373094 0.387643 0.397084 15 H -0.000062 0.387643 0.471773 -0.024075 16 H -0.000042 0.397084 -0.024075 0.474379 Mulliken charges: 1 1 C -0.225057 2 H 0.207332 3 C -0.433392 4 H 0.223841 5 H 0.218411 6 C -0.433391 7 H 0.218415 8 H 0.223844 9 C -0.225062 10 H 0.207335 11 C -0.433389 12 H 0.223841 13 H 0.218411 14 C -0.433390 15 H 0.218407 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017726 3 C 0.008860 6 C 0.008869 9 C -0.017726 11 C 0.008863 14 C 0.008860 Electronic spatial extent (au): = 569.9006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6420 ZZ= -36.8765 XY= 0.0009 XZ= 2.0260 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3224 ZZ= 2.0878 XY= 0.0009 XZ= 2.0260 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0009 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0009 XXZ= 0.0001 XZZ= 0.0002 YZZ= 0.0007 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6648 YYYY= -308.2235 ZZZZ= -86.4939 XXXY= 0.0063 XXXZ= 13.2410 YYYX= 0.0015 YYYZ= -0.0008 ZZZX= 2.6548 ZZZY= -0.0004 XXYY= -111.4869 XXZZ= -73.4661 YYZZ= -68.8235 XXYZ= -0.0002 YYXZ= 4.0269 ZZXY= 0.0004 N-N= 2.317576792406D+02 E-N=-1.001856222403D+03 KE= 2.312267720644D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|DD611|02-Dec-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-0.7625029001,1.0745842933,0.4470903875|H,-0.7854527 726,2.1447940205,0.5546856707|C,0.4607840534,0.4664763793,0.194472959| H,0.5508558034,-0.5949907369,0.3329113089|H,1.3661740128,1.0100026543, 0.4008788532|C,-1.950688662,0.4193604195,0.1488929126|H,-2.8837551177, 0.9269379967,0.3206541558|H,-2.0043472362,-0.6449377859,0.2844413985|C ,-0.6886655958,-0.2196583908,-2.1236479425|H,-0.6658331939,-1.28986560 84,-2.2312856631|C,-1.9118694388,0.3885973358,-1.8710526251|H,-2.00176 28519,1.450093238,-2.0093548713|H,-2.8173210128,-0.154766689,-2.077610 397|C,0.4995897034,0.4354482052,-1.825436443|H,1.4325839581,-0.0723032 571,-1.9970969286|H,0.5534537704,1.4997151253,-1.9611672556||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=3.531e-009|RMSF=5.698e- 006|Dipole=-0.0000245,-0.0000046,-0.0000345|Quadrupole=2.4673255,1.929 6087,-4.3969342,0.0134292,0.1328657,-0.1551809|PG=C01 [X(C6H10)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 18:36:28 2013. 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7625029001,1.0745842933,0.4470903875 H,0,-0.7854527726,2.1447940205,0.5546856707 C,0,0.4607840534,0.4664763793,0.194472959 H,0,0.5508558034,-0.5949907369,0.3329113089 H,0,1.3661740128,1.0100026543,0.4008788532 C,0,-1.950688662,0.4193604195,0.1488929126 H,0,-2.8837551177,0.9269379967,0.3206541558 H,0,-2.0043472362,-0.6449377859,0.2844413985 C,0,-0.6886655958,-0.2196583908,-2.1236479425 H,0,-0.6658331939,-1.2898656084,-2.2312856631 C,0,-1.9118694388,0.3885973358,-1.8710526251 H,0,-2.0017628519,1.450093238,-2.0093548713 H,0,-2.8173210128,-0.154766689,-2.077610397 C,0,0.4995897034,0.4354482052,-1.825436443 H,0,1.4325839581,-0.0723032571,-1.9970969286 H,0,0.5534537704,1.4997151253,-1.9611672556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1899 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1894 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5051 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8758 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0079 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8537 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8197 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4334 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.566 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0069 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8757 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8488 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8228 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5694 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4317 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.191 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1903 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.504 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8499 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4337 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.5698 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8756 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0075 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8202 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8532 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5672 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4342 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0045 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8775 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8207 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4923 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.069 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2374 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -35.8163 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.7603 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4539 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0754 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.5034 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2315 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7668 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8052 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4599 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9628 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.8607 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.3867 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 66.3849 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.5131 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -172.2657 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.8641 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 59.238 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.5146 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9785 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -66.3681 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.8794 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8782 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5317 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -59.2208 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.3672 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 172.2862 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5337 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2331 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4988 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -18.0754 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4615 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 35.8067 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.77 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2402 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.066 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.4885 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4546 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7608 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8168 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 -0.762503 1.074584 0.447090 2 1 0 -0.785453 2.144794 0.554686 3 6 0 0.460784 0.466476 0.194473 4 1 0 0.550856 -0.594991 0.332911 5 1 0 1.366174 1.010003 0.400879 6 6 0 -1.950689 0.419360 0.148893 7 1 0 -2.883755 0.926938 0.320654 8 1 0 -2.004347 -0.644938 0.284441 9 6 0 -0.688666 -0.219658 -2.123648 10 1 0 -0.665833 -1.289866 -2.231286 11 6 0 -1.911869 0.388597 -1.871053 12 1 0 -2.001763 1.450093 -2.009355 13 1 0 -2.817321 -0.154767 -2.077610 14 6 0 0.499590 0.435448 -1.825436 15 1 0 1.432584 -0.072303 -1.997097 16 1 0 0.553454 1.499715 -1.961167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389259 2.121228 0.000000 4 H 2.127306 3.056358 1.074240 0.000000 5 H 2.130158 2.437397 1.075990 1.801490 0.000000 6 C 1.389254 2.121217 2.412364 2.705641 3.378451 7 H 2.130140 2.437379 3.378445 3.756723 4.251498 8 H 2.127296 3.056360 2.705588 2.556151 3.756701 9 C 2.879099 3.574000 2.676883 2.777044 3.479607 10 H 3.574027 4.424119 3.199736 2.922035 4.043110 11 C 2.676828 3.199570 3.146736 3.448176 4.036507 12 H 2.776850 2.921699 3.447970 4.022989 4.164842 13 H 3.479611 4.042951 4.036617 4.165216 5.000123 14 C 2.676892 3.199715 2.020520 2.392258 2.457145 15 H 3.479628 4.043118 2.457164 2.545503 2.631745 16 H 2.777082 2.922039 2.392270 3.106541 2.545505 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074236 1.801517 0.000000 9 C 2.676843 3.479614 2.776828 0.000000 10 H 3.199618 4.042993 2.921718 1.075849 0.000000 11 C 2.020553 2.457224 2.392259 1.389247 2.121229 12 H 2.392290 2.545691 3.106552 2.127289 3.056360 13 H 2.457232 2.631762 2.545679 2.130142 2.437410 14 C 3.146760 4.036619 3.447973 1.389261 2.121234 15 H 4.036526 5.000124 4.164832 2.130124 2.437346 16 H 3.448224 4.165236 4.023014 2.127324 3.056368 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.075989 1.801491 0.000000 14 C 2.412346 2.705567 3.378438 0.000000 15 H 3.378415 3.756671 4.251467 1.075991 0.000000 16 H 2.705646 2.556153 3.756726 1.074238 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412528 0.000109 -0.277623 2 1 0 -1.804404 0.000083 -1.279564 3 6 0 -0.976985 1.206283 0.256687 4 1 0 -0.822783 1.278251 1.317363 5 1 0 -1.300543 2.125859 -0.198775 6 6 0 -0.977214 -1.206081 0.256824 7 1 0 -1.301038 -2.125639 -0.198478 8 1 0 -0.822852 -1.277899 1.317483 9 6 0 1.412521 -0.000168 0.277635 10 1 0 1.804434 -0.000260 1.279560 11 6 0 0.976961 -1.206256 -0.256823 12 1 0 0.822624 -1.278043 -1.317487 13 1 0 1.300620 -2.125894 0.198441 14 6 0 0.977226 1.206089 -0.256695 15 1 0 1.300999 2.125574 0.198800 16 1 0 0.823053 1.278109 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907143 4.0334952 2.4715521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576792406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\first approach\chair opt+freq 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322469 A.U. after 1 cycles NFock= 1 Conv=0.94D-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 canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.08D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.41D-12 7.21D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.82D-13 2.84D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-14 7.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 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= 1.45D+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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 301 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14692 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28953 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61268 1.62740 1.67686 Alpha virt. eigenvalues -- 1.77722 1.95836 2.00055 2.28245 2.30803 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303720 0.407691 0.438442 -0.049729 -0.044484 0.438457 2 H 0.407691 0.468734 -0.042378 0.002274 -0.002379 -0.042380 3 C 0.438442 -0.042378 5.373092 0.397083 0.387644 -0.112839 4 H -0.049729 0.002274 0.397083 0.474387 -0.024076 0.000555 5 H -0.044484 -0.002379 0.387644 -0.024076 0.471765 0.003385 6 C 0.438457 -0.042380 -0.112839 0.000555 0.003385 5.373098 7 H -0.044486 -0.002378 0.003385 -0.000042 -0.000062 0.387646 8 H -0.049731 0.002274 0.000556 0.001854 -0.000042 0.397084 9 C -0.052644 0.000010 -0.055789 -0.006385 0.001083 -0.055794 10 H 0.000010 0.000004 0.000217 0.000397 -0.000016 0.000216 11 C -0.055795 0.000216 -0.018452 0.000460 0.000187 0.093313 12 H -0.006388 0.000398 0.000461 -0.000005 -0.000011 -0.020999 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010547 14 C -0.055788 0.000218 0.093333 -0.021000 -0.010550 -0.018451 15 H 0.001083 -0.000016 -0.010550 -0.000563 -0.000292 0.000187 16 H -0.006385 0.000397 -0.021000 0.000959 -0.000563 0.000460 7 8 9 10 11 12 1 C -0.044486 -0.049731 -0.052644 0.000010 -0.055795 -0.006388 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 0.000398 3 C 0.003385 0.000556 -0.055789 0.000217 -0.018452 0.000461 4 H -0.000042 0.001854 -0.006385 0.000397 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387646 0.397084 -0.055794 0.000216 0.093313 -0.020999 7 H 0.471753 -0.024072 0.001083 -0.000016 -0.010547 -0.000563 8 H -0.024072 0.474380 -0.006387 0.000398 -0.021000 0.000959 9 C 0.001083 -0.006387 5.303727 0.407693 0.438455 -0.049731 10 H -0.000016 0.000398 0.407693 0.468725 -0.042378 0.002274 11 C -0.010547 -0.021000 0.438455 -0.042378 5.373105 0.397085 12 H -0.000563 0.000959 -0.049731 0.002274 0.397085 0.474385 13 H -0.000292 -0.000563 -0.044485 -0.002378 0.387645 -0.024075 14 C 0.000187 0.000461 0.438441 -0.042377 -0.112846 0.000556 15 H 0.000000 -0.000011 -0.044490 -0.002379 0.003386 -0.000042 16 H -0.000011 -0.000005 -0.049725 0.002274 0.000555 0.001854 13 14 15 16 1 C 0.001083 -0.055788 0.001083 -0.006385 2 H -0.000016 0.000218 -0.000016 0.000397 3 C 0.000187 0.093333 -0.010550 -0.021000 4 H -0.000011 -0.021000 -0.000563 0.000959 5 H 0.000000 -0.010550 -0.000292 -0.000563 6 C -0.010547 -0.018451 0.000187 0.000460 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000563 0.000461 -0.000011 -0.000005 9 C -0.044485 0.438441 -0.044490 -0.049725 10 H -0.002378 -0.042377 -0.002379 0.002274 11 C 0.387645 -0.112846 0.003386 0.000555 12 H -0.024075 0.000556 -0.000042 0.001854 13 H 0.471760 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373094 0.387643 0.397084 15 H -0.000062 0.387643 0.471773 -0.024075 16 H -0.000042 0.397084 -0.024075 0.474379 Mulliken charges: 1 1 C -0.225057 2 H 0.207332 3 C -0.433392 4 H 0.223841 5 H 0.218411 6 C -0.433391 7 H 0.218415 8 H 0.223844 9 C -0.225062 10 H 0.207335 11 C -0.433389 12 H 0.223841 13 H 0.218411 14 C -0.433390 15 H 0.218407 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017726 3 C 0.008860 6 C 0.008869 9 C -0.017726 11 C 0.008863 14 C 0.008860 APT charges: 1 1 C -0.212415 2 H 0.027440 3 C 0.084191 4 H -0.009716 5 H 0.018007 6 C 0.084188 7 H 0.018020 8 H -0.009711 9 C -0.212413 10 H 0.027443 11 C 0.084186 12 H -0.009717 13 H 0.018014 14 C 0.084197 15 H 0.018000 16 H -0.009713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184975 3 C 0.092482 6 C 0.092497 9 C -0.184971 11 C 0.092484 14 C 0.092483 Electronic spatial extent (au): = 569.9006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6420 ZZ= -36.8765 XY= 0.0009 XZ= 2.0260 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3224 ZZ= 2.0878 XY= 0.0009 XZ= 2.0260 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0009 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0009 XXZ= 0.0001 XZZ= 0.0002 YZZ= 0.0007 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6648 YYYY= -308.2235 ZZZZ= -86.4939 XXXY= 0.0063 XXXZ= 13.2410 YYYX= 0.0015 YYYZ= -0.0008 ZZZX= 2.6548 ZZZY= -0.0004 XXYY= -111.4869 XXZZ= -73.4661 YYZZ= -68.8235 XXYZ= -0.0002 YYXZ= 4.0269 ZZXY= 0.0004 N-N= 2.317576792406D+02 E-N=-1.001856222548D+03 KE= 2.312267721137D+02 Exact polarizability: 64.162 0.001 70.941 5.801 -0.001 49.763 Approx polarizability: 63.867 0.001 69.193 7.398 -0.001 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9333 -2.7436 -0.0005 0.0004 0.0005 0.8094 Low frequencies --- 1.6458 209.5099 395.9445 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0429840 2.5564965 0.4527029 Diagonal vibrational hyperpolarizability: 0.0016704 0.0096794 0.0014048 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 -- -817.9333 209.5099 395.9445 Red. masses -- 9.8841 2.2190 6.7653 Frc consts -- 3.8960 0.0574 0.6249 IR Inten -- 5.8535 1.5747 0.0000 Raman Activ -- 0.0000 0.0000 16.9197 Depolar (P) -- 0.2706 0.3983 0.3835 Depolar (U) -- 0.4259 0.5697 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1853 422.0042 497.0488 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3572 0.0000 Raman Activ -- 17.2234 0.0001 3.8813 Depolar (P) -- 0.7500 0.7499 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 13 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0585 574.7670 876.1832 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5133 0.7251 IR Inten -- 1.2909 0.0000 171.6784 Raman Activ -- 0.0000 36.2009 0.0004 Depolar (P) -- 0.7497 0.7495 0.7235 Depolar (U) -- 0.8570 0.8568 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6336 905.2309 909.6419 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0070 30.1940 0.0000 Raman Activ -- 9.7554 0.0000 0.7399 Depolar (P) -- 0.7223 0.5785 0.7500 Depolar (U) -- 0.8388 0.7330 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 5 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 12 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.30 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1421 1087.1928 1097.1451 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4860 0.0000 38.4258 Raman Activ -- 0.0000 36.3814 0.0000 Depolar (P) -- 0.2125 0.1282 0.3666 Depolar (U) -- 0.3505 0.2272 0.5365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 5 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4294 1135.3605 1137.2759 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7605 1.2932 0.7820 IR Inten -- 0.0000 4.2890 2.7749 Raman Activ -- 3.5577 0.0000 0.0000 Depolar (P) -- 0.7500 0.6196 0.4641 Depolar (U) -- 0.8571 0.7652 0.6340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 5 1 0.26 0.16 0.10 0.31 0.27 0.09 -0.24 -0.12 -0.06 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9187 1221.9377 1247.3246 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9724 12.5914 7.7137 Depolar (P) -- 0.6644 0.0862 0.7500 Depolar (U) -- 0.7983 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 5 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 13 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1144 1367.8726 1391.5475 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2697 1.6089 2.1358 IR Inten -- 6.2046 2.9380 0.0000 Raman Activ -- 0.0000 0.0000 23.8787 Depolar (P) -- 0.7500 0.6858 0.2107 Depolar (U) -- 0.8571 0.8136 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9115 1414.4116 1575.2450 Red. masses -- 1.3654 1.9620 1.4006 Frc consts -- 1.6037 2.3126 2.0476 IR Inten -- 0.0000 1.1728 4.9116 Raman Activ -- 26.1113 0.0001 0.0000 Depolar (P) -- 0.7500 0.7491 0.6193 Depolar (U) -- 0.8571 0.8565 0.7649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9649 1677.7142 1679.4482 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8903 2.3754 2.0327 IR Inten -- 0.0000 0.1982 11.5201 Raman Activ -- 18.3150 0.0000 0.0002 Depolar (P) -- 0.7500 0.5770 0.7468 Depolar (U) -- 0.8571 0.7318 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 5 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6950 1732.0244 3299.2150 Red. masses -- 1.2186 2.5175 1.0604 Frc consts -- 2.0281 4.4496 6.8008 IR Inten -- 0.0001 0.0000 18.9931 Raman Activ -- 18.7553 3.3353 0.0283 Depolar (P) -- 0.7470 0.7500 0.7496 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 5 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.31 0.16 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 13 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.31 0.16 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7062 3304.0112 3306.0704 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.0110 0.0010 42.1552 Raman Activ -- 48.6491 148.8929 0.0029 Depolar (P) -- 0.7500 0.2693 0.3626 Depolar (U) -- 0.8571 0.4243 0.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.06 0.02 0.33 5 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.33 13 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8957 3319.4794 3372.5291 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4695 IR Inten -- 26.5868 0.0001 6.2407 Raman Activ -- 0.0010 320.2338 0.0012 Depolar (P) -- 0.1351 0.1413 0.6362 Depolar (U) -- 0.2380 0.2476 0.7776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 5 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 13 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1576 3378.5199 3383.0368 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4890 7.4996 IR Inten -- 0.0001 0.0005 43.2898 Raman Activ -- 124.7937 93.2373 0.0010 Depolar (P) -- 0.6437 0.7500 0.7437 Depolar (U) -- 0.7832 0.8571 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 5 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 13 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - 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 -- 393.12863 447.43854 730.20562 X 0.99990 0.00006 0.01383 Y -0.00006 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59071 4.03350 2.47155 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.1 (Joules/Mol) 95.77202 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.68 603.11 607.17 715.14 (Kelvin) 759.76 826.96 1260.63 1261.28 1302.42 1308.77 1466.32 1564.23 1578.55 1593.34 1633.53 1636.28 1676.06 1758.09 1794.62 1823.09 1968.06 2002.12 2031.42 2035.02 2266.42 2310.62 2413.85 2416.35 2418.14 2491.99 4746.83 4747.54 4753.73 4756.69 4772.27 4775.98 4852.31 4860.41 4860.93 4867.43 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 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 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813929D-57 -57.089413 -131.453232 Total V=0 0.129385D+14 13.111884 30.191228 Vib (Bot) 0.217063D-69 -69.663414 -160.405938 Vib (Bot) 1 0.948190D+00 -0.023104 -0.053200 Vib (Bot) 2 0.451487D+00 -0.345355 -0.795208 Vib (Bot) 3 0.419143D+00 -0.377638 -0.869543 Vib (Bot) 4 0.415446D+00 -0.381485 -0.878402 Vib (Bot) 5 0.331523D+00 -0.479486 -1.104058 Vib (Bot) 6 0.303410D+00 -0.517971 -1.192672 Vib (Bot) 7 0.266508D+00 -0.574290 -1.322351 Vib (V=0) 0.345051D+01 0.537883 1.238522 Vib (V=0) 1 0.157194D+01 0.196437 0.452313 Vib (V=0) 2 0.117368D+01 0.069549 0.160142 Vib (V=0) 3 0.115244D+01 0.061619 0.141883 Vib (V=0) 4 0.115007D+01 0.060726 0.139826 Vib (V=0) 5 0.109992D+01 0.041362 0.095240 Vib (V=0) 6 0.108486D+01 0.035372 0.081448 Vib (V=0) 7 0.106659D+01 0.027998 0.064469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128293D+06 5.108203 11.762072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001946 0.000012638 -0.000008242 2 1 0.000000086 0.000002052 -0.000001614 3 6 0.000006479 -0.000014331 -0.000016094 4 1 -0.000001047 -0.000000216 0.000001330 5 1 -0.000000180 -0.000001654 0.000007071 6 6 0.000006139 -0.000007127 -0.000007436 7 1 -0.000003614 -0.000004187 0.000001335 8 1 -0.000003656 -0.000000242 0.000005867 9 6 0.000001280 -0.000005326 0.000004802 10 1 -0.000000729 -0.000001974 0.000004390 11 6 -0.000006949 0.000007640 0.000001113 12 1 -0.000000684 0.000002226 -0.000001916 13 1 -0.000002421 0.000001101 0.000000471 14 6 0.000006518 0.000003228 0.000014319 15 1 0.000003205 0.000006016 -0.000004694 16 1 -0.000002481 0.000000154 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016094 RMS 0.000005698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011035 RMS 0.000003150 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02899 0.03079 0.04509 0.04661 Eigenvalues --- 0.04988 0.05229 0.06163 0.06298 0.06413 Eigenvalues --- 0.06666 0.06715 0.06839 0.07154 0.08321 Eigenvalues --- 0.08363 0.08702 0.10409 0.12713 0.13932 Eigenvalues --- 0.16253 0.17254 0.18086 0.36656 0.38834 Eigenvalues --- 0.38929 0.39060 0.39133 0.39256 0.39261 Eigenvalues --- 0.39641 0.39718 0.39823 0.39824 0.47165 Eigenvalues --- 0.51477 0.54404 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R3 1 0.55169 -0.55167 0.14747 0.14747 -0.14746 R11 D5 D36 D10 D41 1 -0.14746 0.11264 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 57.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012239 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R3 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81823 -0.00001 0.00000 -0.00017 -0.00017 3.81806 R7 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81829 -0.00001 0.00000 -0.00023 -0.00023 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R12 2.62532 0.00001 0.00000 0.00001 0.00001 2.62534 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A2 2.06279 0.00000 0.00000 0.00003 0.00003 2.06283 A3 2.10321 0.00000 0.00000 -0.00007 -0.00007 2.10314 A4 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A5 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A6 1.77768 0.00000 0.00000 -0.00006 -0.00006 1.77762 A7 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A8 1.68308 0.00000 0.00000 0.00008 0.00008 1.68316 A9 1.75521 0.00000 0.00000 0.00008 0.00008 1.75528 A10 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A11 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A12 1.77760 0.00000 0.00000 0.00003 0.00003 1.77762 A13 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A14 1.75527 0.00000 0.00000 0.00002 0.00002 1.75528 A15 1.68305 0.00001 0.00000 0.00011 0.00011 1.68316 A16 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 2.10319 0.00000 0.00000 -0.00005 -0.00005 2.10314 A19 1.77762 0.00000 0.00000 0.00001 0.00001 1.77762 A20 1.68309 0.00000 0.00000 0.00007 0.00007 1.68316 A21 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A22 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A23 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A24 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A25 1.77767 0.00000 0.00000 -0.00005 -0.00005 1.77762 A26 1.75523 0.00000 0.00000 0.00006 0.00006 1.75528 A27 1.68309 0.00000 0.00000 0.00007 0.00007 1.68316 A28 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A29 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A30 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D2 0.31536 0.00000 0.00000 0.00020 0.00020 0.31556 D3 -1.59239 0.00000 0.00000 0.00015 0.00015 -1.59224 D4 -0.62511 0.00000 0.00000 0.00008 0.00008 -0.62503 D5 3.10250 0.00001 0.00000 0.00018 0.00018 3.10268 D6 1.19475 0.00001 0.00000 0.00013 0.00013 1.19487 D7 -0.31548 0.00000 0.00000 -0.00009 -0.00009 -0.31556 D8 -2.87113 0.00000 0.00000 0.00009 0.00009 -2.87103 D9 1.59229 0.00000 0.00000 -0.00005 -0.00005 1.59224 D10 -3.10262 0.00000 0.00000 -0.00007 -0.00007 -3.10268 D11 0.62492 0.00000 0.00000 0.00011 0.00011 0.62503 D12 -1.19485 -0.00001 0.00000 -0.00002 -0.00002 -1.19487 D13 -0.95928 0.00000 0.00000 -0.00022 -0.00022 -0.95950 D14 -3.10426 0.00000 0.00000 -0.00028 -0.00028 -3.10453 D15 1.15867 0.00000 0.00000 -0.00027 -0.00027 1.15839 D16 1.15863 0.00000 0.00000 -0.00024 -0.00024 1.15839 D17 -0.98634 0.00000 0.00000 -0.00030 -0.00030 -0.98664 D18 -3.00660 0.00000 0.00000 -0.00030 -0.00030 -3.00690 D19 -3.10431 0.00000 0.00000 -0.00022 -0.00022 -3.10453 D20 1.03390 0.00000 0.00000 -0.00028 -0.00028 1.03362 D21 -0.98637 0.00000 0.00000 -0.00028 -0.00028 -0.98664 D22 0.95956 0.00000 0.00000 -0.00006 -0.00006 0.95950 D23 -1.15834 0.00000 0.00000 -0.00005 -0.00005 -1.15839 D24 3.10458 0.00000 0.00000 -0.00005 -0.00005 3.10453 D25 3.10456 0.00000 0.00000 -0.00003 -0.00003 3.10453 D26 0.98666 0.00000 0.00000 -0.00002 -0.00002 0.98664 D27 -1.03360 0.00000 0.00000 -0.00002 -0.00002 -1.03362 D28 -1.15833 0.00000 0.00000 -0.00007 -0.00007 -1.15839 D29 3.00696 0.00000 0.00000 -0.00006 -0.00006 3.00690 D30 0.98670 0.00000 0.00000 -0.00006 -0.00006 0.98664 D31 1.59232 0.00000 0.00000 -0.00007 -0.00007 1.59224 D32 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D33 -0.31547 0.00000 0.00000 -0.00009 -0.00009 -0.31556 D34 -1.19488 0.00000 0.00000 0.00000 0.00000 -1.19487 D35 0.62494 0.00000 0.00000 0.00009 0.00009 0.62503 D36 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D37 -1.59244 0.00000 0.00000 0.00020 0.00020 -1.59224 D38 0.31531 0.00000 0.00000 0.00025 0.00025 0.31556 D39 2.87087 0.00000 0.00000 0.00017 0.00017 2.87103 D40 1.19476 0.00000 0.00000 0.00012 0.00012 1.19487 D41 3.10251 0.00000 0.00000 0.00017 0.00017 3.10268 D42 -0.62512 0.00000 0.00000 0.00009 0.00009 -0.62503 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-8.556510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1894 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5051 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8758 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0079 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8537 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8197 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4334 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.566 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0069 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8757 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8488 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8228 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5694 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4317 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.191 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1903 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.504 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8499 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4337 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5698 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8756 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0075 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8202 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8532 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5672 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4342 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0045 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8775 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8207 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4923 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.069 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2374 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.8163 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7603 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4539 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0754 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5034 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2315 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7668 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8052 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4599 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9628 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8607 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.3867 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.3849 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5131 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -172.2657 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.8641 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 59.238 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5146 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9785 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.3681 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8794 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8782 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5317 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2208 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.3672 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2862 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5337 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2331 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4988 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0754 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4615 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8067 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.77 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2402 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.066 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4885 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4546 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7608 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RHF|3-21G|C6H10|DD611|02-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.7625029001,1.0745842933,0.4470903875|H,-0.7 854527726,2.1447940205,0.5546856707|C,0.4607840534,0.4664763793,0.1944 72959|H,0.5508558034,-0.5949907369,0.3329113089|H,1.3661740128,1.01000 26543,0.4008788532|C,-1.950688662,0.4193604195,0.1488929126|H,-2.88375 51177,0.9269379967,0.3206541558|H,-2.0043472362,-0.6449377859,0.284441 3985|C,-0.6886655958,-0.2196583908,-2.1236479425|H,-0.6658331939,-1.28 98656084,-2.2312856631|C,-1.9118694388,0.3885973358,-1.8710526251|H,-2 .0017628519,1.450093238,-2.0093548713|H,-2.8173210128,-0.154766689,-2. 077610397|C,0.4995897034,0.4354482052,-1.825436443|H,1.4325839581,-0.0 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 18:36:35 2013.