Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 640. 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 18-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny. 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 -2.12325 -2.69026 -1.87594 H -2.06704 -3.75319 -1.7209 C -3.17706 -2.00379 -1.28746 H -3.91405 -2.51108 -0.69655 H -3.28405 -0.94196 -1.40794 C -1.13724 -2.09485 -2.65139 H -0.34298 -2.6705 -3.08435 H -1.14232 -1.03757 -2.84 C -3.57856 -1.87519 -3.70513 H -3.63477 -0.81227 -3.86017 C -2.52475 -2.56167 -4.29361 H -1.78777 -2.05438 -4.88452 H -2.41776 -3.6235 -4.17314 C -4.56457 -2.47061 -2.92968 H -5.35883 -1.89496 -2.49672 H -4.55949 -3.52789 -2.74107 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and C6 Dist= 4.40D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H4 Dist= 4.40D+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) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.3263 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.3263 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 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) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 93.2896 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 93.6252 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(1,6,11) 82.9942 calculate D2E/DX2 analytically ! ! A12 A(1,6,12) 110.1806 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 92.9719 calculate D2E/DX2 analytically ! ! A15 A(7,6,12) 80.1461 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 94.2905 calculate D2E/DX2 analytically ! ! A17 A(8,6,12) 79.2203 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 93.2896 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 93.6252 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A26 A(3,14,9) 82.9942 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 92.9719 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 94.2905 calculate D2E/DX2 analytically ! ! A29 A(4,14,9) 110.1806 calculate D2E/DX2 analytically ! ! A30 A(4,14,15) 80.1461 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 79.2203 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -83.7606 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 96.2394 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) 89.2061 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) 90.6225 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -90.7939 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,12) -89.3775 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -55.8254 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -177.1276 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 65.0373 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,9) 65.6668 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,15) -55.6353 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) -173.4705 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,9) 55.8254 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,13) -65.6668 calculate D2E/DX2 analytically ! ! D23 D(7,6,11,9) 177.1276 calculate D2E/DX2 analytically ! ! D24 D(7,6,11,13) 55.6353 calculate D2E/DX2 analytically ! ! D25 D(8,6,11,9) -65.0373 calculate D2E/DX2 analytically ! ! D26 D(8,6,11,13) 173.4705 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,6) 83.7606 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,6) -96.2394 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,3) -89.2061 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,4) -90.6225 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) -180.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,3) 90.7939 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,4) 89.3775 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 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= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123254 -2.690263 -1.875940 2 1 0 -2.067040 -3.753190 -1.720905 3 6 0 -3.177061 -2.003787 -1.287461 4 1 0 -3.914046 -2.511078 -0.696549 5 1 0 -3.284048 -0.941959 -1.407935 6 6 0 -1.137240 -2.094847 -2.651392 7 1 0 -0.342983 -2.670495 -3.084349 8 1 0 -1.142325 -1.037568 -2.840004 9 6 0 -3.578558 -1.875195 -3.705134 10 1 0 -3.634772 -0.812269 -3.860169 11 6 0 -2.524750 -2.561672 -4.293613 12 1 0 -1.787766 -2.054380 -4.884525 13 1 0 -2.417764 -3.623500 -4.173139 14 6 0 -4.564571 -2.470611 -2.929682 15 1 0 -5.358829 -1.894963 -2.496725 16 1 0 -4.559487 -3.527890 -2.741070 --------------------------------------------------------------------- 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 2.151745 2.450220 1.072225 0.000000 5 H 2.150126 3.079299 1.073983 1.834422 0.000000 6 C 1.388549 2.116703 2.455498 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801061 8 H 2.150126 3.079299 2.735712 3.801061 2.578166 9 C 2.475520 3.122294 2.454156 3.093296 2.496956 10 H 3.122294 3.960209 2.871940 3.601727 2.480580 11 C 2.454156 2.871940 3.126292 3.856368 3.395164 12 H 3.093296 3.601727 3.856368 4.718981 3.944999 13 H 2.496956 2.480580 3.395164 3.944999 3.948096 14 C 2.668080 3.056765 2.200000 2.326307 2.508432 15 H 3.389221 3.858857 2.496852 2.389064 2.529505 16 H 2.717591 2.702553 2.519320 2.372882 3.176639 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 2.668080 3.389221 2.717591 0.000000 10 H 3.056765 3.858857 2.702553 1.075643 0.000000 11 C 2.200000 2.496852 2.519320 1.388549 2.116703 12 H 2.326307 2.389064 2.372882 2.151745 2.450220 13 H 2.508432 2.529505 3.176639 2.150126 3.079299 14 C 3.459081 4.229147 3.711257 1.388549 2.116703 15 H 4.229147 5.109350 4.316465 2.151745 2.450220 16 H 3.711257 4.316465 4.229479 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455498 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801061 1.072225 0.000000 16 H 2.735712 3.801061 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727652 -0.407534 0.914597 2 1 0 0.783866 -1.470460 1.069632 3 6 0 -0.326155 0.278943 1.503076 4 1 0 -1.063140 -0.228349 2.093988 5 1 0 -0.433142 1.340771 1.382602 6 6 0 1.713666 0.187882 0.139145 7 1 0 2.507923 -0.387766 -0.293812 8 1 0 1.708581 1.245161 -0.049467 9 6 0 -0.727652 0.407534 -0.914597 10 1 0 -0.783866 1.470460 -1.069632 11 6 0 0.326155 -0.278943 -1.503076 12 1 0 1.063140 0.228349 -2.093988 13 1 0 0.433142 -1.340771 -1.382602 14 6 0 -1.713666 -0.187882 -0.139145 15 1 0 -2.507923 0.387766 0.293812 16 1 0 -1.708581 -1.245161 0.049467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7158415 3.9696563 2.5495149 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8033813172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554409618 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.84D-02 1.11D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.63D-03 2.42D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.20D-05 1.60D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.00D-07 1.73D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 8.10D-09 1.77D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 7.91D-11 1.59D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.60D-13 1.65D-07. 6 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.84D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 174 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17922 -11.17900 -11.16207 -11.16184 -11.15309 Alpha occ. eigenvalues -- -11.15256 -1.10425 -1.02443 -0.95376 -0.87167 Alpha occ. eigenvalues -- -0.76072 -0.76045 -0.65196 -0.63840 -0.61528 Alpha occ. eigenvalues -- -0.58243 -0.54275 -0.51690 -0.50483 -0.49655 Alpha occ. eigenvalues -- -0.49284 -0.29031 -0.26707 Alpha virt. eigenvalues -- 0.13033 0.20386 0.26520 0.27141 0.27586 Alpha virt. eigenvalues -- 0.29700 0.32862 0.33637 0.36659 0.37706 Alpha virt. eigenvalues -- 0.38258 0.38583 0.43178 0.52690 0.55373 Alpha virt. eigenvalues -- 0.57554 0.61554 0.88230 0.88517 0.91958 Alpha virt. eigenvalues -- 0.95048 0.95953 1.00688 1.04542 1.05677 Alpha virt. eigenvalues -- 1.06230 1.09119 1.12117 1.14554 1.19185 Alpha virt. eigenvalues -- 1.21686 1.29553 1.30291 1.32600 1.35112 Alpha virt. eigenvalues -- 1.35567 1.37663 1.41888 1.42152 1.42776 Alpha virt. eigenvalues -- 1.48404 1.56669 1.59516 1.64807 1.73914 Alpha virt. eigenvalues -- 1.81241 1.84500 2.11971 2.22470 2.26370 Alpha virt. eigenvalues -- 2.74186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392475 0.405326 0.475177 -0.046044 -0.051868 0.463723 2 H 0.405326 0.452446 -0.037694 -0.001366 0.001869 -0.039567 3 C 0.475177 -0.037694 5.396931 0.394332 0.401006 -0.094654 4 H -0.046044 -0.001366 0.394332 0.455625 -0.020164 0.002400 5 H -0.051868 0.001869 0.401006 -0.020164 0.466157 0.001685 6 C 0.463723 -0.039567 -0.094654 0.002400 0.001685 5.333831 7 H -0.046122 -0.001293 0.002387 -0.000044 0.000012 0.390579 8 H -0.050085 0.001832 0.001873 0.000007 0.001405 0.396125 9 C -0.139303 0.001213 -0.092307 -0.000279 -0.004572 -0.052701 10 H 0.001213 0.000007 0.000370 0.000018 0.000514 0.000552 11 C -0.092307 0.000370 -0.029552 0.000281 0.000842 0.040635 12 H -0.000279 0.000018 0.000281 -0.000001 -0.000010 -0.009063 13 H -0.004572 0.000514 0.000842 -0.000010 0.000006 -0.012447 14 C -0.052701 0.000552 0.040635 -0.009063 -0.012447 -0.008801 15 H 0.000943 0.000004 -0.005616 -0.001152 -0.000103 0.000008 16 H -0.001323 0.000630 -0.010441 -0.000786 0.000669 0.000223 7 8 9 10 11 12 1 C -0.046122 -0.050085 -0.139303 0.001213 -0.092307 -0.000279 2 H -0.001293 0.001832 0.001213 0.000007 0.000370 0.000018 3 C 0.002387 0.001873 -0.092307 0.000370 -0.029552 0.000281 4 H -0.000044 0.000007 -0.000279 0.000018 0.000281 -0.000001 5 H 0.000012 0.001405 -0.004572 0.000514 0.000842 -0.000010 6 C 0.390579 0.396125 -0.052701 0.000552 0.040635 -0.009063 7 H 0.451016 -0.020550 0.000943 0.000004 -0.005616 -0.001152 8 H -0.020550 0.456378 -0.001323 0.000630 -0.010441 -0.000786 9 C 0.000943 -0.001323 5.392475 0.405326 0.475177 -0.046044 10 H 0.000004 0.000630 0.405326 0.452446 -0.037694 -0.001366 11 C -0.005616 -0.010441 0.475177 -0.037694 5.396931 0.394332 12 H -0.001152 -0.000786 -0.046044 -0.001366 0.394332 0.455625 13 H -0.000103 0.000669 -0.051868 0.001869 0.401006 -0.020164 14 C 0.000008 0.000223 0.463723 -0.039567 -0.094654 0.002400 15 H 0.000000 0.000000 -0.046122 -0.001293 0.002387 -0.000044 16 H 0.000000 0.000007 -0.050085 0.001832 0.001873 0.000007 13 14 15 16 1 C -0.004572 -0.052701 0.000943 -0.001323 2 H 0.000514 0.000552 0.000004 0.000630 3 C 0.000842 0.040635 -0.005616 -0.010441 4 H -0.000010 -0.009063 -0.001152 -0.000786 5 H 0.000006 -0.012447 -0.000103 0.000669 6 C -0.012447 -0.008801 0.000008 0.000223 7 H -0.000103 0.000008 0.000000 0.000000 8 H 0.000669 0.000223 0.000000 0.000007 9 C -0.051868 0.463723 -0.046122 -0.050085 10 H 0.001869 -0.039567 -0.001293 0.001832 11 C 0.401006 -0.094654 0.002387 0.001873 12 H -0.020164 0.002400 -0.000044 0.000007 13 H 0.466157 0.001685 0.000012 0.001405 14 C 0.001685 5.333831 0.390579 0.396125 15 H 0.000012 0.390579 0.451016 -0.020550 16 H 0.001405 0.396125 -0.020550 0.456378 Mulliken charges: 1 1 C -0.254252 2 H 0.215139 3 C -0.443571 4 H 0.226245 5 H 0.214998 6 C -0.412527 7 H 0.229931 8 H 0.224036 9 C -0.254252 10 H 0.215139 11 C -0.443571 12 H 0.226245 13 H 0.214998 14 C -0.412527 15 H 0.229931 16 H 0.224036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039113 3 C -0.002327 6 C 0.041440 9 C -0.039113 11 C -0.002327 14 C 0.041440 APT charges: 1 1 C -0.489206 2 H 0.444688 3 C -0.858072 4 H 0.480629 5 H 0.358285 6 C -0.830286 7 H 0.522367 8 H 0.371596 9 C -0.489206 10 H 0.444688 11 C -0.858072 12 H 0.480629 13 H 0.358285 14 C -0.830286 15 H 0.522367 16 H 0.371596 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044518 3 C -0.019159 6 C 0.063677 9 C -0.044518 11 C -0.019159 14 C 0.063677 Electronic spatial extent (au): = 560.7585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9370 YY= -35.8779 ZZ= -44.6332 XY= -0.3414 XZ= -5.6880 YZ= -0.9584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5457 YY= 3.6048 ZZ= -5.1505 XY= -0.3414 XZ= -5.6880 YZ= -0.9584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.4884 YYYY= -92.0811 ZZZZ= -340.8356 XXXY= -1.8522 XXXZ= -22.7795 YYYX= 3.1493 YYYZ= -3.4650 ZZZX= -21.1938 ZZZY= -7.7685 XXYY= -73.8781 XXZZ= -117.3240 YYZZ= -67.7661 XXYZ= -1.3657 YYXZ= -2.2080 ZZXY= 1.8448 N-N= 2.328033813172D+02 E-N=-1.003833055550D+03 KE= 2.312422353414D+02 Symmetry AG KE= 1.141459377372D+02 Symmetry AU KE= 1.170962976042D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.206 2.228 50.501 -7.253 3.397 64.860 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046893650 0.016834329 0.077575531 2 1 -0.000101558 0.000264712 -0.000658767 3 6 -0.000312674 -0.024498761 -0.023051789 4 1 0.009043763 0.002287430 0.012339757 5 1 0.005132233 -0.000828362 0.010025628 6 6 -0.041572140 -0.022019907 -0.009786496 7 1 0.004252497 0.001381578 0.007149848 8 1 0.005825091 -0.000318162 0.008119171 9 6 -0.046893650 -0.016834329 -0.077575531 10 1 0.000101558 -0.000264712 0.000658767 11 6 0.000312674 0.024498761 0.023051789 12 1 -0.009043763 -0.002287430 -0.012339757 13 1 -0.005132233 0.000828362 -0.010025628 14 6 0.041572140 0.022019907 0.009786496 15 1 -0.004252497 -0.001381578 -0.007149848 16 1 -0.005825091 0.000318162 -0.008119171 ------------------------------------------------------------------- Cartesian Forces: Max 0.077575531 RMS 0.022802915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023786116 RMS 0.009478444 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06736 0.00369 0.01216 0.01308 0.01416 Eigenvalues --- 0.01837 0.01916 0.02043 0.02147 0.03033 Eigenvalues --- 0.03144 0.03426 0.03688 0.04870 0.05474 Eigenvalues --- 0.06979 0.07187 0.07503 0.07559 0.07756 Eigenvalues --- 0.08494 0.09826 0.10927 0.12271 0.14257 Eigenvalues --- 0.14781 0.15119 0.17183 0.33422 0.35408 Eigenvalues --- 0.38521 0.39025 0.39130 0.39697 0.39778 Eigenvalues --- 0.39863 0.39908 0.40433 0.40436 0.43994 Eigenvalues --- 0.48114 0.53515 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D31 D1 1 0.45524 -0.45524 -0.27617 -0.27617 -0.24417 D28 R13 R2 R3 R14 1 -0.24417 0.15019 -0.15019 0.13755 -0.13755 RFO step: Lambda0=0.000000000D+00 Lambda=-5.48905211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.05517485 RMS(Int)= 0.00230701 Iteration 2 RMS(Cart)= 0.00174264 RMS(Int)= 0.00149260 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00149260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149260 ClnCor: largest displacement from symmetrization is 8.80D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00036 0.00000 -0.00108 -0.00108 2.03159 R2 2.62398 -0.02180 0.00000 -0.02286 -0.02286 2.60111 R3 2.62398 -0.01618 0.00000 -0.01305 -0.01305 2.61093 R4 2.02621 -0.01102 0.00000 -0.01045 -0.00972 2.01649 R5 2.02953 -0.00245 0.00000 -0.00311 -0.00311 2.02642 R6 4.15740 0.01681 0.00000 -0.02046 -0.01848 4.13892 R7 4.39608 0.02379 0.00000 0.14581 0.14368 4.53976 R8 2.02621 -0.00048 0.00000 0.00063 0.00063 2.02684 R9 2.02953 -0.00177 0.00000 -0.00397 -0.00397 2.02556 R10 4.15740 0.01681 0.00000 -0.02046 -0.01848 4.13892 R11 4.39608 0.02379 0.00000 0.14581 0.14368 4.53976 R12 2.03267 -0.00036 0.00000 -0.00108 -0.00108 2.03159 R13 2.62398 -0.02180 0.00000 -0.02286 -0.02286 2.60111 R14 2.62398 -0.01618 0.00000 -0.01305 -0.01305 2.61093 R15 2.02621 -0.01102 0.00000 -0.01045 -0.00972 2.01649 R16 2.02953 -0.00245 0.00000 -0.00311 -0.00311 2.02642 R17 2.02621 -0.00048 0.00000 0.00063 0.00063 2.02684 R18 2.02953 -0.00177 0.00000 -0.00397 -0.00397 2.02556 A1 2.05682 0.00309 0.00000 0.01999 0.02006 2.07689 A2 2.05682 0.00254 0.00000 0.01042 0.01051 2.06734 A3 2.16954 -0.00563 0.00000 -0.03041 -0.03398 2.13556 A4 2.11917 0.00075 0.00000 0.01420 0.01133 2.13050 A5 2.11396 0.00268 0.00000 0.00296 0.00115 2.11511 A6 1.62821 0.00197 0.00000 0.02501 0.02715 1.65536 A7 2.05005 -0.00343 0.00000 -0.01717 -0.01913 2.03092 A8 1.63407 -0.00380 0.00000 -0.00666 -0.00767 1.62640 A9 2.11917 -0.00287 0.00000 -0.00832 -0.01171 2.10746 A10 2.11396 0.00307 0.00000 0.00896 0.00596 2.11992 A11 1.44852 0.01626 0.00000 0.09893 0.10109 1.54961 A12 1.92302 0.01127 0.00000 0.08592 0.08654 2.00956 A13 2.05005 -0.00019 0.00000 -0.00064 -0.00201 2.04804 A14 1.62267 0.00203 0.00000 0.02944 0.02901 1.65168 A15 1.39881 0.00286 0.00000 0.01997 0.01992 1.41873 A16 1.64568 -0.00501 0.00000 -0.01563 -0.01644 1.62924 A17 1.38265 -0.00077 0.00000 0.00618 0.00593 1.38858 A18 2.05682 0.00309 0.00000 0.01999 0.02006 2.07689 A19 2.05682 0.00254 0.00000 0.01042 0.01051 2.06734 A20 2.16954 -0.00563 0.00000 -0.03041 -0.03398 2.13556 A21 1.62821 0.00197 0.00000 0.02501 0.02715 1.65536 A22 1.63407 -0.00380 0.00000 -0.00666 -0.00767 1.62640 A23 2.11917 0.00075 0.00000 0.01420 0.01133 2.13050 A24 2.11396 0.00268 0.00000 0.00296 0.00115 2.11511 A25 2.05005 -0.00343 0.00000 -0.01717 -0.01913 2.03092 A26 1.44852 0.01626 0.00000 0.09893 0.10109 1.54961 A27 1.62267 0.00203 0.00000 0.02944 0.02901 1.65168 A28 1.64568 -0.00501 0.00000 -0.01563 -0.01644 1.62924 A29 1.92302 0.01127 0.00000 0.08592 0.08654 2.00956 A30 1.39881 0.00286 0.00000 0.01997 0.01992 1.41873 A31 1.38265 -0.00077 0.00000 0.00618 0.00593 1.38858 A32 2.11917 -0.00287 0.00000 -0.00832 -0.01171 2.10746 A33 2.11396 0.00307 0.00000 0.00896 0.00596 2.11992 A34 2.05005 -0.00019 0.00000 -0.00064 -0.00201 2.04804 D1 0.00000 0.00171 0.00000 0.07156 0.07294 0.07294 D2 -3.14159 -0.00435 0.00000 -0.05470 -0.05526 3.08633 D3 -1.46190 -0.00727 0.00000 -0.04681 -0.04739 -1.50929 D4 3.14159 -0.01215 0.00000 -0.01892 -0.01711 3.12448 D5 0.00000 -0.01821 0.00000 -0.14519 -0.14531 -0.14531 D6 1.67969 -0.02113 0.00000 -0.13730 -0.13744 1.54225 D7 0.00000 -0.01233 0.00000 -0.08474 -0.08440 -0.08440 D8 3.14159 0.00397 0.00000 0.05187 0.05268 -3.08892 D9 1.55694 0.00041 0.00000 0.01167 0.01098 1.56792 D10 1.58166 -0.00295 0.00000 -0.01045 -0.01069 1.57097 D11 3.14159 0.00153 0.00000 0.00575 0.00518 -3.13641 D12 0.00000 0.01783 0.00000 0.14235 0.14226 0.14226 D13 -1.58465 0.01427 0.00000 0.10216 0.10056 -1.48410 D14 -1.55993 0.01091 0.00000 0.08003 0.07889 -1.48105 D15 -0.97434 -0.00612 0.00000 -0.03476 -0.03141 -1.00575 D16 -3.09146 -0.00277 0.00000 -0.02169 -0.02184 -3.11330 D17 1.13511 -0.00231 0.00000 -0.02282 -0.02121 1.11391 D18 1.14610 -0.00360 0.00000 -0.02974 -0.02809 1.11801 D19 -0.97102 -0.00025 0.00000 -0.01667 -0.01852 -0.98954 D20 -3.02763 0.00021 0.00000 -0.01780 -0.01788 -3.04552 D21 0.97434 0.00612 0.00000 0.03476 0.03141 1.00575 D22 -1.14610 0.00360 0.00000 0.02974 0.02809 -1.11801 D23 3.09146 0.00277 0.00000 0.02169 0.02184 3.11330 D24 0.97102 0.00025 0.00000 0.01667 0.01852 0.98954 D25 -1.13511 0.00231 0.00000 0.02282 0.02121 -1.11391 D26 3.02763 -0.00021 0.00000 0.01780 0.01788 3.04552 D27 1.46190 0.00727 0.00000 0.04681 0.04739 1.50929 D28 0.00000 -0.00171 0.00000 -0.07156 -0.07294 -0.07294 D29 3.14159 0.00435 0.00000 0.05470 0.05526 -3.08633 D30 -1.67969 0.02113 0.00000 0.13730 0.13744 -1.54225 D31 -3.14159 0.01215 0.00000 0.01892 0.01711 -3.12448 D32 0.00000 0.01821 0.00000 0.14519 0.14531 0.14531 D33 -1.55694 -0.00041 0.00000 -0.01167 -0.01098 -1.56792 D34 -1.58166 0.00295 0.00000 0.01045 0.01069 -1.57097 D35 0.00000 0.01233 0.00000 0.08474 0.08440 0.08440 D36 3.14159 -0.00397 0.00000 -0.05187 -0.05268 3.08892 D37 1.58465 -0.01427 0.00000 -0.10216 -0.10056 1.48410 D38 1.55993 -0.01091 0.00000 -0.08003 -0.07889 1.48105 D39 3.14159 -0.00153 0.00000 -0.00575 -0.00518 3.13641 D40 0.00000 -0.01783 0.00000 -0.14235 -0.14226 -0.14226 Item Value Threshold Converged? Maximum Force 0.023786 0.000450 NO RMS Force 0.009478 0.000300 NO Maximum Displacement 0.188756 0.001800 NO RMS Displacement 0.055597 0.001200 NO Predicted change in Energy=-3.351845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101837 -2.718098 -1.797638 2 1 0 -2.019121 -3.775330 -1.621020 3 6 0 -3.169182 -2.033621 -1.262025 4 1 0 -3.881781 -2.505469 -0.623100 5 1 0 -3.259792 -0.970960 -1.373574 6 6 0 -1.186844 -2.118152 -2.641313 7 1 0 -0.366972 -2.677489 -3.047924 8 1 0 -1.194875 -1.060300 -2.813973 9 6 0 -3.599974 -1.847361 -3.783436 10 1 0 -3.682690 -0.790128 -3.960054 11 6 0 -2.532629 -2.531838 -4.319049 12 1 0 -1.820031 -2.059990 -4.957974 13 1 0 -2.442020 -3.594499 -4.207500 14 6 0 -4.514968 -2.447306 -2.939761 15 1 0 -5.334839 -1.887970 -2.533150 16 1 0 -4.506937 -3.505158 -2.767101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075071 0.000000 3 C 1.376450 2.117798 0.000000 4 H 2.143116 2.465338 1.067081 0.000000 5 H 2.138499 3.076522 1.072335 1.817911 0.000000 6 C 1.381642 2.116583 2.416453 3.389082 2.687066 7 H 2.138837 2.443544 3.384728 4.273551 3.752878 8 H 2.145649 3.077971 2.693285 3.756048 2.519248 9 C 2.635525 3.300335 2.564720 3.240409 2.586743 10 H 3.300335 4.141253 3.014850 3.757299 2.627056 11 C 2.564720 3.014850 3.162090 3.934583 3.411880 12 H 3.240409 3.757299 3.934583 4.820829 4.013330 13 H 2.586743 2.627056 3.411880 4.013330 3.947511 14 C 2.683463 3.119611 2.190222 2.402338 2.491588 15 H 3.417952 3.922767 2.515361 2.478099 2.547812 16 H 2.709950 2.752403 2.494045 2.446822 3.149516 6 7 8 9 10 6 C 0.000000 7 H 1.072558 0.000000 8 H 1.071880 1.831790 0.000000 9 C 2.683463 3.417952 2.709950 0.000000 10 H 3.119611 3.922767 2.752403 1.075071 0.000000 11 C 2.190222 2.515361 2.494045 1.376450 2.117798 12 H 2.402338 2.478099 2.446822 2.143116 2.465338 13 H 2.491588 2.547812 3.149516 2.138499 3.076522 14 C 3.357651 4.155785 3.600365 1.381642 2.116583 15 H 4.155785 5.056484 4.231218 2.138837 2.443544 16 H 3.600365 4.231218 4.116950 2.145649 3.077971 11 12 13 14 15 11 C 0.000000 12 H 1.067081 0.000000 13 H 1.072335 1.817911 0.000000 14 C 2.416453 3.389082 2.687066 0.000000 15 H 3.384728 4.273551 3.752878 1.072558 0.000000 16 H 2.693285 3.756048 2.519248 1.071880 1.831790 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749069 -0.435368 0.992899 2 1 0 0.831785 -1.492601 1.169517 3 6 0 -0.318277 0.249109 1.528512 4 1 0 -1.030875 -0.222740 2.167437 5 1 0 -0.408886 1.311770 1.416963 6 6 0 1.664062 0.164577 0.149224 7 1 0 2.483933 -0.394759 -0.257387 8 1 0 1.656031 1.222429 -0.023436 9 6 0 -0.749069 0.435368 -0.992899 10 1 0 -0.831785 1.492601 -1.169517 11 6 0 0.318277 -0.249109 -1.528512 12 1 0 1.030875 0.222740 -2.167437 13 1 0 0.408886 -1.311770 -1.416963 14 6 0 -1.664062 -0.164577 -0.149224 15 1 0 -2.483933 0.394759 0.257387 16 1 0 -1.656031 -1.222429 0.023436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5811977 3.9954741 2.5133110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0767080453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003715 0.001816 0.002192 Ang= -0.54 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.587747547 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032912310 0.014186337 0.046391853 2 1 -0.000291363 0.000203593 -0.000048486 3 6 -0.012135000 -0.015444209 -0.020285334 4 1 0.004468874 -0.000637492 0.011535933 5 1 0.005027848 0.000346818 0.007284155 6 6 -0.027321349 -0.020314481 -0.013921867 7 1 0.003724093 0.002234897 0.004389892 8 1 0.005049830 0.000553049 0.006891300 9 6 -0.032912310 -0.014186337 -0.046391853 10 1 0.000291363 -0.000203593 0.000048486 11 6 0.012135000 0.015444209 0.020285334 12 1 -0.004468874 0.000637492 -0.011535933 13 1 -0.005027848 -0.000346818 -0.007284155 14 6 0.027321349 0.020314481 0.013921867 15 1 -0.003724093 -0.002234897 -0.004389892 16 1 -0.005049830 -0.000553049 -0.006891300 ------------------------------------------------------------------- Cartesian Forces: Max 0.046391853 RMS 0.015719387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014271793 RMS 0.005283957 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06726 0.01009 0.01216 0.01308 0.01416 Eigenvalues --- 0.01832 0.01963 0.02042 0.02155 0.03026 Eigenvalues --- 0.03151 0.03411 0.03679 0.04861 0.05450 Eigenvalues --- 0.06967 0.07161 0.07468 0.07518 0.07717 Eigenvalues --- 0.08523 0.09359 0.10891 0.12132 0.14283 Eigenvalues --- 0.14711 0.15033 0.17055 0.33372 0.35372 Eigenvalues --- 0.38469 0.39026 0.39123 0.39697 0.39776 Eigenvalues --- 0.39861 0.39906 0.40433 0.40435 0.43941 Eigenvalues --- 0.48134 0.53585 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D31 D1 1 -0.45539 0.45539 0.27748 0.27748 0.24462 D28 R13 R2 R14 R3 1 0.24462 -0.14824 0.14824 0.13983 -0.13983 RFO step: Lambda0=0.000000000D+00 Lambda=-3.21653509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.04983931 RMS(Int)= 0.00272340 Iteration 2 RMS(Cart)= 0.00199040 RMS(Int)= 0.00191522 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00191521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191521 ClnCor: largest displacement from symmetrization is 6.65D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 -0.00023 0.00000 -0.00091 -0.00091 2.03068 R2 2.60111 -0.00544 0.00000 0.00128 0.00128 2.60239 R3 2.61093 -0.00507 0.00000 -0.00036 -0.00036 2.61057 R4 2.01649 -0.00308 0.00000 0.00077 0.00187 2.01837 R5 2.02642 -0.00084 0.00000 -0.00105 -0.00105 2.02537 R6 4.13892 0.00580 0.00000 -0.08116 -0.07928 4.05964 R7 4.53976 0.01427 0.00000 0.12256 0.12044 4.66020 R8 2.02684 0.00002 0.00000 0.00113 0.00113 2.02797 R9 2.02556 -0.00060 0.00000 -0.00153 -0.00153 2.02403 R10 4.13892 0.00580 0.00000 -0.08116 -0.07928 4.05964 R11 4.53976 0.01427 0.00000 0.12256 0.12044 4.66020 R12 2.03159 -0.00023 0.00000 -0.00091 -0.00091 2.03068 R13 2.60111 -0.00544 0.00000 0.00128 0.00128 2.60239 R14 2.61093 -0.00507 0.00000 -0.00036 -0.00036 2.61057 R15 2.01649 -0.00308 0.00000 0.00077 0.00187 2.01837 R16 2.02642 -0.00084 0.00000 -0.00105 -0.00105 2.02537 R17 2.02684 0.00002 0.00000 0.00113 0.00113 2.02797 R18 2.02556 -0.00060 0.00000 -0.00153 -0.00153 2.02403 A1 2.07689 0.00106 0.00000 0.01127 0.01152 2.08840 A2 2.06734 0.00102 0.00000 0.00908 0.00927 2.07660 A3 2.13556 -0.00274 0.00000 -0.02742 -0.03158 2.10398 A4 2.13050 0.00047 0.00000 0.00220 -0.00334 2.12716 A5 2.11511 0.00036 0.00000 -0.01074 -0.01400 2.10111 A6 1.65536 0.00211 0.00000 0.03693 0.03858 1.69394 A7 2.03092 -0.00162 0.00000 -0.00974 -0.01386 2.01705 A8 1.62640 -0.00145 0.00000 0.00506 0.00448 1.63088 A9 2.10746 -0.00100 0.00000 -0.00465 -0.00877 2.09869 A10 2.11992 0.00026 0.00000 -0.00768 -0.01202 2.10791 A11 1.54961 0.01006 0.00000 0.09814 0.10013 1.64974 A12 2.00956 0.00786 0.00000 0.08689 0.08678 2.09634 A13 2.04804 -0.00061 0.00000 -0.00577 -0.00801 2.04003 A14 1.65168 0.00192 0.00000 0.03590 0.03491 1.68659 A15 1.41873 0.00185 0.00000 0.02593 0.02561 1.44434 A16 1.62924 -0.00205 0.00000 -0.00044 -0.00066 1.62858 A17 1.38858 -0.00003 0.00000 0.01723 0.01808 1.40666 A18 2.07689 0.00106 0.00000 0.01127 0.01152 2.08840 A19 2.06734 0.00102 0.00000 0.00908 0.00927 2.07660 A20 2.13556 -0.00274 0.00000 -0.02742 -0.03158 2.10398 A21 1.65536 0.00211 0.00000 0.03693 0.03858 1.69394 A22 1.62640 -0.00145 0.00000 0.00506 0.00448 1.63088 A23 2.13050 0.00047 0.00000 0.00220 -0.00334 2.12716 A24 2.11511 0.00036 0.00000 -0.01074 -0.01400 2.10111 A25 2.03092 -0.00162 0.00000 -0.00974 -0.01386 2.01705 A26 1.54961 0.01006 0.00000 0.09814 0.10013 1.64974 A27 1.65168 0.00192 0.00000 0.03590 0.03491 1.68659 A28 1.62924 -0.00205 0.00000 -0.00044 -0.00066 1.62858 A29 2.00956 0.00786 0.00000 0.08689 0.08678 2.09634 A30 1.41873 0.00185 0.00000 0.02593 0.02561 1.44434 A31 1.38858 -0.00003 0.00000 0.01723 0.01808 1.40666 A32 2.10746 -0.00100 0.00000 -0.00465 -0.00877 2.09869 A33 2.11992 0.00026 0.00000 -0.00768 -0.01202 2.10791 A34 2.04804 -0.00061 0.00000 -0.00577 -0.00801 2.04003 D1 0.07294 0.00367 0.00000 0.10429 0.10495 0.17789 D2 3.08633 -0.00401 0.00000 -0.07184 -0.07194 3.01439 D3 -1.50929 -0.00436 0.00000 -0.04468 -0.04551 -1.55480 D4 3.12448 -0.00499 0.00000 0.01169 0.01292 3.13740 D5 -0.14531 -0.01268 0.00000 -0.16445 -0.16397 -0.30928 D6 1.54225 -0.01302 0.00000 -0.13729 -0.13754 1.40472 D7 -0.08440 -0.00802 0.00000 -0.08703 -0.08682 -0.17122 D8 -3.08892 0.00392 0.00000 0.07245 0.07217 -3.01674 D9 1.56792 0.00017 0.00000 0.01304 0.01294 1.58086 D10 1.57097 -0.00118 0.00000 -0.00105 -0.00117 1.56980 D11 -3.13641 0.00060 0.00000 0.00497 0.00446 -3.13195 D12 0.14226 0.01254 0.00000 0.16445 0.16346 0.30571 D13 -1.48410 0.00879 0.00000 0.10504 0.10422 -1.37987 D14 -1.48105 0.00744 0.00000 0.09095 0.09011 -1.39093 D15 -1.00575 -0.00182 0.00000 -0.01793 -0.01404 -1.01979 D16 -3.11330 -0.00168 0.00000 -0.02214 -0.02168 -3.13498 D17 1.11391 -0.00102 0.00000 -0.02017 -0.01758 1.09632 D18 1.11801 -0.00140 0.00000 -0.02377 -0.02246 1.09556 D19 -0.98954 -0.00126 0.00000 -0.02797 -0.03009 -1.01963 D20 -3.04552 -0.00060 0.00000 -0.02600 -0.02600 -3.07151 D21 1.00575 0.00182 0.00000 0.01793 0.01404 1.01979 D22 -1.11801 0.00140 0.00000 0.02377 0.02246 -1.09556 D23 3.11330 0.00168 0.00000 0.02214 0.02168 3.13498 D24 0.98954 0.00126 0.00000 0.02797 0.03009 1.01963 D25 -1.11391 0.00102 0.00000 0.02017 0.01758 -1.09632 D26 3.04552 0.00060 0.00000 0.02600 0.02600 3.07151 D27 1.50929 0.00436 0.00000 0.04468 0.04551 1.55480 D28 -0.07294 -0.00367 0.00000 -0.10429 -0.10495 -0.17789 D29 -3.08633 0.00401 0.00000 0.07184 0.07194 -3.01439 D30 -1.54225 0.01302 0.00000 0.13729 0.13754 -1.40472 D31 -3.12448 0.00499 0.00000 -0.01169 -0.01292 -3.13740 D32 0.14531 0.01268 0.00000 0.16445 0.16397 0.30928 D33 -1.56792 -0.00017 0.00000 -0.01304 -0.01294 -1.58086 D34 -1.57097 0.00118 0.00000 0.00105 0.00117 -1.56980 D35 0.08440 0.00802 0.00000 0.08703 0.08682 0.17122 D36 3.08892 -0.00392 0.00000 -0.07245 -0.07217 3.01674 D37 1.48410 -0.00879 0.00000 -0.10504 -0.10422 1.37987 D38 1.48105 -0.00744 0.00000 -0.09095 -0.09011 1.39093 D39 3.13641 -0.00060 0.00000 -0.00497 -0.00446 3.13195 D40 -0.14226 -0.01254 0.00000 -0.16445 -0.16346 -0.30571 Item Value Threshold Converged? Maximum Force 0.014272 0.000450 NO RMS Force 0.005284 0.000300 NO Maximum Displacement 0.175038 0.001800 NO RMS Displacement 0.050119 0.001200 NO Predicted change in Energy=-2.089523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083099 -2.741732 -1.732232 2 1 0 -1.975671 -3.791329 -1.528394 3 6 0 -3.181137 -2.063254 -1.252172 4 1 0 -3.853316 -2.503916 -0.548771 5 1 0 -3.243962 -0.997522 -1.346947 6 6 0 -1.234220 -2.146935 -2.645488 7 1 0 -0.384906 -2.683345 -3.023099 8 1 0 -1.238695 -1.085288 -2.787178 9 6 0 -3.618713 -1.823727 -3.848842 10 1 0 -3.726140 -0.774129 -4.052680 11 6 0 -2.520675 -2.502204 -4.328902 12 1 0 -1.848496 -2.061543 -5.032303 13 1 0 -2.457850 -3.567937 -4.234127 14 6 0 -4.467592 -2.418523 -2.935586 15 1 0 -5.316906 -1.882113 -2.557975 16 1 0 -4.463117 -3.480171 -2.793896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 C 1.377126 2.125015 0.000000 4 H 2.142616 2.478436 1.068073 0.000000 5 H 2.130333 3.073572 1.071782 1.810420 0.000000 6 C 1.381454 2.121717 2.395583 3.373918 2.654510 7 H 2.133918 2.447919 3.367433 4.264312 3.718291 8 H 2.137694 3.074140 2.661906 3.722796 2.470438 9 C 2.771440 3.457676 2.644152 3.377597 2.661302 10 H 3.457676 4.305771 3.130770 3.909695 2.757425 11 C 2.644152 3.130770 3.177287 4.008157 3.417494 12 H 3.377597 3.909695 4.008157 4.931232 4.081827 13 H 2.661302 2.757425 3.417494 4.081827 3.944719 14 C 2.690415 3.174028 2.148270 2.466072 2.457700 15 H 3.446491 3.983590 2.509868 2.562349 2.558551 16 H 2.708672 2.808149 2.455206 2.522997 3.121465 6 7 8 9 10 6 C 0.000000 7 H 1.073154 0.000000 8 H 1.071070 1.827129 0.000000 9 C 2.690415 3.446491 2.708672 0.000000 10 H 3.174028 3.983590 2.808149 1.074591 0.000000 11 C 2.148270 2.509868 2.455206 1.377126 2.125015 12 H 2.466072 2.562349 2.522997 2.142616 2.478436 13 H 2.457700 2.558551 3.121465 2.130333 3.073572 14 C 3.257700 4.092201 3.496472 1.381454 2.121717 15 H 4.092201 5.018260 4.161642 2.133918 2.447919 16 H 3.496472 4.161642 4.016516 2.137694 3.074140 11 12 13 14 15 11 C 0.000000 12 H 1.068073 0.000000 13 H 1.071782 1.810420 0.000000 14 C 2.395583 3.373918 2.654510 0.000000 15 H 3.367433 4.264312 3.718291 1.073154 0.000000 16 H 2.661906 3.722796 2.470438 1.071070 1.827129 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767807 -0.459003 1.058305 2 1 0 0.875235 -1.508600 1.262143 3 6 0 -0.330231 0.219475 1.538365 4 1 0 -1.002410 -0.221187 2.241766 5 1 0 -0.393056 1.285208 1.443590 6 6 0 1.616686 0.135794 0.145049 7 1 0 2.466000 -0.400616 -0.232562 8 1 0 1.612211 1.197441 0.003359 9 6 0 -0.767807 0.459003 -1.058305 10 1 0 -0.875235 1.508600 -1.262143 11 6 0 0.330231 -0.219475 -1.538365 12 1 0 1.002410 0.221187 -2.241766 13 1 0 0.393056 -1.285208 -1.443590 14 6 0 -1.616686 -0.135794 -0.145049 15 1 0 -2.466000 0.400616 0.232562 16 1 0 -1.612211 -1.197441 -0.003359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812294 3.9620919 2.4857768 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5779287000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003240 0.001964 0.002335 Ang= -0.51 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607833300 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018755265 0.012966427 0.023221267 2 1 -0.000463059 0.000122053 0.000205788 3 6 -0.011780545 -0.009545038 -0.014016688 4 1 0.001680680 -0.001475264 0.007075686 5 1 0.003517653 0.000651658 0.004960481 6 6 -0.015506712 -0.015816870 -0.012153020 7 1 0.002843186 0.002310670 0.002185999 8 1 0.004456587 0.000732386 0.004808893 9 6 -0.018755265 -0.012966427 -0.023221267 10 1 0.000463059 -0.000122053 -0.000205788 11 6 0.011780545 0.009545038 0.014016688 12 1 -0.001680680 0.001475264 -0.007075686 13 1 -0.003517653 -0.000651658 -0.004960481 14 6 0.015506712 0.015816870 0.012153020 15 1 -0.002843186 -0.002310670 -0.002185999 16 1 -0.004456587 -0.000732386 -0.004808893 ------------------------------------------------------------------- Cartesian Forces: Max 0.023221267 RMS 0.009743089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007580874 RMS 0.002755966 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06684 0.01215 0.01306 0.01414 0.01468 Eigenvalues --- 0.01816 0.01958 0.02038 0.02393 0.03005 Eigenvalues --- 0.03185 0.03379 0.03647 0.04825 0.05436 Eigenvalues --- 0.06927 0.07082 0.07349 0.07451 0.07614 Eigenvalues --- 0.08529 0.09182 0.10763 0.11988 0.14264 Eigenvalues --- 0.14472 0.14786 0.16688 0.33211 0.35242 Eigenvalues --- 0.38282 0.39026 0.39100 0.39694 0.39772 Eigenvalues --- 0.39856 0.39901 0.40433 0.40434 0.43787 Eigenvalues --- 0.48132 0.53661 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D4 D28 1 0.45760 -0.45760 0.27686 0.27686 0.24290 D1 R13 R2 R3 R14 1 0.24290 -0.14704 0.14704 -0.14189 0.14189 RFO step: Lambda0=0.000000000D+00 Lambda=-1.48450410D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03997714 RMS(Int)= 0.00277708 Iteration 2 RMS(Cart)= 0.00201527 RMS(Int)= 0.00225398 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00225397 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00225397 ClnCor: largest displacement from symmetrization is 1.57D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00013 0.00000 0.00040 0.00040 2.03108 R2 2.60239 0.00048 0.00000 0.01165 0.01165 2.61404 R3 2.61057 -0.00066 0.00000 0.00301 0.00301 2.61358 R4 2.01837 0.00043 0.00000 0.00833 0.00907 2.02743 R5 2.02537 0.00000 0.00000 0.00117 0.00117 2.02655 R6 4.05964 0.00098 0.00000 -0.10905 -0.10866 3.95098 R7 4.66020 0.00654 0.00000 0.07709 0.07644 4.73664 R8 2.02797 0.00033 0.00000 0.00184 0.00184 2.02980 R9 2.02403 0.00007 0.00000 0.00184 0.00184 2.02586 R10 4.05964 0.00098 0.00000 -0.10905 -0.10866 3.95098 R11 4.66020 0.00654 0.00000 0.07709 0.07644 4.73664 R12 2.03068 -0.00013 0.00000 0.00040 0.00040 2.03108 R13 2.60239 0.00048 0.00000 0.01165 0.01165 2.61404 R14 2.61057 -0.00066 0.00000 0.00301 0.00301 2.61358 R15 2.01837 0.00043 0.00000 0.00833 0.00907 2.02743 R16 2.02537 0.00000 0.00000 0.00117 0.00117 2.02655 R17 2.02797 0.00033 0.00000 0.00184 0.00184 2.02980 R18 2.02403 0.00007 0.00000 0.00184 0.00184 2.02586 A1 2.08840 -0.00066 0.00000 -0.00803 -0.00776 2.08065 A2 2.07660 -0.00001 0.00000 -0.00012 -0.00011 2.07650 A3 2.10398 -0.00006 0.00000 -0.00764 -0.01244 2.09154 A4 2.12716 -0.00009 0.00000 -0.02224 -0.02814 2.09902 A5 2.10111 -0.00096 0.00000 -0.02132 -0.02573 2.07538 A6 1.69394 0.00147 0.00000 0.04272 0.04277 1.73671 A7 2.01705 -0.00039 0.00000 -0.00571 -0.01192 2.00513 A8 1.63088 0.00033 0.00000 0.02809 0.02845 1.65933 A9 2.09869 0.00055 0.00000 -0.00077 -0.00597 2.09272 A10 2.10791 -0.00125 0.00000 -0.02500 -0.03057 2.07734 A11 1.64974 0.00470 0.00000 0.08800 0.08854 1.73828 A12 2.09634 0.00402 0.00000 0.07887 0.07739 2.17373 A13 2.04003 -0.00116 0.00000 -0.02104 -0.02505 2.01498 A14 1.68659 0.00135 0.00000 0.04216 0.04117 1.72776 A15 1.44434 0.00114 0.00000 0.04089 0.04055 1.48489 A16 1.62858 0.00025 0.00000 0.03059 0.03125 1.65983 A17 1.40666 0.00069 0.00000 0.03197 0.03368 1.44034 A18 2.08840 -0.00066 0.00000 -0.00803 -0.00776 2.08065 A19 2.07660 -0.00001 0.00000 -0.00012 -0.00011 2.07650 A20 2.10398 -0.00006 0.00000 -0.00764 -0.01244 2.09154 A21 1.69394 0.00147 0.00000 0.04272 0.04277 1.73671 A22 1.63088 0.00033 0.00000 0.02809 0.02845 1.65933 A23 2.12716 -0.00009 0.00000 -0.02224 -0.02814 2.09902 A24 2.10111 -0.00096 0.00000 -0.02132 -0.02573 2.07538 A25 2.01705 -0.00039 0.00000 -0.00571 -0.01192 2.00513 A26 1.64974 0.00470 0.00000 0.08800 0.08854 1.73828 A27 1.68659 0.00135 0.00000 0.04216 0.04117 1.72776 A28 1.62858 0.00025 0.00000 0.03059 0.03125 1.65983 A29 2.09634 0.00402 0.00000 0.07887 0.07739 2.17373 A30 1.44434 0.00114 0.00000 0.04089 0.04055 1.48489 A31 1.40666 0.00069 0.00000 0.03197 0.03368 1.44034 A32 2.09869 0.00055 0.00000 -0.00077 -0.00597 2.09272 A33 2.10791 -0.00125 0.00000 -0.02500 -0.03057 2.07734 A34 2.04003 -0.00116 0.00000 -0.02104 -0.02505 2.01498 D1 0.17789 0.00289 0.00000 0.11130 0.11007 0.28796 D2 3.01439 -0.00285 0.00000 -0.08327 -0.08219 2.93220 D3 -1.55480 -0.00177 0.00000 -0.02858 -0.02924 -1.58403 D4 3.13740 -0.00179 0.00000 0.01107 0.01023 -3.13555 D5 -0.30928 -0.00753 0.00000 -0.18351 -0.18203 -0.49131 D6 1.40472 -0.00645 0.00000 -0.12882 -0.12908 1.27564 D7 -0.17122 -0.00464 0.00000 -0.10005 -0.09966 -0.27088 D8 -3.01674 0.00286 0.00000 0.08843 0.08641 -2.93033 D9 1.58086 -0.00011 0.00000 0.00269 0.00298 1.58383 D10 1.56980 0.00006 0.00000 0.00903 0.00952 1.57932 D11 -3.13195 0.00008 0.00000 0.00032 0.00073 -3.13122 D12 0.30571 0.00758 0.00000 0.18880 0.18680 0.49252 D13 -1.37987 0.00461 0.00000 0.10306 0.10337 -1.27651 D14 -1.39093 0.00477 0.00000 0.10940 0.10991 -1.28102 D15 -1.01979 0.00110 0.00000 0.01648 0.01934 -1.00045 D16 -3.13498 -0.00055 0.00000 -0.00579 -0.00513 -3.14011 D17 1.09632 0.00041 0.00000 0.00531 0.00815 1.10447 D18 1.09556 0.00039 0.00000 0.00607 0.00645 1.10201 D19 -1.01963 -0.00125 0.00000 -0.01620 -0.01802 -1.03765 D20 -3.07151 -0.00029 0.00000 -0.00510 -0.00474 -3.07625 D21 1.01979 -0.00110 0.00000 -0.01648 -0.01934 1.00045 D22 -1.09556 -0.00039 0.00000 -0.00607 -0.00645 -1.10201 D23 3.13498 0.00055 0.00000 0.00579 0.00513 3.14011 D24 1.01963 0.00125 0.00000 0.01620 0.01802 1.03765 D25 -1.09632 -0.00041 0.00000 -0.00531 -0.00815 -1.10447 D26 3.07151 0.00029 0.00000 0.00510 0.00474 3.07625 D27 1.55480 0.00177 0.00000 0.02858 0.02924 1.58403 D28 -0.17789 -0.00289 0.00000 -0.11130 -0.11007 -0.28796 D29 -3.01439 0.00285 0.00000 0.08327 0.08219 -2.93220 D30 -1.40472 0.00645 0.00000 0.12882 0.12908 -1.27564 D31 -3.13740 0.00179 0.00000 -0.01107 -0.01023 3.13555 D32 0.30928 0.00753 0.00000 0.18351 0.18203 0.49131 D33 -1.58086 0.00011 0.00000 -0.00269 -0.00298 -1.58383 D34 -1.56980 -0.00006 0.00000 -0.00903 -0.00952 -1.57932 D35 0.17122 0.00464 0.00000 0.10005 0.09966 0.27088 D36 3.01674 -0.00286 0.00000 -0.08843 -0.08641 2.93033 D37 1.37987 -0.00461 0.00000 -0.10306 -0.10337 1.27651 D38 1.39093 -0.00477 0.00000 -0.10940 -0.10991 1.28102 D39 3.13195 -0.00008 0.00000 -0.00032 -0.00073 3.13122 D40 -0.30571 -0.00758 0.00000 -0.18880 -0.18680 -0.49252 Item Value Threshold Converged? Maximum Force 0.007581 0.000450 NO RMS Force 0.002756 0.000300 NO Maximum Displacement 0.139202 0.001800 NO RMS Displacement 0.039935 0.001200 NO Predicted change in Energy=-1.027175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066147 -2.741916 -1.683005 2 1 0 -1.945999 -3.785302 -1.454731 3 6 0 -3.204317 -2.083538 -1.253350 4 1 0 -3.822819 -2.514762 -0.490099 5 1 0 -3.236025 -1.013027 -1.308563 6 6 0 -1.271349 -2.174515 -2.662374 7 1 0 -0.392522 -2.689262 -3.003615 8 1 0 -1.246357 -1.107052 -2.758141 9 6 0 -3.635665 -1.823543 -3.898069 10 1 0 -3.755812 -0.780156 -4.126343 11 6 0 -2.497495 -2.481921 -4.327724 12 1 0 -1.878993 -2.050697 -5.090975 13 1 0 -2.465786 -3.552432 -4.272512 14 6 0 -4.430463 -2.390943 -2.918700 15 1 0 -5.309289 -1.876196 -2.577459 16 1 0 -4.455455 -3.458406 -2.822933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 C 1.383292 2.126010 0.000000 4 H 2.135537 2.463177 1.072870 0.000000 5 H 2.120820 3.061216 1.072403 1.808153 0.000000 6 C 1.383045 2.123250 2.393740 3.368167 2.653642 7 H 2.132558 2.452272 3.366975 4.256190 3.710590 8 H 2.121498 3.059641 2.655471 3.709962 2.463514 9 C 2.865886 3.559968 2.692248 3.482394 2.742662 10 H 3.559968 4.409517 3.202661 4.029344 2.874768 11 C 2.692248 3.202661 3.179635 4.060163 3.437792 12 H 3.482394 4.029344 4.060163 5.016161 4.150294 13 H 2.742662 2.874768 3.437792 4.150294 3.978296 14 C 2.690746 3.203124 2.090771 2.506524 2.432669 15 H 3.473829 4.027024 2.495428 2.640914 2.579454 16 H 2.742550 2.876839 2.432940 2.594764 3.124133 6 7 8 9 10 6 C 0.000000 7 H 1.074126 0.000000 8 H 1.072041 1.814574 0.000000 9 C 2.690746 3.473829 2.742550 0.000000 10 H 3.203124 4.027024 2.876839 1.074802 0.000000 11 C 2.090771 2.495428 2.432940 1.383292 2.126010 12 H 2.506524 2.640914 2.594764 2.135537 2.463177 13 H 2.432669 2.579454 3.124133 2.120820 3.061216 14 C 3.176877 4.049836 3.436959 1.383045 2.123250 15 H 4.049836 5.001728 4.139039 2.132558 2.452272 16 H 3.436959 4.139039 3.978865 2.121498 3.059641 11 12 13 14 15 11 C 0.000000 12 H 1.072870 0.000000 13 H 1.072403 1.808153 0.000000 14 C 2.393740 3.368167 2.653642 0.000000 15 H 3.366975 4.256190 3.710590 1.074126 0.000000 16 H 2.655471 3.709962 2.463514 1.072041 1.814574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784759 -0.459187 1.107532 2 1 0 0.904906 -1.502573 1.335806 3 6 0 -0.353411 0.199191 1.537187 4 1 0 -0.971913 -0.232033 2.300438 5 1 0 -0.385119 1.269702 1.481974 6 6 0 1.579557 0.108214 0.128163 7 1 0 2.458383 -0.406533 -0.213078 8 1 0 1.604549 1.175677 0.032396 9 6 0 -0.784759 0.459187 -1.107532 10 1 0 -0.904906 1.502573 -1.335806 11 6 0 0.353411 -0.199191 -1.537187 12 1 0 0.971913 0.232033 -2.300438 13 1 0 0.385119 -1.269702 -1.481974 14 6 0 -1.579557 -0.108214 -0.128163 15 1 0 -2.458383 0.406533 0.213078 16 1 0 -1.604549 -1.175677 -0.032396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6165925 3.9359709 2.4629241 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2890152532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000730 0.001401 0.001275 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617517512 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005011156 0.005416863 0.006585885 2 1 -0.000204992 -0.000110317 0.000240702 3 6 -0.004261760 -0.004275119 -0.005686043 4 1 -0.000713570 -0.000681441 0.001106830 5 1 0.000223332 0.000645866 0.002072042 6 6 -0.004019820 -0.005980461 -0.006885100 7 1 0.001231653 0.000852876 0.000402550 8 1 0.002512656 0.000560785 0.000674434 9 6 -0.005011156 -0.005416863 -0.006585885 10 1 0.000204992 0.000110317 -0.000240702 11 6 0.004261760 0.004275119 0.005686043 12 1 0.000713570 0.000681441 -0.001106830 13 1 -0.000223332 -0.000645866 -0.002072042 14 6 0.004019820 0.005980461 0.006885100 15 1 -0.001231653 -0.000852876 -0.000402550 16 1 -0.002512656 -0.000560785 -0.000674434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006885100 RMS 0.003430792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350002 RMS 0.000997792 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06594 0.01213 0.01302 0.01412 0.01430 Eigenvalues --- 0.01786 0.01855 0.02033 0.02734 0.02969 Eigenvalues --- 0.03266 0.03343 0.03577 0.04749 0.05389 Eigenvalues --- 0.06869 0.06937 0.07142 0.07352 0.07494 Eigenvalues --- 0.08403 0.09145 0.10565 0.11799 0.14026 Eigenvalues --- 0.14038 0.14342 0.16222 0.32973 0.35048 Eigenvalues --- 0.37985 0.39024 0.39066 0.39691 0.39767 Eigenvalues --- 0.39853 0.39893 0.40431 0.40436 0.43583 Eigenvalues --- 0.48109 0.53826 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D4 D28 1 0.46252 -0.46252 0.27295 0.27295 0.23773 D1 R13 R2 R3 R14 1 0.23773 -0.14676 0.14676 -0.14387 0.14387 RFO step: Lambda0=0.000000000D+00 Lambda=-2.70327447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01915481 RMS(Int)= 0.00068016 Iteration 2 RMS(Cart)= 0.00059328 RMS(Int)= 0.00048252 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00048252 ClnCor: largest displacement from symmetrization is 8.76D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00014 0.00000 0.00120 0.00120 2.03228 R2 2.61404 0.00207 0.00000 0.00852 0.00852 2.62257 R3 2.61358 0.00235 0.00000 0.00825 0.00825 2.62183 R4 2.02743 0.00132 0.00000 0.00623 0.00619 2.03362 R5 2.02655 0.00053 0.00000 0.00231 0.00231 2.02885 R6 3.95098 -0.00097 0.00000 -0.09353 -0.09378 3.85721 R7 4.73664 0.00010 0.00000 -0.05083 -0.05061 4.68603 R8 2.02980 0.00047 0.00000 0.00252 0.00252 2.03232 R9 2.02586 0.00056 0.00000 0.00281 0.00281 2.02867 R10 3.95098 -0.00097 0.00000 -0.09353 -0.09378 3.85721 R11 4.73664 0.00010 0.00000 -0.05083 -0.05061 4.68603 R12 2.03108 0.00014 0.00000 0.00120 0.00120 2.03228 R13 2.61404 0.00207 0.00000 0.00852 0.00852 2.62257 R14 2.61358 0.00235 0.00000 0.00825 0.00825 2.62183 R15 2.02743 0.00132 0.00000 0.00623 0.00619 2.03362 R16 2.02655 0.00053 0.00000 0.00231 0.00231 2.02885 R17 2.02980 0.00047 0.00000 0.00252 0.00252 2.03232 R18 2.02586 0.00056 0.00000 0.00281 0.00281 2.02867 A1 2.08065 -0.00088 0.00000 -0.01118 -0.01110 2.06955 A2 2.07650 -0.00025 0.00000 -0.00658 -0.00654 2.06996 A3 2.09154 0.00080 0.00000 0.00420 0.00270 2.09424 A4 2.09902 0.00046 0.00000 -0.01557 -0.01588 2.08314 A5 2.07538 -0.00058 0.00000 -0.00258 -0.00359 2.07179 A6 1.73671 0.00084 0.00000 0.02967 0.02919 1.76590 A7 2.00513 -0.00051 0.00000 -0.01312 -0.01400 1.99113 A8 1.65933 0.00027 0.00000 0.01728 0.01738 1.67672 A9 2.09272 0.00068 0.00000 -0.00956 -0.01080 2.08192 A10 2.07734 -0.00039 0.00000 -0.00454 -0.00574 2.07160 A11 1.73828 0.00052 0.00000 0.03553 0.03527 1.77355 A12 2.17373 0.00081 0.00000 0.04061 0.04009 2.21382 A13 2.01498 -0.00107 0.00000 -0.02380 -0.02480 1.99018 A14 1.72776 0.00074 0.00000 0.02963 0.02968 1.75744 A15 1.48489 0.00031 0.00000 0.03077 0.03065 1.51555 A16 1.65983 0.00035 0.00000 0.01534 0.01543 1.67526 A17 1.44034 0.00009 0.00000 -0.00006 0.00013 1.44047 A18 2.08065 -0.00088 0.00000 -0.01118 -0.01110 2.06955 A19 2.07650 -0.00025 0.00000 -0.00658 -0.00654 2.06996 A20 2.09154 0.00080 0.00000 0.00420 0.00270 2.09424 A21 1.73671 0.00084 0.00000 0.02967 0.02919 1.76590 A22 1.65933 0.00027 0.00000 0.01728 0.01738 1.67672 A23 2.09902 0.00046 0.00000 -0.01557 -0.01588 2.08314 A24 2.07538 -0.00058 0.00000 -0.00258 -0.00359 2.07179 A25 2.00513 -0.00051 0.00000 -0.01312 -0.01400 1.99113 A26 1.73828 0.00052 0.00000 0.03553 0.03527 1.77355 A27 1.72776 0.00074 0.00000 0.02963 0.02968 1.75744 A28 1.65983 0.00035 0.00000 0.01534 0.01543 1.67526 A29 2.17373 0.00081 0.00000 0.04061 0.04009 2.21382 A30 1.48489 0.00031 0.00000 0.03077 0.03065 1.51555 A31 1.44034 0.00009 0.00000 -0.00006 0.00013 1.44047 A32 2.09272 0.00068 0.00000 -0.00956 -0.01080 2.08192 A33 2.07734 -0.00039 0.00000 -0.00454 -0.00574 2.07160 A34 2.01498 -0.00107 0.00000 -0.02380 -0.02480 1.99018 D1 0.28796 0.00078 0.00000 0.02790 0.02753 0.31549 D2 2.93220 -0.00076 0.00000 -0.04563 -0.04536 2.88684 D3 -1.58403 -0.00010 0.00000 -0.00834 -0.00833 -1.59236 D4 -3.13555 -0.00057 0.00000 -0.02733 -0.02767 3.11996 D5 -0.49131 -0.00212 0.00000 -0.10086 -0.10056 -0.59187 D6 1.27564 -0.00146 0.00000 -0.06356 -0.06353 1.21211 D7 -0.27088 -0.00128 0.00000 -0.05093 -0.05072 -0.32160 D8 -2.93033 0.00080 0.00000 0.04259 0.04214 -2.88819 D9 1.58383 0.00018 0.00000 0.00449 0.00431 1.58814 D10 1.57932 0.00042 0.00000 0.01764 0.01796 1.59728 D11 -3.13122 0.00017 0.00000 0.00491 0.00523 -3.12599 D12 0.49252 0.00225 0.00000 0.09843 0.09809 0.59061 D13 -1.27651 0.00163 0.00000 0.06034 0.06025 -1.21625 D14 -1.28102 0.00187 0.00000 0.07348 0.07391 -1.20711 D15 -1.00045 0.00127 0.00000 0.02452 0.02502 -0.97544 D16 -3.14011 0.00017 0.00000 0.01516 0.01506 -3.12504 D17 1.10447 0.00106 0.00000 0.03088 0.03121 1.13568 D18 1.10201 0.00090 0.00000 0.03209 0.03245 1.13446 D19 -1.03765 -0.00019 0.00000 0.02273 0.02249 -1.01515 D20 -3.07625 0.00070 0.00000 0.03846 0.03864 -3.03761 D21 1.00045 -0.00127 0.00000 -0.02452 -0.02502 0.97544 D22 -1.10201 -0.00090 0.00000 -0.03209 -0.03245 -1.13446 D23 3.14011 -0.00017 0.00000 -0.01516 -0.01506 3.12504 D24 1.03765 0.00019 0.00000 -0.02273 -0.02249 1.01515 D25 -1.10447 -0.00106 0.00000 -0.03088 -0.03121 -1.13568 D26 3.07625 -0.00070 0.00000 -0.03846 -0.03864 3.03761 D27 1.58403 0.00010 0.00000 0.00834 0.00833 1.59236 D28 -0.28796 -0.00078 0.00000 -0.02790 -0.02753 -0.31549 D29 -2.93220 0.00076 0.00000 0.04563 0.04536 -2.88684 D30 -1.27564 0.00146 0.00000 0.06356 0.06353 -1.21211 D31 3.13555 0.00057 0.00000 0.02733 0.02767 -3.11996 D32 0.49131 0.00212 0.00000 0.10086 0.10056 0.59187 D33 -1.58383 -0.00018 0.00000 -0.00449 -0.00431 -1.58814 D34 -1.57932 -0.00042 0.00000 -0.01764 -0.01796 -1.59728 D35 0.27088 0.00128 0.00000 0.05093 0.05072 0.32160 D36 2.93033 -0.00080 0.00000 -0.04259 -0.04214 2.88819 D37 1.27651 -0.00163 0.00000 -0.06034 -0.06025 1.21625 D38 1.28102 -0.00187 0.00000 -0.07348 -0.07391 1.20711 D39 3.13122 -0.00017 0.00000 -0.00491 -0.00523 3.12599 D40 -0.49252 -0.00225 0.00000 -0.09843 -0.09809 -0.59061 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.044937 0.001800 NO RMS Displacement 0.018934 0.001200 NO Predicted change in Energy=-1.530308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058055 -2.732435 -1.671644 2 1 0 -1.933205 -3.773146 -1.431019 3 6 0 -3.220785 -2.092253 -1.266405 4 1 0 -3.823965 -2.534078 -0.492418 5 1 0 -3.253178 -1.019342 -1.288330 6 6 0 -1.284036 -2.187848 -2.686154 7 1 0 -0.392898 -2.700952 -3.001125 8 1 0 -1.227649 -1.119450 -2.774507 9 6 0 -3.643757 -1.833024 -3.909430 10 1 0 -3.768607 -0.792312 -4.150055 11 6 0 -2.481026 -2.473206 -4.314669 12 1 0 -1.877847 -2.031381 -5.088656 13 1 0 -2.448633 -3.546116 -4.292744 14 6 0 -4.417776 -2.377611 -2.894920 15 1 0 -5.308913 -1.864507 -2.579949 16 1 0 -4.474163 -3.446009 -2.806567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075439 0.000000 3 C 1.387802 2.123762 0.000000 4 H 2.132688 2.447700 1.076146 0.000000 5 H 2.123661 3.057143 1.073623 1.803801 0.000000 6 C 1.387412 2.123666 2.403294 3.373958 2.682692 7 H 2.131022 2.446912 3.372938 4.253666 3.733989 8 H 2.123112 3.056939 2.682035 3.734965 2.514262 9 C 2.886361 3.582260 2.689179 3.492839 2.772146 10 H 3.582260 4.432519 3.210201 4.051557 2.916621 11 C 2.689179 3.210201 3.159791 4.051764 3.445092 12 H 3.492839 4.051557 4.051764 5.016521 4.166321 13 H 2.772146 2.916621 3.445092 4.166321 4.007291 14 C 2.681528 3.203688 2.041146 2.479740 2.404644 15 H 3.485169 4.044546 2.477407 2.647864 2.570725 16 H 2.763118 2.907855 2.403270 2.570926 3.112002 6 7 8 9 10 6 C 0.000000 7 H 1.075457 0.000000 8 H 1.073527 1.802585 0.000000 9 C 2.681528 3.485169 2.763118 0.000000 10 H 3.203688 4.044546 2.907855 1.075439 0.000000 11 C 2.041146 2.477407 2.403270 1.387802 2.123762 12 H 2.479740 2.647864 2.570926 2.132688 2.447700 13 H 2.404644 2.570725 3.112002 2.123661 3.057143 14 C 3.146414 4.039241 3.431382 1.387412 2.123666 15 H 4.039241 5.004421 4.153274 2.131022 2.446912 16 H 3.431382 4.153274 3.994216 2.123112 3.056939 11 12 13 14 15 11 C 0.000000 12 H 1.076146 0.000000 13 H 1.073623 1.803801 0.000000 14 C 2.403294 3.373958 2.682692 0.000000 15 H 3.372938 4.253666 3.733989 1.075457 0.000000 16 H 2.682035 3.734965 2.514262 1.073527 1.802585 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792851 -0.449705 1.118893 2 1 0 0.917701 -1.490417 1.359518 3 6 0 -0.369880 0.190476 1.524132 4 1 0 -0.973059 -0.251348 2.298119 5 1 0 -0.402272 1.263387 1.502207 6 6 0 1.566870 0.094882 0.104383 7 1 0 2.458008 -0.418223 -0.210588 8 1 0 1.623257 1.163280 0.016030 9 6 0 -0.792851 0.449705 -1.118893 10 1 0 -0.917701 1.490417 -1.359518 11 6 0 0.369880 -0.190476 -1.524132 12 1 0 0.973059 0.251348 -2.298119 13 1 0 0.402272 -1.263387 -1.502207 14 6 0 -1.566870 -0.094882 -0.104383 15 1 0 -2.458008 0.418223 0.210588 16 1 0 -1.623257 -1.163280 -0.016030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105514 3.9882819 2.4662257 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5411466197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 -0.000269 0.000170 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619138102 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157782 0.001791886 0.000489027 2 1 0.000098754 -0.000010828 0.000102929 3 6 -0.001537401 -0.001176564 -0.000955085 4 1 -0.000193326 -0.000046200 -0.000631098 5 1 -0.000194109 0.000233984 0.000539199 6 6 0.000434955 -0.000956771 -0.001632923 7 1 -0.000074351 -0.000285192 -0.000578237 8 1 0.000600092 0.000287189 0.000030586 9 6 -0.000157782 -0.001791886 -0.000489027 10 1 -0.000098754 0.000010828 -0.000102929 11 6 0.001537401 0.001176564 0.000955085 12 1 0.000193326 0.000046200 0.000631098 13 1 0.000194109 -0.000233984 -0.000539199 14 6 -0.000434955 0.000956771 0.001632923 15 1 0.000074351 0.000285192 0.000578237 16 1 -0.000600092 -0.000287189 -0.000030586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791886 RMS 0.000753110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021347 RMS 0.000389191 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06545 0.01211 0.01216 0.01333 0.01410 Eigenvalues --- 0.01771 0.01781 0.02028 0.02669 0.02949 Eigenvalues --- 0.03245 0.03438 0.03532 0.04705 0.05357 Eigenvalues --- 0.06840 0.06841 0.07027 0.07302 0.07440 Eigenvalues --- 0.08323 0.09129 0.10460 0.11705 0.13754 Eigenvalues --- 0.13798 0.14046 0.15952 0.32843 0.34981 Eigenvalues --- 0.37894 0.39021 0.39054 0.39690 0.39765 Eigenvalues --- 0.39849 0.39891 0.40430 0.40432 0.43528 Eigenvalues --- 0.48094 0.53741 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D4 D28 1 0.46649 -0.46649 0.27011 0.27011 0.23432 D1 R13 R2 R3 R14 1 0.23432 -0.14742 0.14742 -0.14514 0.14514 RFO step: Lambda0=0.000000000D+00 Lambda=-3.30780574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01126949 RMS(Int)= 0.00010099 Iteration 2 RMS(Cart)= 0.00009770 RMS(Int)= 0.00004804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004804 ClnCor: largest displacement from symmetrization is 5.04D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 0.00004 0.00000 0.00079 0.00079 2.03307 R2 2.62257 0.00098 0.00000 0.00246 0.00246 2.62502 R3 2.62183 0.00102 0.00000 0.00295 0.00295 2.62478 R4 2.03362 0.00013 0.00000 -0.00009 -0.00009 2.03353 R5 2.02885 0.00023 0.00000 0.00105 0.00105 2.02990 R6 3.85721 -0.00061 0.00000 -0.03593 -0.03599 3.82122 R7 4.68603 -0.00074 0.00000 -0.03858 -0.03853 4.64750 R8 2.03232 0.00024 0.00000 0.00107 0.00107 2.03339 R9 2.02867 0.00031 0.00000 0.00150 0.00150 2.03017 R10 3.85721 -0.00061 0.00000 -0.03593 -0.03599 3.82122 R11 4.68603 -0.00074 0.00000 -0.03858 -0.03853 4.64750 R12 2.03228 0.00004 0.00000 0.00079 0.00079 2.03307 R13 2.62257 0.00098 0.00000 0.00246 0.00246 2.62502 R14 2.62183 0.00102 0.00000 0.00295 0.00295 2.62478 R15 2.03362 0.00013 0.00000 -0.00009 -0.00009 2.03353 R16 2.02885 0.00023 0.00000 0.00105 0.00105 2.02990 R17 2.03232 0.00024 0.00000 0.00107 0.00107 2.03339 R18 2.02867 0.00031 0.00000 0.00150 0.00150 2.03017 A1 2.06955 -0.00045 0.00000 -0.00708 -0.00707 2.06248 A2 2.06996 -0.00033 0.00000 -0.00636 -0.00636 2.06360 A3 2.09424 0.00075 0.00000 0.00884 0.00871 2.10295 A4 2.08314 0.00018 0.00000 -0.00652 -0.00644 2.07670 A5 2.07179 -0.00025 0.00000 0.00293 0.00285 2.07464 A6 1.76590 0.00007 0.00000 0.00848 0.00837 1.77426 A7 1.99113 -0.00002 0.00000 -0.00366 -0.00371 1.98742 A8 1.67672 0.00026 0.00000 0.00857 0.00853 1.68525 A9 2.08192 0.00052 0.00000 -0.00183 -0.00182 2.08010 A10 2.07160 -0.00021 0.00000 0.00208 0.00205 2.07365 A11 1.77355 -0.00033 0.00000 0.00431 0.00426 1.77780 A12 2.21382 -0.00021 0.00000 0.00832 0.00819 2.22201 A13 1.99018 -0.00018 0.00000 -0.00560 -0.00561 1.98457 A14 1.75744 -0.00019 0.00000 -0.00234 -0.00236 1.75507 A15 1.51555 -0.00018 0.00000 0.00300 0.00306 1.51861 A16 1.67526 0.00028 0.00000 0.00774 0.00776 1.68302 A17 1.44047 0.00007 0.00000 -0.00421 -0.00420 1.43627 A18 2.06955 -0.00045 0.00000 -0.00708 -0.00707 2.06248 A19 2.06996 -0.00033 0.00000 -0.00636 -0.00636 2.06360 A20 2.09424 0.00075 0.00000 0.00884 0.00871 2.10295 A21 1.76590 0.00007 0.00000 0.00848 0.00837 1.77426 A22 1.67672 0.00026 0.00000 0.00857 0.00853 1.68525 A23 2.08314 0.00018 0.00000 -0.00652 -0.00644 2.07670 A24 2.07179 -0.00025 0.00000 0.00293 0.00285 2.07464 A25 1.99113 -0.00002 0.00000 -0.00366 -0.00371 1.98742 A26 1.77355 -0.00033 0.00000 0.00431 0.00426 1.77780 A27 1.75744 -0.00019 0.00000 -0.00234 -0.00236 1.75507 A28 1.67526 0.00028 0.00000 0.00774 0.00776 1.68302 A29 2.21382 -0.00021 0.00000 0.00832 0.00819 2.22201 A30 1.51555 -0.00018 0.00000 0.00300 0.00306 1.51861 A31 1.44047 0.00007 0.00000 -0.00421 -0.00420 1.43627 A32 2.08192 0.00052 0.00000 -0.00183 -0.00182 2.08010 A33 2.07160 -0.00021 0.00000 0.00208 0.00205 2.07365 A34 1.99018 -0.00018 0.00000 -0.00560 -0.00561 1.98457 D1 0.31549 0.00012 0.00000 0.00005 0.00001 0.31549 D2 2.88684 -0.00007 0.00000 -0.01481 -0.01479 2.87205 D3 -1.59236 0.00020 0.00000 0.00152 0.00151 -1.59085 D4 3.11996 -0.00005 0.00000 -0.01641 -0.01647 3.10348 D5 -0.59187 -0.00023 0.00000 -0.03126 -0.03127 -0.62314 D6 1.21211 0.00003 0.00000 -0.01494 -0.01497 1.19714 D7 -0.32160 0.00024 0.00000 0.00140 0.00141 -0.32019 D8 -2.88819 0.00006 0.00000 0.01323 0.01320 -2.87499 D9 1.58814 0.00000 0.00000 0.00066 0.00060 1.58874 D10 1.59728 0.00030 0.00000 0.01136 0.01141 1.60869 D11 -3.12599 0.00043 0.00000 0.01800 0.01803 -3.10796 D12 0.59061 0.00025 0.00000 0.02983 0.02983 0.62043 D13 -1.21625 0.00019 0.00000 0.01726 0.01723 -1.19902 D14 -1.20711 0.00049 0.00000 0.02796 0.02804 -1.17908 D15 -0.97544 0.00072 0.00000 0.01449 0.01444 -0.96099 D16 -3.12504 0.00035 0.00000 0.01578 0.01576 -3.10928 D17 1.13568 0.00050 0.00000 0.02007 0.02007 1.15575 D18 1.13446 0.00055 0.00000 0.02213 0.02212 1.15658 D19 -1.01515 0.00018 0.00000 0.02343 0.02344 -0.99172 D20 -3.03761 0.00034 0.00000 0.02772 0.02775 -3.00987 D21 0.97544 -0.00072 0.00000 -0.01449 -0.01444 0.96099 D22 -1.13446 -0.00055 0.00000 -0.02213 -0.02212 -1.15658 D23 3.12504 -0.00035 0.00000 -0.01578 -0.01576 3.10928 D24 1.01515 -0.00018 0.00000 -0.02343 -0.02344 0.99172 D25 -1.13568 -0.00050 0.00000 -0.02007 -0.02007 -1.15575 D26 3.03761 -0.00034 0.00000 -0.02772 -0.02775 3.00987 D27 1.59236 -0.00020 0.00000 -0.00152 -0.00151 1.59085 D28 -0.31549 -0.00012 0.00000 -0.00005 -0.00001 -0.31549 D29 -2.88684 0.00007 0.00000 0.01481 0.01479 -2.87205 D30 -1.21211 -0.00003 0.00000 0.01494 0.01497 -1.19714 D31 -3.11996 0.00005 0.00000 0.01641 0.01647 -3.10348 D32 0.59187 0.00023 0.00000 0.03126 0.03127 0.62314 D33 -1.58814 0.00000 0.00000 -0.00066 -0.00060 -1.58874 D34 -1.59728 -0.00030 0.00000 -0.01136 -0.01141 -1.60869 D35 0.32160 -0.00024 0.00000 -0.00140 -0.00141 0.32019 D36 2.88819 -0.00006 0.00000 -0.01323 -0.01320 2.87499 D37 1.21625 -0.00019 0.00000 -0.01726 -0.01723 1.19902 D38 1.20711 -0.00049 0.00000 -0.02796 -0.02804 1.17908 D39 3.12599 -0.00043 0.00000 -0.01800 -0.01803 3.10796 D40 -0.59061 -0.00025 0.00000 -0.02983 -0.02983 -0.62043 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.030310 0.001800 NO RMS Displacement 0.011273 0.001200 NO Predicted change in Energy=-1.689425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058255 -2.722689 -1.673388 2 1 0 -1.932818 -3.763167 -1.430212 3 6 0 -3.229718 -2.092342 -1.273463 4 1 0 -3.829057 -2.545671 -0.503222 5 1 0 -3.269218 -1.018908 -1.279725 6 6 0 -1.284437 -2.188915 -2.695903 7 1 0 -0.397573 -2.711078 -3.009978 8 1 0 -1.211871 -1.120905 -2.786764 9 6 0 -3.643556 -1.842770 -3.907686 10 1 0 -3.768994 -0.802291 -4.150862 11 6 0 -2.472093 -2.473117 -4.307611 12 1 0 -1.872755 -2.019788 -5.077852 13 1 0 -2.432594 -3.546550 -4.301349 14 6 0 -4.417375 -2.376544 -2.885171 15 1 0 -5.304238 -1.854380 -2.571096 16 1 0 -4.489941 -3.444553 -2.794310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389101 2.120891 0.000000 4 H 2.129874 2.436664 1.076097 0.000000 5 H 2.127032 3.056071 1.074178 1.802049 0.000000 6 C 1.388974 2.121473 2.411801 3.377902 2.704410 7 H 2.131777 2.441215 3.379255 4.252795 3.755470 8 H 2.126425 3.056394 2.702864 3.754222 2.552302 9 C 2.877417 3.571055 2.678186 3.481215 2.779399 10 H 3.571055 4.420438 3.199137 4.043299 2.922350 11 C 2.678186 3.199137 3.150404 4.039801 3.452278 12 H 3.481215 4.043299 4.039801 5.003091 4.168650 13 H 2.779399 2.922350 3.452278 4.168650 4.027297 14 C 2.674636 3.195724 2.022103 2.459350 2.395599 15 H 3.477966 4.038757 2.458478 2.632517 2.550875 16 H 2.773202 2.915674 2.393661 2.548302 3.109322 6 7 8 9 10 6 C 0.000000 7 H 1.076022 0.000000 8 H 1.074321 1.800432 0.000000 9 C 2.674636 3.477966 2.773202 0.000000 10 H 3.195724 4.038757 2.915674 1.075855 0.000000 11 C 2.022103 2.458478 2.393661 1.389101 2.120891 12 H 2.459350 2.632517 2.548302 2.129874 2.436664 13 H 2.395599 2.550875 3.109322 2.127032 3.056071 14 C 3.144253 4.035628 3.444062 1.388974 2.121473 15 H 4.035628 5.000191 4.163168 2.131777 2.441215 16 H 3.444062 4.163168 4.018101 2.126425 3.056394 11 12 13 14 15 11 C 0.000000 12 H 1.076097 0.000000 13 H 1.074178 1.802049 0.000000 14 C 2.411801 3.377902 2.704410 0.000000 15 H 3.379255 4.252795 3.755470 1.076022 0.000000 16 H 2.702864 3.754222 2.552302 1.074321 1.800432 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792650 -0.439959 1.117149 2 1 0 0.918088 -1.480438 1.360325 3 6 0 -0.378812 0.190388 1.517074 4 1 0 -0.978151 -0.262942 2.287315 5 1 0 -0.418312 1.263821 1.510812 6 6 0 1.566469 0.093815 0.094634 7 1 0 2.453332 -0.428349 -0.219441 8 1 0 1.639035 1.161824 0.003773 9 6 0 -0.792650 0.439959 -1.117149 10 1 0 -0.918088 1.480438 -1.360325 11 6 0 0.378812 -0.190388 -1.517074 12 1 0 0.978151 0.262942 -2.287315 13 1 0 0.418312 -1.263821 -1.510812 14 6 0 -1.566469 -0.093815 -0.094634 15 1 0 -2.453332 0.428349 0.219441 16 1 0 -1.639035 -1.161824 -0.003773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908716 4.0326962 2.4722347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7590821635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000797 -0.000024 -0.000508 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315254 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289816 -0.000142679 0.000220902 2 1 0.000104358 0.000023213 0.000023755 3 6 -0.000011065 -0.000327780 -0.000212601 4 1 -0.000037626 0.000083359 -0.000117841 5 1 -0.000127505 0.000023799 -0.000072349 6 6 0.000314913 0.000232864 -0.000282954 7 1 -0.000177727 -0.000278610 0.000110339 8 1 -0.000050320 -0.000006283 -0.000007070 9 6 -0.000289816 0.000142679 -0.000220902 10 1 -0.000104358 -0.000023213 -0.000023755 11 6 0.000011065 0.000327780 0.000212601 12 1 0.000037626 -0.000083359 0.000117841 13 1 0.000127505 -0.000023799 0.000072349 14 6 -0.000314913 -0.000232864 0.000282954 15 1 0.000177727 0.000278610 -0.000110339 16 1 0.000050320 0.000006283 0.000007070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327780 RMS 0.000173166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245764 RMS 0.000102969 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06536 0.01035 0.01211 0.01342 0.01410 Eigenvalues --- 0.01769 0.01800 0.02027 0.02648 0.02947 Eigenvalues --- 0.03241 0.03429 0.03526 0.04697 0.05362 Eigenvalues --- 0.06824 0.06835 0.07018 0.07304 0.07430 Eigenvalues --- 0.08317 0.09113 0.10440 0.11681 0.13683 Eigenvalues --- 0.13785 0.13972 0.15894 0.32826 0.34978 Eigenvalues --- 0.37900 0.39021 0.39053 0.39690 0.39765 Eigenvalues --- 0.39848 0.39890 0.40430 0.40433 0.43538 Eigenvalues --- 0.48087 0.53733 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D4 D28 1 0.46812 -0.46812 0.26916 0.26916 0.23321 D1 R13 R2 R3 R14 1 0.23321 -0.14790 0.14790 -0.14555 0.14555 RFO step: Lambda0=0.000000000D+00 Lambda=-1.72842104D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274782 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 7.65D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00004 -0.00004 2.03303 R2 2.62502 0.00020 0.00000 0.00069 0.00069 2.62571 R3 2.62478 0.00003 0.00000 0.00093 0.00093 2.62571 R4 2.03353 0.00000 0.00000 -0.00006 -0.00006 2.03347 R5 2.02990 0.00003 0.00000 0.00011 0.00011 2.03001 R6 3.82122 0.00006 0.00000 -0.00656 -0.00656 3.81466 R7 4.64750 -0.00016 0.00000 -0.00924 -0.00924 4.63826 R8 2.03339 -0.00004 0.00000 0.00002 0.00002 2.03341 R9 2.03017 -0.00001 0.00000 -0.00014 -0.00014 2.03003 R10 3.82122 0.00006 0.00000 -0.00656 -0.00656 3.81466 R11 4.64750 -0.00016 0.00000 -0.00924 -0.00924 4.63826 R12 2.03307 0.00000 0.00000 -0.00004 -0.00004 2.03303 R13 2.62502 0.00020 0.00000 0.00069 0.00069 2.62571 R14 2.62478 0.00003 0.00000 0.00093 0.00093 2.62571 R15 2.03353 0.00000 0.00000 -0.00006 -0.00006 2.03347 R16 2.02990 0.00003 0.00000 0.00011 0.00011 2.03001 R17 2.03339 -0.00004 0.00000 0.00002 0.00002 2.03341 R18 2.03017 -0.00001 0.00000 -0.00014 -0.00014 2.03003 A1 2.06248 0.00009 0.00000 0.00079 0.00079 2.06327 A2 2.06360 0.00004 0.00000 0.00030 0.00030 2.06390 A3 2.10295 -0.00015 0.00000 -0.00155 -0.00156 2.10139 A4 2.07670 0.00011 0.00000 0.00091 0.00091 2.07762 A5 2.07464 0.00001 0.00000 0.00057 0.00057 2.07522 A6 1.77426 0.00025 0.00000 0.00435 0.00435 1.77862 A7 1.98742 -0.00010 0.00000 -0.00143 -0.00143 1.98598 A8 1.68525 -0.00018 0.00000 -0.00281 -0.00281 1.68244 A9 2.08010 -0.00019 0.00000 -0.00318 -0.00318 2.07692 A10 2.07365 0.00008 0.00000 0.00073 0.00073 2.07438 A11 1.77780 -0.00006 0.00000 0.00101 0.00101 1.77882 A12 2.22201 -0.00002 0.00000 0.00215 0.00215 2.22416 A13 1.98457 0.00014 0.00000 0.00154 0.00154 1.98611 A14 1.75507 0.00012 0.00000 0.00117 0.00117 1.75624 A15 1.51861 0.00007 0.00000 0.00096 0.00096 1.51957 A16 1.68302 -0.00010 0.00000 -0.00042 -0.00042 1.68260 A17 1.43627 -0.00003 0.00000 -0.00083 -0.00083 1.43544 A18 2.06248 0.00009 0.00000 0.00079 0.00079 2.06327 A19 2.06360 0.00004 0.00000 0.00030 0.00030 2.06390 A20 2.10295 -0.00015 0.00000 -0.00155 -0.00156 2.10139 A21 1.77426 0.00025 0.00000 0.00435 0.00435 1.77862 A22 1.68525 -0.00018 0.00000 -0.00281 -0.00281 1.68244 A23 2.07670 0.00011 0.00000 0.00091 0.00091 2.07762 A24 2.07464 0.00001 0.00000 0.00057 0.00057 2.07522 A25 1.98742 -0.00010 0.00000 -0.00143 -0.00143 1.98598 A26 1.77780 -0.00006 0.00000 0.00101 0.00101 1.77882 A27 1.75507 0.00012 0.00000 0.00117 0.00117 1.75624 A28 1.68302 -0.00010 0.00000 -0.00042 -0.00042 1.68260 A29 2.22201 -0.00002 0.00000 0.00215 0.00215 2.22416 A30 1.51861 0.00007 0.00000 0.00096 0.00096 1.51957 A31 1.43627 -0.00003 0.00000 -0.00083 -0.00083 1.43544 A32 2.08010 -0.00019 0.00000 -0.00318 -0.00318 2.07692 A33 2.07365 0.00008 0.00000 0.00073 0.00073 2.07438 A34 1.98457 0.00014 0.00000 0.00154 0.00154 1.98611 D1 0.31549 0.00007 0.00000 -0.00147 -0.00147 0.31403 D2 2.87205 0.00008 0.00000 -0.00185 -0.00185 2.87021 D3 -1.59085 0.00002 0.00000 -0.00229 -0.00229 -1.59314 D4 3.10348 0.00001 0.00000 -0.00284 -0.00284 3.10064 D5 -0.62314 0.00002 0.00000 -0.00322 -0.00322 -0.62636 D6 1.19714 -0.00004 0.00000 -0.00366 -0.00366 1.19348 D7 -0.32019 0.00012 0.00000 0.00340 0.00340 -0.31679 D8 -2.87499 0.00003 0.00000 0.00456 0.00456 -2.87043 D9 1.58874 0.00015 0.00000 0.00417 0.00417 1.59291 D10 1.60869 0.00002 0.00000 0.00351 0.00351 1.61220 D11 -3.10796 0.00018 0.00000 0.00468 0.00468 -3.10328 D12 0.62043 0.00008 0.00000 0.00583 0.00583 0.62626 D13 -1.19902 0.00020 0.00000 0.00544 0.00544 -1.19358 D14 -1.17908 0.00007 0.00000 0.00479 0.00479 -1.17429 D15 -0.96099 -0.00009 0.00000 0.00044 0.00045 -0.96054 D16 -3.10928 0.00010 0.00000 0.00309 0.00309 -3.10619 D17 1.15575 -0.00004 0.00000 0.00135 0.00135 1.15710 D18 1.15658 -0.00006 0.00000 0.00131 0.00131 1.15788 D19 -0.99172 0.00013 0.00000 0.00395 0.00395 -0.98777 D20 -3.00987 -0.00002 0.00000 0.00221 0.00221 -3.00766 D21 0.96099 0.00009 0.00000 -0.00044 -0.00045 0.96054 D22 -1.15658 0.00006 0.00000 -0.00131 -0.00131 -1.15788 D23 3.10928 -0.00010 0.00000 -0.00309 -0.00309 3.10619 D24 0.99172 -0.00013 0.00000 -0.00395 -0.00395 0.98777 D25 -1.15575 0.00004 0.00000 -0.00135 -0.00135 -1.15710 D26 3.00987 0.00002 0.00000 -0.00221 -0.00221 3.00766 D27 1.59085 -0.00002 0.00000 0.00229 0.00229 1.59314 D28 -0.31549 -0.00007 0.00000 0.00147 0.00147 -0.31403 D29 -2.87205 -0.00008 0.00000 0.00185 0.00185 -2.87021 D30 -1.19714 0.00004 0.00000 0.00366 0.00366 -1.19348 D31 -3.10348 -0.00001 0.00000 0.00284 0.00284 -3.10064 D32 0.62314 -0.00002 0.00000 0.00322 0.00322 0.62636 D33 -1.58874 -0.00015 0.00000 -0.00417 -0.00417 -1.59291 D34 -1.60869 -0.00002 0.00000 -0.00351 -0.00351 -1.61220 D35 0.32019 -0.00012 0.00000 -0.00340 -0.00340 0.31679 D36 2.87499 -0.00003 0.00000 -0.00456 -0.00456 2.87043 D37 1.19902 -0.00020 0.00000 -0.00544 -0.00544 1.19358 D38 1.17908 -0.00007 0.00000 -0.00479 -0.00479 1.17429 D39 3.10796 -0.00018 0.00000 -0.00468 -0.00468 3.10328 D40 -0.62043 -0.00008 0.00000 -0.00583 -0.00583 -0.62626 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.008438 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-8.652957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056274 -2.723455 -1.673018 2 1 0 -1.928353 -3.763098 -1.427663 3 6 0 -3.229833 -2.094340 -1.276036 4 1 0 -3.830654 -2.547033 -0.506622 5 1 0 -3.271452 -1.020935 -1.282983 6 6 0 -1.284097 -2.189575 -2.697386 7 1 0 -0.398445 -2.714223 -3.010782 8 1 0 -1.210335 -1.121736 -2.788403 9 6 0 -3.645538 -1.842003 -3.908056 10 1 0 -3.773459 -0.802360 -4.153411 11 6 0 -2.471979 -2.471118 -4.305038 12 1 0 -1.871158 -2.018426 -5.074452 13 1 0 -2.430360 -3.544523 -4.298091 14 6 0 -4.417715 -2.375884 -2.883688 15 1 0 -5.303367 -1.851235 -2.570292 16 1 0 -4.491477 -3.443722 -2.792671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.389468 2.121696 0.000000 4 H 2.130735 2.438418 1.076065 0.000000 5 H 2.127759 3.056846 1.074234 1.801226 0.000000 6 C 1.389465 2.122084 2.411471 3.378191 2.704780 7 H 2.130281 2.438653 3.377922 4.251921 3.755887 8 H 2.127252 3.056789 2.703994 3.755539 2.554341 9 C 2.880644 3.576545 2.676567 3.478661 2.775806 10 H 3.576545 4.427199 3.200629 4.043047 2.922182 11 C 2.676567 3.200629 3.145021 4.034814 3.446013 12 H 3.478661 4.043047 4.034814 4.998412 4.163058 13 H 2.775806 2.922182 3.446013 4.163058 4.020798 14 C 2.676365 3.200203 2.018632 2.454461 2.389992 15 H 3.479868 4.043704 2.456367 2.629021 2.544650 16 H 2.775360 2.921447 2.390138 2.542983 3.104435 6 7 8 9 10 6 C 0.000000 7 H 1.076036 0.000000 8 H 1.074246 1.801286 0.000000 9 C 2.676365 3.479868 2.775360 0.000000 10 H 3.200203 4.043704 2.921447 1.075835 0.000000 11 C 2.018632 2.456367 2.390138 1.389468 2.121696 12 H 2.454461 2.629021 2.542983 2.130735 2.438418 13 H 2.389992 2.544650 3.104435 2.127759 3.056846 14 C 3.144675 4.035488 3.445178 1.389465 2.122084 15 H 4.035488 4.999704 4.163251 2.130281 2.438653 16 H 3.445178 4.163251 4.019644 2.127252 3.056789 11 12 13 14 15 11 C 0.000000 12 H 1.076065 0.000000 13 H 1.074234 1.801226 0.000000 14 C 2.411471 3.378191 2.704780 0.000000 15 H 3.377922 4.251921 3.755887 1.076036 0.000000 16 H 2.703994 3.755539 2.554341 1.074246 1.801286 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794632 -0.440726 1.117519 2 1 0 0.922553 -1.480369 1.362874 3 6 0 -0.378927 0.188389 1.514501 4 1 0 -0.979748 -0.264304 2.283915 5 1 0 -0.420546 1.261794 1.507554 6 6 0 1.566809 0.093154 0.093151 7 1 0 2.452461 -0.431494 -0.220245 8 1 0 1.640571 1.160993 0.002134 9 6 0 -0.794632 0.440726 -1.117519 10 1 0 -0.922553 1.480369 -1.362874 11 6 0 0.378927 -0.188389 -1.514501 12 1 0 0.979748 0.264304 -2.283915 13 1 0 0.420546 -1.261794 -1.507554 14 6 0 -1.566809 -0.093154 -0.093151 15 1 0 -2.452461 0.431494 0.220245 16 1 0 -1.640571 -1.160993 -0.002134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931901 4.0351990 2.4728457 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7938161636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 -0.000121 0.000004 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319794 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244875 0.000327644 -0.000169114 2 1 0.000007557 0.000012945 -0.000064462 3 6 -0.000188118 -0.000034679 0.000128389 4 1 0.000136404 0.000005808 0.000061031 5 1 0.000119330 -0.000000738 0.000048227 6 6 0.000212452 0.000001168 0.000190350 7 1 -0.000030425 -0.000012382 -0.000043305 8 1 0.000035429 -0.000001010 0.000061123 9 6 0.000244875 -0.000327644 0.000169114 10 1 -0.000007557 -0.000012945 0.000064462 11 6 0.000188118 0.000034679 -0.000128389 12 1 -0.000136404 -0.000005808 -0.000061031 13 1 -0.000119330 0.000000738 -0.000048227 14 6 -0.000212452 -0.000001168 -0.000190350 15 1 0.000030425 0.000012382 0.000043305 16 1 -0.000035429 0.000001010 -0.000061123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327644 RMS 0.000126098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184400 RMS 0.000071842 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06535 0.00507 0.01211 0.01348 0.01410 Eigenvalues --- 0.01769 0.02027 0.02099 0.02627 0.02947 Eigenvalues --- 0.03230 0.03395 0.03525 0.04696 0.05888 Eigenvalues --- 0.06792 0.06832 0.07018 0.07263 0.07428 Eigenvalues --- 0.08548 0.09075 0.10431 0.11814 0.13672 Eigenvalues --- 0.13868 0.14498 0.15872 0.32815 0.34979 Eigenvalues --- 0.37911 0.39025 0.39053 0.39689 0.39765 Eigenvalues --- 0.39851 0.39890 0.40430 0.40432 0.43544 Eigenvalues --- 0.48098 0.53743 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D4 D28 1 0.46826 -0.46826 0.26918 0.26918 0.23317 D1 R13 R2 R3 R14 1 0.23317 -0.14802 0.14802 -0.14553 0.14553 RFO step: Lambda0=0.000000000D+00 Lambda=-6.74749450D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186451 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 4.82D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 -0.00003 0.00000 0.00010 0.00010 2.03313 R2 2.62571 -0.00008 0.00000 -0.00024 -0.00024 2.62547 R3 2.62571 -0.00003 0.00000 -0.00021 -0.00021 2.62549 R4 2.03347 -0.00007 0.00000 -0.00026 -0.00025 2.03321 R5 2.03001 -0.00001 0.00000 0.00006 0.00006 2.03007 R6 3.81466 0.00002 0.00000 -0.00041 -0.00041 3.81426 R7 4.63826 0.00009 0.00000 0.00265 0.00265 4.64091 R8 2.03341 -0.00001 0.00000 -0.00001 -0.00001 2.03340 R9 2.03003 0.00000 0.00000 0.00006 0.00006 2.03009 R10 3.81466 0.00002 0.00000 -0.00041 -0.00041 3.81426 R11 4.63826 0.00009 0.00000 0.00265 0.00265 4.64091 R12 2.03303 -0.00003 0.00000 0.00010 0.00010 2.03313 R13 2.62571 -0.00008 0.00000 -0.00024 -0.00024 2.62547 R14 2.62571 -0.00003 0.00000 -0.00021 -0.00021 2.62549 R15 2.03347 -0.00007 0.00000 -0.00026 -0.00025 2.03321 R16 2.03001 -0.00001 0.00000 0.00006 0.00006 2.03007 R17 2.03341 -0.00001 0.00000 -0.00001 -0.00001 2.03340 R18 2.03003 0.00000 0.00000 0.00006 0.00006 2.03009 A1 2.06327 -0.00005 0.00000 -0.00112 -0.00112 2.06216 A2 2.06390 -0.00012 0.00000 -0.00179 -0.00179 2.06211 A3 2.10139 0.00018 0.00000 0.00300 0.00300 2.10439 A4 2.07762 -0.00004 0.00000 -0.00162 -0.00162 2.07600 A5 2.07522 -0.00011 0.00000 -0.00047 -0.00047 2.07474 A6 1.77862 -0.00011 0.00000 -0.00074 -0.00073 1.77788 A7 1.98598 0.00009 0.00000 0.00022 0.00022 1.98620 A8 1.68244 0.00016 0.00000 0.00234 0.00234 1.68479 A9 2.07692 0.00009 0.00000 -0.00080 -0.00080 2.07612 A10 2.07438 -0.00006 0.00000 0.00050 0.00050 2.07487 A11 1.77882 -0.00006 0.00000 -0.00070 -0.00070 1.77812 A12 2.22416 -0.00009 0.00000 -0.00128 -0.00128 2.22288 A13 1.98611 -0.00001 0.00000 0.00012 0.00012 1.98623 A14 1.75624 -0.00007 0.00000 -0.00061 -0.00061 1.75564 A15 1.51957 0.00000 0.00000 0.00166 0.00166 1.52123 A16 1.68260 0.00010 0.00000 0.00174 0.00174 1.68434 A17 1.43544 0.00006 0.00000 0.00013 0.00013 1.43557 A18 2.06327 -0.00005 0.00000 -0.00112 -0.00112 2.06216 A19 2.06390 -0.00012 0.00000 -0.00179 -0.00179 2.06211 A20 2.10139 0.00018 0.00000 0.00300 0.00300 2.10439 A21 1.77862 -0.00011 0.00000 -0.00074 -0.00073 1.77788 A22 1.68244 0.00016 0.00000 0.00234 0.00234 1.68479 A23 2.07762 -0.00004 0.00000 -0.00162 -0.00162 2.07600 A24 2.07522 -0.00011 0.00000 -0.00047 -0.00047 2.07474 A25 1.98598 0.00009 0.00000 0.00022 0.00022 1.98620 A26 1.77882 -0.00006 0.00000 -0.00070 -0.00070 1.77812 A27 1.75624 -0.00007 0.00000 -0.00061 -0.00061 1.75564 A28 1.68260 0.00010 0.00000 0.00174 0.00174 1.68434 A29 2.22416 -0.00009 0.00000 -0.00128 -0.00128 2.22288 A30 1.51957 0.00000 0.00000 0.00166 0.00166 1.52123 A31 1.43544 0.00006 0.00000 0.00013 0.00013 1.43557 A32 2.07692 0.00009 0.00000 -0.00080 -0.00080 2.07612 A33 2.07438 -0.00006 0.00000 0.00050 0.00050 2.07487 A34 1.98611 -0.00001 0.00000 0.00012 0.00012 1.98623 D1 0.31403 0.00004 0.00000 0.00129 0.00129 0.31531 D2 2.87021 -0.00003 0.00000 -0.00207 -0.00207 2.86813 D3 -1.59314 0.00005 0.00000 0.00010 0.00010 -1.59304 D4 3.10064 0.00006 0.00000 0.00121 0.00120 3.10185 D5 -0.62636 -0.00002 0.00000 -0.00216 -0.00216 -0.62852 D6 1.19348 0.00007 0.00000 0.00002 0.00002 1.19350 D7 -0.31679 0.00002 0.00000 0.00155 0.00155 -0.31524 D8 -2.87043 0.00000 0.00000 0.00184 0.00184 -2.86859 D9 1.59291 -0.00006 0.00000 0.00001 0.00001 1.59292 D10 1.61220 0.00004 0.00000 0.00215 0.00215 1.61435 D11 -3.10328 -0.00001 0.00000 0.00150 0.00150 -3.10179 D12 0.62626 -0.00003 0.00000 0.00179 0.00179 0.62805 D13 -1.19358 -0.00010 0.00000 -0.00004 -0.00004 -1.19362 D14 -1.17429 0.00001 0.00000 0.00210 0.00210 -1.17219 D15 -0.96054 0.00013 0.00000 0.00272 0.00272 -0.95782 D16 -3.10619 0.00009 0.00000 0.00406 0.00406 -3.10213 D17 1.15710 0.00008 0.00000 0.00361 0.00361 1.16071 D18 1.15788 0.00004 0.00000 0.00277 0.00277 1.16065 D19 -0.98777 0.00000 0.00000 0.00411 0.00411 -0.98365 D20 -3.00766 -0.00001 0.00000 0.00366 0.00366 -3.00400 D21 0.96054 -0.00013 0.00000 -0.00272 -0.00272 0.95782 D22 -1.15788 -0.00004 0.00000 -0.00277 -0.00277 -1.16065 D23 3.10619 -0.00009 0.00000 -0.00406 -0.00406 3.10213 D24 0.98777 0.00000 0.00000 -0.00411 -0.00411 0.98365 D25 -1.15710 -0.00008 0.00000 -0.00361 -0.00361 -1.16071 D26 3.00766 0.00001 0.00000 -0.00366 -0.00366 3.00400 D27 1.59314 -0.00005 0.00000 -0.00010 -0.00010 1.59304 D28 -0.31403 -0.00004 0.00000 -0.00129 -0.00129 -0.31531 D29 -2.87021 0.00003 0.00000 0.00207 0.00207 -2.86813 D30 -1.19348 -0.00007 0.00000 -0.00002 -0.00002 -1.19350 D31 -3.10064 -0.00006 0.00000 -0.00121 -0.00120 -3.10185 D32 0.62636 0.00002 0.00000 0.00216 0.00216 0.62852 D33 -1.59291 0.00006 0.00000 -0.00001 -0.00001 -1.59292 D34 -1.61220 -0.00004 0.00000 -0.00215 -0.00215 -1.61435 D35 0.31679 -0.00002 0.00000 -0.00155 -0.00155 0.31524 D36 2.87043 0.00000 0.00000 -0.00184 -0.00184 2.86859 D37 1.19358 0.00010 0.00000 0.00004 0.00004 1.19362 D38 1.17429 -0.00001 0.00000 -0.00210 -0.00210 1.17219 D39 3.10328 0.00001 0.00000 -0.00150 -0.00150 3.10179 D40 -0.62626 0.00003 0.00000 -0.00179 -0.00179 -0.62805 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006047 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-3.374115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057158 -2.721231 -1.673697 2 1 0 -1.928939 -3.760955 -1.428610 3 6 0 -3.231177 -2.093876 -1.275744 4 1 0 -3.829255 -2.548483 -0.505511 5 1 0 -3.272971 -1.020430 -1.280217 6 6 0 -1.283494 -2.188907 -2.697598 7 1 0 -0.398825 -2.715845 -3.009906 8 1 0 -1.207135 -1.121244 -2.788897 9 6 0 -3.644654 -1.844228 -3.907377 10 1 0 -3.772872 -0.804503 -4.152464 11 6 0 -2.470634 -2.471583 -4.305330 12 1 0 -1.872557 -2.016975 -5.075563 13 1 0 -2.428841 -3.545028 -4.300857 14 6 0 -4.418318 -2.376552 -2.883476 15 1 0 -5.302987 -1.849613 -2.571168 16 1 0 -4.494677 -3.444215 -2.792177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075888 0.000000 3 C 1.389339 2.120931 0.000000 4 H 2.129514 2.435857 1.075930 0.000000 5 H 2.127381 3.055965 1.074268 1.801268 0.000000 6 C 1.389352 2.120912 2.413332 3.378675 2.707827 7 H 2.129683 2.435981 3.378814 4.250630 3.758587 8 H 2.127480 3.056053 2.707839 3.758508 2.560070 9 C 2.877256 3.572367 2.675589 3.478900 2.778265 10 H 3.572367 4.422678 3.198661 4.042885 2.923410 11 C 2.675589 3.198661 3.146343 4.036135 3.449767 12 H 3.478900 4.042885 4.036135 4.999655 4.166403 13 H 2.778265 2.923410 3.449767 4.166403 4.026216 14 C 2.675340 3.198471 2.018418 2.455865 2.391929 15 H 3.478588 4.042631 2.455643 2.631966 2.544614 16 H 2.777625 2.922781 2.391530 2.544398 3.106979 6 7 8 9 10 6 C 0.000000 7 H 1.076029 0.000000 8 H 1.074277 1.801378 0.000000 9 C 2.675340 3.478588 2.777625 0.000000 10 H 3.198471 4.042631 2.922781 1.075888 0.000000 11 C 2.018418 2.455643 2.391530 1.389339 2.120931 12 H 2.455865 2.631966 2.544398 2.129514 2.435857 13 H 2.391929 2.544614 3.106979 2.127381 3.055965 14 C 3.145931 4.035769 3.449122 1.389352 2.120912 15 H 4.035769 4.999365 4.165805 2.129683 2.435981 16 H 3.449122 4.165805 4.025436 2.127480 3.056053 11 12 13 14 15 11 C 0.000000 12 H 1.075930 0.000000 13 H 1.074268 1.801268 0.000000 14 C 2.413332 3.378675 2.707827 0.000000 15 H 3.378814 4.250630 3.758587 1.076029 0.000000 16 H 2.707839 3.758508 2.560070 1.074277 1.801378 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793748 -0.438502 1.116840 2 1 0 0.921967 -1.478226 1.361927 3 6 0 -0.380271 0.188854 1.514793 4 1 0 -0.978349 -0.265754 2.285026 5 1 0 -0.422065 1.262299 1.510320 6 6 0 1.567412 0.093822 0.092939 7 1 0 2.452081 -0.433116 -0.219369 8 1 0 1.643771 1.161486 0.001640 9 6 0 -0.793748 0.438502 -1.116840 10 1 0 -0.921967 1.478226 -1.361927 11 6 0 0.380271 -0.188854 -1.514793 12 1 0 0.978349 0.265754 -2.285026 13 1 0 0.422065 -1.262299 -1.510320 14 6 0 -1.567412 -0.093822 -0.092939 15 1 0 -2.452081 0.433116 0.219369 16 1 0 -1.643771 -1.161486 -0.001640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887075 4.0389414 2.4724966 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7906365170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000079 -0.000167 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320349 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113564 -0.000260630 0.000115865 2 1 -0.000026248 -0.000010957 -0.000033101 3 6 0.000235092 0.000076547 0.000060949 4 1 -0.000073644 0.000000433 0.000041881 5 1 -0.000060027 0.000005178 -0.000109632 6 6 0.000050586 0.000045601 0.000166057 7 1 0.000010304 0.000034047 -0.000009166 8 1 -0.000065505 -0.000002962 -0.000055225 9 6 -0.000113564 0.000260630 -0.000115865 10 1 0.000026248 0.000010957 0.000033101 11 6 -0.000235092 -0.000076547 -0.000060949 12 1 0.000073644 -0.000000433 -0.000041881 13 1 0.000060027 -0.000005178 0.000109632 14 6 -0.000050586 -0.000045601 -0.000166057 15 1 -0.000010304 -0.000034047 0.000009166 16 1 0.000065505 0.000002962 0.000055225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260630 RMS 0.000096768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126421 RMS 0.000051799 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06533 0.00916 0.01211 0.01314 0.01410 Eigenvalues --- 0.01768 0.02027 0.02060 0.02576 0.02947 Eigenvalues --- 0.03196 0.03354 0.03525 0.04695 0.06202 Eigenvalues --- 0.06793 0.06833 0.07021 0.07221 0.07428 Eigenvalues --- 0.08625 0.09058 0.10431 0.12009 0.13679 Eigenvalues --- 0.13893 0.15735 0.15879 0.32819 0.34976 Eigenvalues --- 0.37932 0.39028 0.39053 0.39689 0.39765 Eigenvalues --- 0.39856 0.39890 0.40430 0.40432 0.43542 Eigenvalues --- 0.48119 0.53737 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D4 D28 1 -0.46841 0.46841 -0.26904 -0.26904 -0.23301 D1 R13 R2 R3 R14 1 -0.23301 0.14812 -0.14812 0.14553 -0.14553 RFO step: Lambda0=0.000000000D+00 Lambda=-4.23536659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136452 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 9.67D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00000 0.00000 -0.00008 -0.00008 2.03305 R2 2.62547 0.00003 0.00000 -0.00008 -0.00008 2.62539 R3 2.62549 -0.00001 0.00000 -0.00014 -0.00014 2.62536 R4 2.03321 0.00006 0.00000 0.00008 0.00008 2.03329 R5 2.03007 0.00001 0.00000 -0.00006 -0.00006 2.03001 R6 3.81426 0.00011 0.00000 0.00345 0.00344 3.81770 R7 4.64091 0.00001 0.00000 0.00193 0.00193 4.64285 R8 2.03340 -0.00001 0.00000 -0.00006 -0.00006 2.03334 R9 2.03009 0.00000 0.00000 -0.00005 -0.00005 2.03004 R10 3.81426 0.00011 0.00000 0.00345 0.00344 3.81770 R11 4.64091 0.00001 0.00000 0.00193 0.00193 4.64285 R12 2.03313 0.00000 0.00000 -0.00008 -0.00008 2.03305 R13 2.62547 0.00003 0.00000 -0.00008 -0.00008 2.62539 R14 2.62549 -0.00001 0.00000 -0.00014 -0.00014 2.62536 R15 2.03321 0.00006 0.00000 0.00008 0.00008 2.03329 R16 2.03007 0.00001 0.00000 -0.00006 -0.00006 2.03001 R17 2.03340 -0.00001 0.00000 -0.00006 -0.00006 2.03334 R18 2.03009 0.00000 0.00000 -0.00005 -0.00005 2.03004 A1 2.06216 0.00005 0.00000 0.00069 0.00069 2.06285 A2 2.06211 0.00006 0.00000 0.00093 0.00093 2.06304 A3 2.10439 -0.00013 0.00000 -0.00141 -0.00141 2.10299 A4 2.07600 0.00003 0.00000 0.00113 0.00113 2.07713 A5 2.07474 0.00006 0.00000 -0.00012 -0.00012 2.07463 A6 1.77788 0.00009 0.00000 -0.00060 -0.00061 1.77728 A7 1.98620 -0.00004 0.00000 0.00039 0.00039 1.98659 A8 1.68479 -0.00012 0.00000 -0.00121 -0.00121 1.68357 A9 2.07612 -0.00003 0.00000 0.00119 0.00119 2.07731 A10 2.07487 0.00005 0.00000 -0.00038 -0.00038 2.07449 A11 1.77812 0.00000 0.00000 -0.00046 -0.00046 1.77766 A12 2.22288 0.00003 0.00000 -0.00052 -0.00052 2.22236 A13 1.98623 0.00000 0.00000 0.00019 0.00019 1.98642 A14 1.75564 0.00004 0.00000 -0.00033 -0.00033 1.75531 A15 1.52123 -0.00002 0.00000 -0.00160 -0.00160 1.51963 A16 1.68434 -0.00007 0.00000 -0.00105 -0.00105 1.68329 A17 1.43557 -0.00004 0.00000 0.00037 0.00037 1.43593 A18 2.06216 0.00005 0.00000 0.00069 0.00069 2.06285 A19 2.06211 0.00006 0.00000 0.00093 0.00093 2.06304 A20 2.10439 -0.00013 0.00000 -0.00141 -0.00141 2.10299 A21 1.77788 0.00009 0.00000 -0.00060 -0.00061 1.77728 A22 1.68479 -0.00012 0.00000 -0.00121 -0.00121 1.68357 A23 2.07600 0.00003 0.00000 0.00113 0.00113 2.07713 A24 2.07474 0.00006 0.00000 -0.00012 -0.00012 2.07463 A25 1.98620 -0.00004 0.00000 0.00039 0.00039 1.98659 A26 1.77812 0.00000 0.00000 -0.00046 -0.00046 1.77766 A27 1.75564 0.00004 0.00000 -0.00033 -0.00033 1.75531 A28 1.68434 -0.00007 0.00000 -0.00105 -0.00105 1.68329 A29 2.22288 0.00003 0.00000 -0.00052 -0.00052 2.22236 A30 1.52123 -0.00002 0.00000 -0.00160 -0.00160 1.51963 A31 1.43557 -0.00004 0.00000 0.00037 0.00037 1.43593 A32 2.07612 -0.00003 0.00000 0.00119 0.00119 2.07731 A33 2.07487 0.00005 0.00000 -0.00038 -0.00038 2.07449 A34 1.98623 0.00000 0.00000 0.00019 0.00019 1.98642 D1 0.31531 -0.00001 0.00000 -0.00006 -0.00006 0.31525 D2 2.86813 0.00007 0.00000 0.00264 0.00264 2.87078 D3 -1.59304 0.00001 0.00000 0.00077 0.00077 -1.59227 D4 3.10185 -0.00003 0.00000 0.00082 0.00082 3.10267 D5 -0.62852 0.00005 0.00000 0.00353 0.00353 -0.62499 D6 1.19350 -0.00001 0.00000 0.00165 0.00165 1.19515 D7 -0.31524 0.00000 0.00000 -0.00069 -0.00069 -0.31593 D8 -2.86859 -0.00003 0.00000 -0.00258 -0.00258 -2.87117 D9 1.59292 0.00004 0.00000 -0.00090 -0.00090 1.59203 D10 1.61435 -0.00004 0.00000 -0.00238 -0.00238 1.61198 D11 -3.10179 0.00002 0.00000 -0.00152 -0.00152 -3.10331 D12 0.62805 -0.00001 0.00000 -0.00341 -0.00341 0.62464 D13 -1.19362 0.00006 0.00000 -0.00173 -0.00173 -1.19535 D14 -1.17219 -0.00002 0.00000 -0.00321 -0.00321 -1.17540 D15 -0.95782 -0.00010 0.00000 -0.00198 -0.00198 -0.95980 D16 -3.10213 -0.00008 0.00000 -0.00298 -0.00298 -3.10511 D17 1.16071 -0.00007 0.00000 -0.00283 -0.00283 1.15788 D18 1.16065 -0.00005 0.00000 -0.00264 -0.00264 1.15801 D19 -0.98365 -0.00003 0.00000 -0.00364 -0.00364 -0.98730 D20 -3.00400 -0.00002 0.00000 -0.00350 -0.00350 -3.00750 D21 0.95782 0.00010 0.00000 0.00198 0.00198 0.95980 D22 -1.16065 0.00005 0.00000 0.00264 0.00264 -1.15801 D23 3.10213 0.00008 0.00000 0.00298 0.00298 3.10511 D24 0.98365 0.00003 0.00000 0.00364 0.00364 0.98730 D25 -1.16071 0.00007 0.00000 0.00283 0.00283 -1.15788 D26 3.00400 0.00002 0.00000 0.00350 0.00350 3.00750 D27 1.59304 -0.00001 0.00000 -0.00077 -0.00077 1.59227 D28 -0.31531 0.00001 0.00000 0.00006 0.00006 -0.31525 D29 -2.86813 -0.00007 0.00000 -0.00264 -0.00264 -2.87078 D30 -1.19350 0.00001 0.00000 -0.00165 -0.00165 -1.19515 D31 -3.10185 0.00003 0.00000 -0.00082 -0.00082 -3.10267 D32 0.62852 -0.00005 0.00000 -0.00353 -0.00353 0.62499 D33 -1.59292 -0.00004 0.00000 0.00090 0.00090 -1.59203 D34 -1.61435 0.00004 0.00000 0.00238 0.00238 -1.61198 D35 0.31524 0.00000 0.00000 0.00069 0.00069 0.31593 D36 2.86859 0.00003 0.00000 0.00258 0.00258 2.87117 D37 1.19362 -0.00006 0.00000 0.00173 0.00173 1.19535 D38 1.17219 0.00002 0.00000 0.00321 0.00321 1.17540 D39 3.10179 -0.00002 0.00000 0.00152 0.00152 3.10331 D40 -0.62805 0.00001 0.00000 0.00341 0.00341 -0.62464 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004032 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-2.117834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056975 -2.722508 -1.673433 2 1 0 -1.929441 -3.762428 -1.428999 3 6 0 -3.230117 -2.093756 -1.275248 4 1 0 -3.829602 -2.546938 -0.505212 5 1 0 -3.271207 -1.020327 -1.281791 6 6 0 -1.283438 -2.188885 -2.696655 7 1 0 -0.398242 -2.714169 -3.010152 8 1 0 -1.209268 -1.121072 -2.787703 9 6 0 -3.644837 -1.842950 -3.907641 10 1 0 -3.772371 -0.803031 -4.152075 11 6 0 -2.471695 -2.471702 -4.305826 12 1 0 -1.872210 -2.018520 -5.075862 13 1 0 -2.430605 -3.545131 -4.299283 14 6 0 -4.418374 -2.376573 -2.884419 15 1 0 -5.303570 -1.851290 -2.570922 16 1 0 -4.492543 -3.444386 -2.793371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389296 2.121288 0.000000 4 H 2.130205 2.437501 1.075970 0.000000 5 H 2.127243 3.056325 1.074235 1.801505 0.000000 6 C 1.389279 2.121393 2.412262 3.378399 2.705290 7 H 2.130325 2.437921 3.378509 4.251696 3.756362 8 H 2.127158 3.056384 2.705082 3.756196 2.555291 9 C 2.878648 3.573604 2.676638 3.479405 2.776940 10 H 3.573604 4.423750 3.199398 4.042783 2.921799 11 C 2.676638 3.199398 3.146816 4.036613 3.448260 12 H 3.479405 4.042783 4.036613 5.000145 4.165160 13 H 2.776940 2.921799 3.448260 4.165160 4.023245 14 C 2.676259 3.199004 2.020240 2.456889 2.392449 15 H 3.479208 4.042423 2.456984 2.631286 2.546146 16 H 2.776214 2.920985 2.392199 2.545697 3.106863 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074251 1.801445 0.000000 9 C 2.676259 3.479208 2.776214 0.000000 10 H 3.199004 4.042423 2.920985 1.075846 0.000000 11 C 2.020240 2.456984 2.392199 1.389296 2.121288 12 H 2.456889 2.631286 2.545697 2.130205 2.437501 13 H 2.392449 2.546146 3.106863 2.127243 3.056325 14 C 3.146157 4.036241 3.447317 1.389279 2.121393 15 H 4.036241 4.999973 4.164555 2.130325 2.437921 16 H 3.447317 4.164555 4.022153 2.127158 3.056384 11 12 13 14 15 11 C 0.000000 12 H 1.075970 0.000000 13 H 1.074235 1.801505 0.000000 14 C 2.412262 3.378399 2.705290 0.000000 15 H 3.378509 4.251696 3.756362 1.075999 0.000000 16 H 2.705082 3.756196 2.555291 1.074251 1.801445 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793931 -0.439779 1.117104 2 1 0 0.921465 -1.479698 1.361538 3 6 0 -0.379211 0.188973 1.515289 4 1 0 -0.978696 -0.264209 2.285325 5 1 0 -0.420301 1.262402 1.508746 6 6 0 1.567468 0.093844 0.093882 7 1 0 2.452664 -0.431439 -0.219615 8 1 0 1.641638 1.161657 0.002834 9 6 0 -0.793931 0.439779 -1.117104 10 1 0 -0.921465 1.479698 -1.361538 11 6 0 0.379211 -0.188973 -1.515289 12 1 0 0.978696 0.264209 -2.285325 13 1 0 0.420301 -1.262402 -1.508746 14 6 0 -1.567468 -0.093844 -0.093882 15 1 0 -2.452664 0.431439 0.219615 16 1 0 -1.641638 -1.161657 -0.002834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907760 4.0345278 2.4721143 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7693536815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000012 0.000077 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322363 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035829 0.000022029 0.000060360 2 1 0.000005467 -0.000001458 -0.000015045 3 6 0.000039336 -0.000043873 -0.000040547 4 1 -0.000001057 -0.000003769 0.000018039 5 1 -0.000022525 0.000003190 -0.000009687 6 6 0.000021231 -0.000009355 0.000021596 7 1 -0.000014180 -0.000016745 0.000010280 8 1 0.000006724 -0.000004900 -0.000011644 9 6 -0.000035829 -0.000022029 -0.000060360 10 1 -0.000005467 0.000001458 0.000015045 11 6 -0.000039336 0.000043873 0.000040547 12 1 0.000001057 0.000003769 -0.000018039 13 1 0.000022525 -0.000003190 0.000009687 14 6 -0.000021231 0.000009355 -0.000021596 15 1 0.000014180 0.000016745 -0.000010280 16 1 -0.000006724 0.000004900 0.000011644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060360 RMS 0.000023748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031716 RMS 0.000012528 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06535 0.01107 0.01211 0.01316 0.01410 Eigenvalues --- 0.01769 0.01831 0.02027 0.02528 0.02948 Eigenvalues --- 0.03176 0.03343 0.03526 0.04697 0.06289 Eigenvalues --- 0.06742 0.06833 0.07021 0.07160 0.07429 Eigenvalues --- 0.08648 0.09016 0.10434 0.12047 0.13681 Eigenvalues --- 0.13894 0.15884 0.16014 0.32820 0.34978 Eigenvalues --- 0.37942 0.39028 0.39053 0.39689 0.39765 Eigenvalues --- 0.39857 0.39890 0.40430 0.40432 0.43543 Eigenvalues --- 0.48124 0.53732 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D4 D28 1 0.46823 -0.46823 0.26917 0.26917 0.23316 D1 R13 R2 R3 R14 1 0.23316 -0.14804 0.14804 -0.14550 0.14550 RFO step: Lambda0=0.000000000D+00 Lambda=-2.17978673D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028342 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.39D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R2 2.62539 -0.00001 0.00000 -0.00003 -0.00003 2.62536 R3 2.62536 -0.00002 0.00000 0.00000 0.00000 2.62535 R4 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81770 0.00003 0.00000 0.00013 0.00013 3.81783 R7 4.64285 0.00001 0.00000 0.00051 0.00051 4.64336 R8 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R9 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R10 3.81770 0.00003 0.00000 0.00013 0.00013 3.81783 R11 4.64285 0.00001 0.00000 0.00051 0.00051 4.64336 R12 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R13 2.62539 -0.00001 0.00000 -0.00003 -0.00003 2.62536 R14 2.62536 -0.00002 0.00000 0.00000 0.00000 2.62535 R15 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R18 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 2.06285 0.00001 0.00000 0.00000 0.00000 2.06285 A2 2.06304 0.00000 0.00000 -0.00017 -0.00017 2.06288 A3 2.10299 -0.00002 0.00000 0.00010 0.00010 2.10308 A4 2.07713 0.00001 0.00000 -0.00010 -0.00010 2.07703 A5 2.07463 0.00001 0.00000 0.00019 0.00019 2.07481 A6 1.77728 0.00003 0.00000 0.00033 0.00033 1.77761 A7 1.98659 -0.00001 0.00000 -0.00018 -0.00018 1.98641 A8 1.68357 -0.00002 0.00000 -0.00041 -0.00041 1.68316 A9 2.07731 -0.00002 0.00000 -0.00027 -0.00027 2.07704 A10 2.07449 0.00001 0.00000 0.00031 0.00031 2.07480 A11 1.77766 -0.00001 0.00000 -0.00007 -0.00007 1.77759 A12 2.22236 0.00000 0.00000 -0.00013 -0.00013 2.22223 A13 1.98642 0.00000 0.00000 0.00006 0.00006 1.98649 A14 1.75531 0.00001 0.00000 -0.00003 -0.00003 1.75528 A15 1.51963 0.00001 0.00000 0.00017 0.00017 1.51980 A16 1.68329 -0.00001 0.00000 -0.00010 -0.00010 1.68319 A17 1.43593 -0.00001 0.00000 -0.00020 -0.00020 1.43573 A18 2.06285 0.00001 0.00000 0.00000 0.00000 2.06285 A19 2.06304 0.00000 0.00000 -0.00017 -0.00017 2.06288 A20 2.10299 -0.00002 0.00000 0.00010 0.00010 2.10308 A21 1.77728 0.00003 0.00000 0.00033 0.00033 1.77761 A22 1.68357 -0.00002 0.00000 -0.00041 -0.00041 1.68316 A23 2.07713 0.00001 0.00000 -0.00010 -0.00010 2.07703 A24 2.07463 0.00001 0.00000 0.00019 0.00019 2.07481 A25 1.98659 -0.00001 0.00000 -0.00018 -0.00018 1.98641 A26 1.77766 -0.00001 0.00000 -0.00007 -0.00007 1.77759 A27 1.75531 0.00001 0.00000 -0.00003 -0.00003 1.75528 A28 1.68329 -0.00001 0.00000 -0.00010 -0.00010 1.68319 A29 2.22236 0.00000 0.00000 -0.00013 -0.00013 2.22223 A30 1.51963 0.00001 0.00000 0.00017 0.00017 1.51980 A31 1.43593 -0.00001 0.00000 -0.00020 -0.00020 1.43573 A32 2.07731 -0.00002 0.00000 -0.00027 -0.00027 2.07704 A33 2.07449 0.00001 0.00000 0.00031 0.00031 2.07480 A34 1.98642 0.00000 0.00000 0.00006 0.00006 1.98649 D1 0.31525 0.00001 0.00000 0.00050 0.00050 0.31576 D2 2.87078 0.00002 0.00000 0.00027 0.00027 2.87104 D3 -1.59227 0.00001 0.00000 0.00005 0.00005 -1.59221 D4 3.10267 0.00000 0.00000 0.00025 0.00025 3.10292 D5 -0.62499 0.00000 0.00000 0.00002 0.00002 -0.62497 D6 1.19515 -0.00001 0.00000 -0.00020 -0.00020 1.19495 D7 -0.31593 0.00001 0.00000 0.00038 0.00038 -0.31555 D8 -2.87117 0.00000 0.00000 0.00015 0.00015 -2.87102 D9 1.59203 0.00001 0.00000 0.00019 0.00019 1.59222 D10 1.61198 0.00000 0.00000 0.00025 0.00025 1.61223 D11 -3.10331 0.00002 0.00000 0.00059 0.00059 -3.10272 D12 0.62464 0.00001 0.00000 0.00036 0.00036 0.62500 D13 -1.19535 0.00003 0.00000 0.00041 0.00041 -1.19494 D14 -1.17540 0.00002 0.00000 0.00047 0.00047 -1.17493 D15 -0.95980 -0.00001 0.00000 0.00021 0.00021 -0.95958 D16 -3.10511 0.00000 0.00000 0.00053 0.00053 -3.10457 D17 1.15788 0.00000 0.00000 0.00050 0.00050 1.15837 D18 1.15801 0.00000 0.00000 0.00037 0.00037 1.15838 D19 -0.98730 0.00001 0.00000 0.00069 0.00069 -0.98661 D20 -3.00750 0.00001 0.00000 0.00065 0.00065 -3.00685 D21 0.95980 0.00001 0.00000 -0.00021 -0.00021 0.95958 D22 -1.15801 0.00000 0.00000 -0.00037 -0.00037 -1.15838 D23 3.10511 0.00000 0.00000 -0.00053 -0.00053 3.10457 D24 0.98730 -0.00001 0.00000 -0.00069 -0.00069 0.98661 D25 -1.15788 0.00000 0.00000 -0.00050 -0.00050 -1.15837 D26 3.00750 -0.00001 0.00000 -0.00065 -0.00065 3.00685 D27 1.59227 -0.00001 0.00000 -0.00005 -0.00005 1.59221 D28 -0.31525 -0.00001 0.00000 -0.00050 -0.00050 -0.31576 D29 -2.87078 -0.00002 0.00000 -0.00027 -0.00027 -2.87104 D30 -1.19515 0.00001 0.00000 0.00020 0.00020 -1.19495 D31 -3.10267 0.00000 0.00000 -0.00025 -0.00025 -3.10292 D32 0.62499 0.00000 0.00000 -0.00002 -0.00002 0.62497 D33 -1.59203 -0.00001 0.00000 -0.00019 -0.00019 -1.59222 D34 -1.61198 0.00000 0.00000 -0.00025 -0.00025 -1.61223 D35 0.31593 -0.00001 0.00000 -0.00038 -0.00038 0.31555 D36 2.87117 0.00000 0.00000 -0.00015 -0.00015 2.87102 D37 1.19535 -0.00003 0.00000 -0.00041 -0.00041 1.19494 D38 1.17540 -0.00002 0.00000 -0.00047 -0.00047 1.17493 D39 3.10331 -0.00002 0.00000 -0.00059 -0.00059 3.10272 D40 -0.62464 -0.00001 0.00000 -0.00036 -0.00036 -0.62500 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.089890D-07 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) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0202 -DE/DX = 0.0 ! ! R11 R(6,12) 2.4569 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1926 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2036 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4922 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0108 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8673 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8305 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8232 -DE/DX = 0.0 ! ! A8 A(5,3,14) 96.4616 -DE/DX = 0.0 ! ! A9 A(1,6,7) 119.0211 -DE/DX = 0.0 ! ! A10 A(1,6,8) 118.8595 -DE/DX = 0.0 ! ! A11 A(1,6,11) 101.8523 -DE/DX = 0.0 ! ! A12 A(1,6,12) 127.3318 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8136 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5717 -DE/DX = 0.0 ! ! A15 A(7,6,12) 87.0684 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4452 -DE/DX = 0.0 ! ! A17 A(8,6,12) 82.2728 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.2036 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4922 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8305 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4616 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0108 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8673 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8232 -DE/DX = 0.0 ! ! A26 A(3,14,9) 101.8523 -DE/DX = 0.0 ! ! A27 A(3,14,15) 100.5717 -DE/DX = 0.0 ! ! A28 A(3,14,16) 96.4452 -DE/DX = 0.0 ! ! A29 A(4,14,9) 127.3318 -DE/DX = 0.0 ! ! A30 A(4,14,15) 87.0684 -DE/DX = 0.0 ! ! A31 A(4,14,16) 82.2728 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0211 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8595 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8136 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0627 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4833 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2302 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.77 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8094 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.477 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.1014 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5059 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2165 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) 92.3595 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.8065 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.789 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4886 -DE/DX = 0.0 ! ! D14 D(3,1,6,12) -67.3456 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9923 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -177.9095 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 66.3415 -DE/DX = 0.0 ! ! D18 D(5,3,14,9) 66.3492 -DE/DX = 0.0 ! ! D19 D(5,3,14,15) -56.568 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) -172.317 -DE/DX = 0.0 ! ! D21 D(1,6,11,9) 54.9923 -DE/DX = 0.0 ! ! D22 D(1,6,11,13) -66.3492 -DE/DX = 0.0 ! ! D23 D(7,6,11,9) 177.9095 -DE/DX = 0.0 ! ! D24 D(7,6,11,13) 56.568 -DE/DX = 0.0 ! ! D25 D(8,6,11,9) -66.3415 -DE/DX = 0.0 ! ! D26 D(8,6,11,13) 172.317 -DE/DX = 0.0 ! ! D27 D(10,9,11,6) 91.2302 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -18.0627 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -164.4833 -DE/DX = 0.0 ! ! D30 D(14,9,11,6) -68.477 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.77 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 35.8094 -DE/DX = 0.0 ! ! D33 D(10,9,14,3) -91.2165 -DE/DX = 0.0 ! ! D34 D(10,9,14,4) -92.3595 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 18.1014 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 164.5059 -DE/DX = 0.0 ! ! D37 D(11,9,14,3) 68.4886 -DE/DX = 0.0 ! ! D38 D(11,9,14,4) 67.3456 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) 177.8065 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) -35.789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056975 -2.722508 -1.673433 2 1 0 -1.929441 -3.762428 -1.428999 3 6 0 -3.230117 -2.093756 -1.275248 4 1 0 -3.829602 -2.546938 -0.505212 5 1 0 -3.271207 -1.020327 -1.281791 6 6 0 -1.283438 -2.188885 -2.696655 7 1 0 -0.398242 -2.714169 -3.010152 8 1 0 -1.209268 -1.121072 -2.787703 9 6 0 -3.644837 -1.842950 -3.907641 10 1 0 -3.772371 -0.803031 -4.152075 11 6 0 -2.471695 -2.471702 -4.305826 12 1 0 -1.872210 -2.018520 -5.075862 13 1 0 -2.430605 -3.545131 -4.299283 14 6 0 -4.418374 -2.376573 -2.884419 15 1 0 -5.303570 -1.851290 -2.570922 16 1 0 -4.492543 -3.444386 -2.793371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389296 2.121288 0.000000 4 H 2.130205 2.437501 1.075970 0.000000 5 H 2.127243 3.056325 1.074235 1.801505 0.000000 6 C 1.389279 2.121393 2.412262 3.378399 2.705290 7 H 2.130325 2.437921 3.378509 4.251696 3.756362 8 H 2.127158 3.056384 2.705082 3.756196 2.555291 9 C 2.878648 3.573604 2.676638 3.479405 2.776940 10 H 3.573604 4.423750 3.199398 4.042783 2.921799 11 C 2.676638 3.199398 3.146816 4.036613 3.448260 12 H 3.479405 4.042783 4.036613 5.000145 4.165160 13 H 2.776940 2.921799 3.448260 4.165160 4.023245 14 C 2.676259 3.199004 2.020240 2.456889 2.392449 15 H 3.479208 4.042423 2.456984 2.631286 2.546146 16 H 2.776214 2.920985 2.392199 2.545697 3.106863 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074251 1.801445 0.000000 9 C 2.676259 3.479208 2.776214 0.000000 10 H 3.199004 4.042423 2.920985 1.075846 0.000000 11 C 2.020240 2.456984 2.392199 1.389296 2.121288 12 H 2.456889 2.631286 2.545697 2.130205 2.437501 13 H 2.392449 2.546146 3.106863 2.127243 3.056325 14 C 3.146157 4.036241 3.447317 1.389279 2.121393 15 H 4.036241 4.999973 4.164555 2.130325 2.437921 16 H 3.447317 4.164555 4.022153 2.127158 3.056384 11 12 13 14 15 11 C 0.000000 12 H 1.075970 0.000000 13 H 1.074235 1.801505 0.000000 14 C 2.412262 3.378399 2.705290 0.000000 15 H 3.378509 4.251696 3.756362 1.075999 0.000000 16 H 2.705082 3.756196 2.555291 1.074251 1.801445 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793931 -0.439779 1.117104 2 1 0 0.921465 -1.479698 1.361538 3 6 0 -0.379211 0.188973 1.515289 4 1 0 -0.978696 -0.264209 2.285325 5 1 0 -0.420301 1.262402 1.508746 6 6 0 1.567468 0.093844 0.093882 7 1 0 2.452664 -0.431439 -0.219615 8 1 0 1.641638 1.161657 0.002834 9 6 0 -0.793931 0.439779 -1.117104 10 1 0 -0.921465 1.479698 -1.361538 11 6 0 0.379211 -0.188973 -1.515289 12 1 0 0.978696 0.264209 -2.285325 13 1 0 0.420301 -1.262402 -1.508746 14 6 0 -1.567468 -0.093844 -0.093882 15 1 0 -2.452664 0.431439 0.219615 16 1 0 -1.641638 -1.161657 -0.002834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907760 4.0345278 2.4721143 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95523 -0.87200 Alpha occ. eigenvalues -- -0.76459 -0.74767 -0.65472 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57218 -0.52888 -0.50792 -0.50757 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28100 Alpha virt. eigenvalues -- 0.14414 0.20685 0.28003 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33094 0.34108 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41865 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57314 0.57350 0.88004 0.88849 0.89363 Alpha virt. eigenvalues -- 0.93605 0.97943 0.98262 1.06964 1.07133 Alpha virt. eigenvalues -- 1.07488 1.09164 1.12129 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28946 1.29573 1.31548 1.33179 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40630 1.41955 1.43382 Alpha virt. eigenvalues -- 1.45984 1.48872 1.61258 1.62752 1.67681 Alpha virt. eigenvalues -- 1.77716 1.95851 2.00079 2.28225 2.30843 Alpha virt. eigenvalues -- 2.75451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303915 0.407683 0.438458 -0.044475 -0.049739 0.438468 2 H 0.407683 0.468697 -0.042369 -0.002376 0.002274 -0.042350 3 C 0.438458 -0.042369 5.373239 0.387643 0.397091 -0.112896 4 H -0.044475 -0.002376 0.387643 0.471722 -0.024069 0.003386 5 H -0.049739 0.002274 0.397091 -0.024069 0.474383 0.000554 6 C 0.438468 -0.042350 -0.112896 0.003386 0.000554 5.373257 7 H -0.044448 -0.002375 0.003384 -0.000062 -0.000042 0.387642 8 H -0.049760 0.002274 0.000554 -0.000042 0.001858 0.397097 9 C -0.052721 0.000010 -0.055835 0.001084 -0.006389 -0.055896 10 H 0.000010 0.000004 0.000215 -0.000016 0.000398 0.000217 11 C -0.055835 0.000215 -0.018433 0.000187 0.000460 0.093291 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010554 13 H -0.006389 0.000398 0.000460 -0.000011 -0.000005 -0.020997 14 C -0.055896 0.000217 0.093291 -0.010554 -0.020997 -0.018457 15 H 0.001084 -0.000016 -0.010555 -0.000293 -0.000563 0.000187 16 H -0.006398 0.000398 -0.021016 -0.000562 0.000959 0.000462 7 8 9 10 11 12 1 C -0.044448 -0.049760 -0.052721 0.000010 -0.055835 0.001084 2 H -0.002375 0.002274 0.000010 0.000004 0.000215 -0.000016 3 C 0.003384 0.000554 -0.055835 0.000215 -0.018433 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001858 -0.006389 0.000398 0.000460 -0.000011 6 C 0.387642 0.397097 -0.055896 0.000217 0.093291 -0.010554 7 H 0.471714 -0.024078 0.001084 -0.000016 -0.010555 -0.000293 8 H -0.024078 0.474447 -0.006398 0.000398 -0.021016 -0.000562 9 C 0.001084 -0.006398 5.303915 0.407683 0.438458 -0.044475 10 H -0.000016 0.000398 0.407683 0.468697 -0.042369 -0.002376 11 C -0.010555 -0.021016 0.438458 -0.042369 5.373239 0.387643 12 H -0.000293 -0.000562 -0.044475 -0.002376 0.387643 0.471722 13 H -0.000563 0.000959 -0.049739 0.002274 0.397091 -0.024069 14 C 0.000187 0.000462 0.438468 -0.042350 -0.112896 0.003386 15 H 0.000000 -0.000011 -0.044448 -0.002375 0.003384 -0.000062 16 H -0.000011 -0.000005 -0.049760 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006389 -0.055896 0.001084 -0.006398 2 H 0.000398 0.000217 -0.000016 0.000398 3 C 0.000460 0.093291 -0.010555 -0.021016 4 H -0.000011 -0.010554 -0.000293 -0.000562 5 H -0.000005 -0.020997 -0.000563 0.000959 6 C -0.020997 -0.018457 0.000187 0.000462 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000462 -0.000011 -0.000005 9 C -0.049739 0.438468 -0.044448 -0.049760 10 H 0.002274 -0.042350 -0.002375 0.002274 11 C 0.397091 -0.112896 0.003384 0.000554 12 H -0.024069 0.003386 -0.000062 -0.000042 13 H 0.474383 0.000554 -0.000042 0.001858 14 C 0.000554 5.373257 0.387642 0.397097 15 H -0.000042 0.387642 0.471714 -0.024078 16 H 0.001858 0.397097 -0.024078 0.474447 Mulliken charges: 1 1 C -0.225040 2 H 0.207333 3 C -0.433417 4 H 0.218440 5 H 0.223839 6 C -0.433411 7 H 0.218432 8 H 0.223824 9 C -0.225040 10 H 0.207333 11 C -0.433417 12 H 0.218440 13 H 0.223839 14 C -0.433411 15 H 0.218432 16 H 0.223824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008862 6 C 0.008844 9 C -0.017707 11 C 0.008862 14 C 0.008844 Electronic spatial extent (au): = 569.8211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8485 YY= -36.5089 ZZ= -41.5360 XY= -0.6770 XZ= -4.3469 YZ= -0.8701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1160 YY= 2.4556 ZZ= -2.5715 XY= -0.6770 XZ= -4.3469 YZ= -0.8701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6725 YYYY= -89.2073 ZZZZ= -362.4503 XXXY= 6.4304 XXXZ= -19.9930 YYYX= 11.0790 YYYZ= 7.3918 ZZZX= -26.4114 ZZZY= 2.8112 XXYY= -69.2244 XXZZ= -121.4338 YYZZ= -71.0390 XXYZ= 1.7488 YYXZ= -1.4685 ZZXY= 3.8646 N-N= 2.317693536815D+02 E-N=-1.001879787761D+03 KE= 2.312269410164D+02 Symmetry AG KE= 1.142143860664D+02 Symmetry AU KE= 1.170125549500D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|NK2413|18-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-2.0569749189,-2.7225082198,-1.6734327237|H,-1.9294 407714,-3.7624275669,-1.4289992147|C,-3.2301172104,-2.0937563385,-1.27 52477631|H,-3.829601972,-2.5469381188,-0.505211984|H,-3.2712068758,-1. 0203271981,-1.2817911221|C,-1.283437737,-2.1888854935,-2.696655258|H,- 0.3982416994,-2.7141685741,-3.0101516341|H,-1.209268348,-1.1210722691, -2.7877033998|C,-3.6448368011,-1.8429502002,-3.9076412963|H,-3.7723709 486,-0.8030308531,-4.1520748053|C,-2.4716945096,-2.4717020815,-4.30582 62569|H,-1.872209748,-2.0185203012,-5.075862036|H,-2.4306048442,-3.545 1312219,-4.2992828979|C,-4.418373983,-2.3765729265,-2.884418762|H,-5.3 035700206,-1.8512898459,-2.5709223859|H,-4.492543372,-3.4443861509,-2. 7933706202||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193224|RMSD=2 .674e-009|RMSF=2.375e-005|Dipole=0.,0.,0.|Quadrupole=0.0862073,1.82564 26,-1.9118499,-0.5033536,-3.2317894,-0.6468975|PG=CI [X(C6H10)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 18:11:00 2016. 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0569749189,-2.7225082198,-1.6734327237 H,0,-1.9294407714,-3.7624275669,-1.4289992147 C,0,-3.2301172104,-2.0937563385,-1.2752477631 H,0,-3.829601972,-2.5469381188,-0.505211984 H,0,-3.2712068758,-1.0203271981,-1.2817911221 C,0,-1.283437737,-2.1888854935,-2.696655258 H,0,-0.3982416994,-2.7141685741,-3.0101516341 H,0,-1.209268348,-1.1210722691,-2.7877033998 C,0,-3.6448368011,-1.8429502002,-3.9076412963 H,0,-3.7723709486,-0.8030308531,-4.1520748053 C,0,-2.4716945096,-2.4717020815,-4.3058262569 H,0,-1.872209748,-2.0185203012,-5.075862036 H,0,-2.4306048442,-3.5451312219,-4.2992828979 C,0,-4.418373983,-2.3765729265,-2.884418762 H,0,-5.3035700206,-1.8512898459,-2.5709223859 H,0,-4.492543372,-3.4443861509,-2.7933706202 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) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.4569 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.0202 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.4569 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1926 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2036 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4922 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0108 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8673 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8305 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8232 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 96.4616 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 119.0211 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 118.8595 calculate D2E/DX2 analytically ! ! A11 A(1,6,11) 101.8523 calculate D2E/DX2 analytically ! ! A12 A(1,6,12) 127.3318 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8136 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5717 calculate D2E/DX2 analytically ! ! A15 A(7,6,12) 87.0684 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 96.4452 calculate D2E/DX2 analytically ! ! A17 A(8,6,12) 82.2728 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1926 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.2036 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.4922 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 101.8305 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 96.4616 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 119.0108 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.8673 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.8232 calculate D2E/DX2 analytically ! ! A26 A(3,14,9) 101.8523 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 100.5717 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 96.4452 calculate D2E/DX2 analytically ! ! A29 A(4,14,9) 127.3318 calculate D2E/DX2 analytically ! ! A30 A(4,14,15) 87.0684 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 82.2728 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.0211 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8595 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8136 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0627 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4833 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2302 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.77 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8094 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.477 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.1014 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.5059 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2165 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) 92.3595 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -177.8065 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 35.789 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -68.4886 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,12) -67.3456 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -54.9923 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -177.9095 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 66.3415 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,9) 66.3492 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,15) -56.568 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) -172.317 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,9) 54.9923 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,13) -66.3492 calculate D2E/DX2 analytically ! ! D23 D(7,6,11,9) 177.9095 calculate D2E/DX2 analytically ! ! D24 D(7,6,11,13) 56.568 calculate D2E/DX2 analytically ! ! D25 D(8,6,11,9) -66.3415 calculate D2E/DX2 analytically ! ! D26 D(8,6,11,13) 172.317 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,6) 91.2302 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -18.0627 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -164.4833 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,6) -68.477 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.77 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 35.8094 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,3) -91.2165 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,4) -92.3595 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 18.1014 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 164.5059 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,3) 68.4886 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,4) 67.3456 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,15) 177.8065 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,16) -35.789 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056975 -2.722508 -1.673433 2 1 0 -1.929441 -3.762428 -1.428999 3 6 0 -3.230117 -2.093756 -1.275248 4 1 0 -3.829602 -2.546938 -0.505212 5 1 0 -3.271207 -1.020327 -1.281791 6 6 0 -1.283438 -2.188885 -2.696655 7 1 0 -0.398242 -2.714169 -3.010152 8 1 0 -1.209268 -1.121072 -2.787703 9 6 0 -3.644837 -1.842950 -3.907641 10 1 0 -3.772371 -0.803031 -4.152075 11 6 0 -2.471695 -2.471702 -4.305826 12 1 0 -1.872210 -2.018520 -5.075862 13 1 0 -2.430605 -3.545131 -4.299283 14 6 0 -4.418374 -2.376573 -2.884419 15 1 0 -5.303570 -1.851290 -2.570922 16 1 0 -4.492543 -3.444386 -2.793371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389296 2.121288 0.000000 4 H 2.130205 2.437501 1.075970 0.000000 5 H 2.127243 3.056325 1.074235 1.801505 0.000000 6 C 1.389279 2.121393 2.412262 3.378399 2.705290 7 H 2.130325 2.437921 3.378509 4.251696 3.756362 8 H 2.127158 3.056384 2.705082 3.756196 2.555291 9 C 2.878648 3.573604 2.676638 3.479405 2.776940 10 H 3.573604 4.423750 3.199398 4.042783 2.921799 11 C 2.676638 3.199398 3.146816 4.036613 3.448260 12 H 3.479405 4.042783 4.036613 5.000145 4.165160 13 H 2.776940 2.921799 3.448260 4.165160 4.023245 14 C 2.676259 3.199004 2.020240 2.456889 2.392449 15 H 3.479208 4.042423 2.456984 2.631286 2.546146 16 H 2.776214 2.920985 2.392199 2.545697 3.106863 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074251 1.801445 0.000000 9 C 2.676259 3.479208 2.776214 0.000000 10 H 3.199004 4.042423 2.920985 1.075846 0.000000 11 C 2.020240 2.456984 2.392199 1.389296 2.121288 12 H 2.456889 2.631286 2.545697 2.130205 2.437501 13 H 2.392449 2.546146 3.106863 2.127243 3.056325 14 C 3.146157 4.036241 3.447317 1.389279 2.121393 15 H 4.036241 4.999973 4.164555 2.130325 2.437921 16 H 3.447317 4.164555 4.022153 2.127158 3.056384 11 12 13 14 15 11 C 0.000000 12 H 1.075970 0.000000 13 H 1.074235 1.801505 0.000000 14 C 2.412262 3.378399 2.705290 0.000000 15 H 3.378509 4.251696 3.756362 1.075999 0.000000 16 H 2.705082 3.756196 2.555291 1.074251 1.801445 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793931 -0.439779 1.117104 2 1 0 0.921465 -1.479698 1.361538 3 6 0 -0.379211 0.188973 1.515289 4 1 0 -0.978696 -0.264209 2.285325 5 1 0 -0.420301 1.262402 1.508746 6 6 0 1.567468 0.093844 0.093882 7 1 0 2.452664 -0.431439 -0.219615 8 1 0 1.641638 1.161657 0.002834 9 6 0 -0.793931 0.439779 -1.117104 10 1 0 -0.921465 1.479698 -1.361538 11 6 0 0.379211 -0.188973 -1.515289 12 1 0 0.978696 0.264209 -2.285325 13 1 0 0.420301 -1.262402 -1.508746 14 6 0 -1.567468 -0.093844 -0.093882 15 1 0 -2.452664 0.431439 0.219615 16 1 0 -1.641638 -1.161657 -0.002834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907760 4.0345278 2.4721143 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7693536815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimise_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322363 A.U. after 1 cycles NFock= 1 Conv=0.35D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+01 2.85D+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= 2.44D+00 4.41D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.66D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.26D-03 2.71D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D-04 2.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.32D-06 6.93D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.06D-08 5.37D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.66D-10 4.91D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.11D-12 5.48D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-14 8.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 28 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.77D-02 1.01D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.24D-03 2.42D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.68D-05 1.85D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.37D-07 1.58D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.58D-09 1.55D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.81D-11 1.28D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.92D-13 9.75D-08. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.11D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95523 -0.87200 Alpha occ. eigenvalues -- -0.76459 -0.74767 -0.65472 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57218 -0.52888 -0.50792 -0.50757 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28100 Alpha virt. eigenvalues -- 0.14414 0.20685 0.28003 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33094 0.34108 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41865 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57314 0.57350 0.88004 0.88849 0.89363 Alpha virt. eigenvalues -- 0.93605 0.97943 0.98262 1.06964 1.07133 Alpha virt. eigenvalues -- 1.07488 1.09164 1.12129 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28946 1.29573 1.31548 1.33179 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40630 1.41955 1.43382 Alpha virt. eigenvalues -- 1.45984 1.48872 1.61258 1.62752 1.67681 Alpha virt. eigenvalues -- 1.77716 1.95851 2.00079 2.28225 2.30843 Alpha virt. eigenvalues -- 2.75451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303915 0.407683 0.438458 -0.044475 -0.049739 0.438468 2 H 0.407683 0.468697 -0.042369 -0.002376 0.002274 -0.042350 3 C 0.438458 -0.042369 5.373239 0.387643 0.397091 -0.112896 4 H -0.044475 -0.002376 0.387643 0.471722 -0.024069 0.003386 5 H -0.049739 0.002274 0.397091 -0.024069 0.474383 0.000554 6 C 0.438468 -0.042350 -0.112896 0.003386 0.000554 5.373257 7 H -0.044448 -0.002375 0.003384 -0.000062 -0.000042 0.387642 8 H -0.049760 0.002274 0.000554 -0.000042 0.001858 0.397097 9 C -0.052721 0.000010 -0.055835 0.001084 -0.006389 -0.055896 10 H 0.000010 0.000004 0.000215 -0.000016 0.000398 0.000217 11 C -0.055835 0.000215 -0.018433 0.000187 0.000460 0.093291 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010554 13 H -0.006389 0.000398 0.000460 -0.000011 -0.000005 -0.020997 14 C -0.055896 0.000217 0.093291 -0.010554 -0.020997 -0.018457 15 H 0.001084 -0.000016 -0.010555 -0.000293 -0.000563 0.000187 16 H -0.006398 0.000398 -0.021016 -0.000562 0.000959 0.000462 7 8 9 10 11 12 1 C -0.044448 -0.049760 -0.052721 0.000010 -0.055835 0.001084 2 H -0.002375 0.002274 0.000010 0.000004 0.000215 -0.000016 3 C 0.003384 0.000554 -0.055835 0.000215 -0.018433 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001858 -0.006389 0.000398 0.000460 -0.000011 6 C 0.387642 0.397097 -0.055896 0.000217 0.093291 -0.010554 7 H 0.471714 -0.024078 0.001084 -0.000016 -0.010555 -0.000293 8 H -0.024078 0.474447 -0.006398 0.000398 -0.021016 -0.000562 9 C 0.001084 -0.006398 5.303915 0.407683 0.438458 -0.044475 10 H -0.000016 0.000398 0.407683 0.468697 -0.042369 -0.002376 11 C -0.010555 -0.021016 0.438458 -0.042369 5.373239 0.387643 12 H -0.000293 -0.000562 -0.044475 -0.002376 0.387643 0.471722 13 H -0.000563 0.000959 -0.049739 0.002274 0.397091 -0.024069 14 C 0.000187 0.000462 0.438468 -0.042350 -0.112896 0.003386 15 H 0.000000 -0.000011 -0.044448 -0.002375 0.003384 -0.000062 16 H -0.000011 -0.000005 -0.049760 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006389 -0.055896 0.001084 -0.006398 2 H 0.000398 0.000217 -0.000016 0.000398 3 C 0.000460 0.093291 -0.010555 -0.021016 4 H -0.000011 -0.010554 -0.000293 -0.000562 5 H -0.000005 -0.020997 -0.000563 0.000959 6 C -0.020997 -0.018457 0.000187 0.000462 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000462 -0.000011 -0.000005 9 C -0.049739 0.438468 -0.044448 -0.049760 10 H 0.002274 -0.042350 -0.002375 0.002274 11 C 0.397091 -0.112896 0.003384 0.000554 12 H -0.024069 0.003386 -0.000062 -0.000042 13 H 0.474383 0.000554 -0.000042 0.001858 14 C 0.000554 5.373257 0.387642 0.397097 15 H -0.000042 0.387642 0.471714 -0.024078 16 H 0.001858 0.397097 -0.024078 0.474447 Mulliken charges: 1 1 C -0.225040 2 H 0.207333 3 C -0.433417 4 H 0.218440 5 H 0.223839 6 C -0.433411 7 H 0.218432 8 H 0.223824 9 C -0.225040 10 H 0.207333 11 C -0.433417 12 H 0.218440 13 H 0.223839 14 C -0.433411 15 H 0.218432 16 H 0.223824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008862 6 C 0.008844 9 C -0.017707 11 C 0.008862 14 C 0.008844 APT charges: 1 1 C -0.212593 2 H 0.027467 3 C 0.084268 4 H 0.018069 5 H -0.009725 6 C 0.084184 7 H 0.018088 8 H -0.009757 9 C -0.212593 10 H 0.027467 11 C 0.084268 12 H 0.018069 13 H -0.009725 14 C 0.084184 15 H 0.018088 16 H -0.009757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185126 3 C 0.092612 6 C 0.092514 9 C -0.185126 11 C 0.092612 14 C 0.092514 Electronic spatial extent (au): = 569.8211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8485 YY= -36.5089 ZZ= -41.5360 XY= -0.6770 XZ= -4.3469 YZ= -0.8701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1160 YY= 2.4556 ZZ= -2.5715 XY= -0.6770 XZ= -4.3469 YZ= -0.8701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6725 YYYY= -89.2073 ZZZZ= -362.4503 XXXY= 6.4304 XXXZ= -19.9930 YYYX= 11.0790 YYYZ= 7.3918 ZZZX= -26.4114 ZZZY= 2.8112 XXYY= -69.2244 XXZZ= -121.4338 YYZZ= -71.0390 XXYZ= 1.7488 YYXZ= -1.4685 ZZXY= 3.8646 N-N= 2.317693536815D+02 E-N=-1.001879787783D+03 KE= 2.312269410226D+02 Symmetry AG KE= 1.142143860707D+02 Symmetry AU KE= 1.170125549520D+02 Exact polarizability: 67.742 -4.929 51.333 -4.036 -5.440 65.780 Approx polarizability: 66.276 -6.144 47.867 -3.563 -6.988 64.781 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9259 -4.6302 -3.0532 0.0004 0.0005 0.0008 Low frequencies --- 4.4534 209.6288 396.1892 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3799892 0.5947355 6.0899323 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- -817.9259 209.6288 396.1892 Red. masses -- 9.8907 2.2189 6.7683 Frc consts -- 3.8986 0.0574 0.6259 IR Inten -- 5.8628 1.5799 0.0000 Raman Activ -- 0.0000 0.0000 16.9240 Depolar (P) -- 0.0000 0.0000 0.3851 Depolar (U) -- 0.0000 0.0000 0.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.08 -0.05 0.00 0.04 0.12 -0.01 0.16 2 1 0.04 0.00 -0.03 -0.17 0.01 0.13 0.15 0.01 0.21 3 6 -0.31 -0.01 -0.31 0.01 0.16 -0.04 0.19 0.00 0.27 4 1 0.02 0.04 -0.01 -0.02 0.33 0.04 0.13 -0.01 0.21 5 1 0.08 0.03 0.19 0.08 0.16 -0.24 0.11 -0.01 0.12 6 6 0.20 0.01 0.39 0.03 -0.16 0.01 0.20 0.00 0.27 7 1 0.01 -0.04 -0.02 -0.07 -0.33 0.02 0.15 -0.01 0.19 8 1 -0.16 -0.03 -0.14 0.24 -0.17 0.01 0.08 0.00 0.14 9 6 0.11 -0.01 -0.08 -0.05 0.00 0.04 -0.12 0.01 -0.16 10 1 0.04 0.00 -0.03 -0.17 0.01 0.13 -0.15 -0.01 -0.21 11 6 -0.31 -0.01 -0.31 0.01 0.16 -0.04 -0.19 0.00 -0.27 12 1 0.02 0.04 -0.01 -0.02 0.33 0.04 -0.13 0.01 -0.21 13 1 0.08 0.03 0.19 0.08 0.16 -0.24 -0.11 0.01 -0.12 14 6 0.20 0.01 0.39 0.03 -0.16 0.01 -0.20 0.00 -0.27 15 1 0.01 -0.04 -0.02 -0.07 -0.33 0.02 -0.15 0.01 -0.19 16 1 -0.16 -0.03 -0.14 0.24 -0.17 0.01 -0.08 0.00 -0.14 4 5 6 AG AU AG Frequencies -- 419.2542 422.0945 497.1812 Red. masses -- 4.3761 1.9978 1.8038 Frc consts -- 0.4532 0.2097 0.2627 IR Inten -- 0.0000 6.3533 0.0000 Raman Activ -- 17.2108 0.0000 3.8794 Depolar (P) -- 0.7500 0.0000 0.5419 Depolar (U) -- 0.8571 0.0000 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.07 0.07 0.13 0.08 0.01 0.11 0.01 2 1 0.09 0.00 -0.06 0.24 0.21 0.32 0.07 0.14 0.09 3 6 0.02 -0.02 -0.26 -0.08 -0.05 -0.01 -0.08 -0.06 0.05 4 1 0.03 0.06 -0.21 0.01 -0.16 0.00 0.03 -0.29 0.00 5 1 0.03 -0.02 -0.34 -0.31 -0.06 -0.01 -0.28 -0.06 0.22 6 6 0.26 0.01 0.06 0.01 -0.06 -0.07 0.07 -0.06 -0.06 7 1 0.20 -0.07 0.04 -0.02 -0.16 0.02 -0.03 -0.28 0.04 8 1 0.34 0.00 0.07 0.08 -0.08 -0.29 0.29 -0.09 -0.20 9 6 -0.10 0.00 0.07 0.07 0.13 0.08 -0.01 -0.11 -0.01 10 1 -0.09 0.00 0.06 0.24 0.21 0.32 -0.07 -0.14 -0.09 11 6 -0.02 0.02 0.26 -0.08 -0.05 -0.01 0.08 0.06 -0.05 12 1 -0.03 -0.06 0.21 0.01 -0.16 0.00 -0.03 0.29 0.00 13 1 -0.03 0.02 0.34 -0.31 -0.06 -0.01 0.28 0.06 -0.22 14 6 -0.26 -0.01 -0.06 0.01 -0.06 -0.07 -0.07 0.06 0.06 15 1 -0.20 0.07 -0.04 -0.02 -0.16 0.02 0.03 0.28 -0.04 16 1 -0.34 0.00 -0.07 0.08 -0.08 -0.29 -0.29 0.09 0.20 7 8 9 AU AG AU Frequencies -- 528.1325 574.8900 876.2371 Red. masses -- 1.5774 2.6365 1.6031 Frc consts -- 0.2592 0.5134 0.7252 IR Inten -- 1.2962 0.0000 172.0433 Raman Activ -- 0.0000 36.2331 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.08 -0.12 0.04 -0.17 0.09 0.00 0.12 2 1 -0.22 -0.02 -0.29 -0.35 -0.06 -0.48 -0.21 -0.14 -0.28 3 6 -0.03 0.00 0.08 0.01 0.08 0.08 0.00 0.01 -0.05 4 1 0.00 -0.24 -0.04 0.04 -0.03 0.04 -0.24 -0.07 -0.28 5 1 -0.11 -0.01 0.31 -0.01 0.08 0.16 0.06 0.02 0.14 6 6 0.08 -0.01 0.00 0.08 0.08 0.03 -0.04 0.01 -0.02 7 1 -0.05 -0.24 0.00 0.03 -0.03 0.05 -0.20 -0.07 -0.32 8 1 0.33 -0.03 -0.01 0.16 0.07 0.03 0.11 0.01 0.10 9 6 -0.05 0.06 -0.08 0.12 -0.04 0.17 0.09 0.00 0.12 10 1 -0.22 -0.02 -0.29 0.35 0.06 0.48 -0.21 -0.14 -0.28 11 6 -0.03 0.00 0.08 -0.01 -0.08 -0.08 0.00 0.01 -0.05 12 1 0.00 -0.24 -0.04 -0.04 0.03 -0.04 -0.24 -0.07 -0.28 13 1 -0.11 -0.01 0.31 0.01 -0.08 -0.16 0.06 0.02 0.14 14 6 0.08 -0.01 0.00 -0.08 -0.08 -0.03 -0.04 0.01 -0.02 15 1 -0.05 -0.24 0.00 -0.03 0.03 -0.05 -0.20 -0.07 -0.32 16 1 0.33 -0.03 -0.01 -0.16 -0.07 -0.03 0.11 0.01 0.10 10 11 12 AG AU AG Frequencies -- 876.7047 905.2500 909.6564 Red. masses -- 1.3914 1.1815 1.1448 Frc consts -- 0.6301 0.5705 0.5581 IR Inten -- 0.0000 30.2363 0.0000 Raman Activ -- 9.7364 0.0000 0.7415 Depolar (P) -- 0.7223 0.0000 0.7500 Depolar (U) -- 0.8388 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.09 -0.05 0.00 0.04 0.01 0.00 -0.01 2 1 0.26 0.11 0.35 -0.09 0.00 0.07 -0.05 0.00 0.04 3 6 -0.03 -0.02 0.02 0.02 -0.01 -0.04 0.01 0.05 -0.03 4 1 0.18 0.12 0.27 -0.28 -0.12 -0.34 -0.06 -0.23 -0.25 5 1 -0.04 -0.02 -0.15 -0.13 -0.03 -0.13 0.02 0.05 0.35 6 6 0.03 -0.02 -0.02 0.05 0.01 0.00 0.03 -0.05 0.00 7 1 0.21 0.12 0.25 0.25 0.12 0.36 0.23 0.23 0.12 8 1 -0.13 -0.02 -0.08 0.09 0.03 0.16 -0.33 -0.03 -0.12 9 6 0.07 0.04 0.09 -0.05 0.00 0.04 -0.01 0.00 0.01 10 1 -0.26 -0.11 -0.35 -0.09 0.00 0.07 0.05 0.00 -0.04 11 6 0.03 0.02 -0.02 0.02 -0.01 -0.04 -0.01 -0.05 0.03 12 1 -0.18 -0.12 -0.27 -0.28 -0.12 -0.34 0.06 0.23 0.25 13 1 0.04 0.02 0.15 -0.13 -0.03 -0.13 -0.02 -0.05 -0.35 14 6 -0.03 0.02 0.02 0.05 0.01 0.00 -0.03 0.05 0.00 15 1 -0.21 -0.12 -0.25 0.25 0.12 0.36 -0.23 -0.23 -0.12 16 1 0.13 0.02 0.08 0.09 0.03 0.16 0.33 0.03 0.12 13 14 15 AU AG AU Frequencies -- 1019.1958 1087.0944 1097.0516 Red. masses -- 1.2973 1.9465 1.2730 Frc consts -- 0.7939 1.3553 0.9027 IR Inten -- 3.4654 0.0000 38.3189 Raman Activ -- 0.0000 36.4536 0.0000 Depolar (P) -- 0.0000 0.1283 0.0000 Depolar (U) -- 0.0000 0.2274 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.06 -0.02 0.08 -0.03 -0.03 -0.04 2 1 -0.16 0.01 0.12 -0.21 -0.15 -0.28 0.26 0.11 0.35 3 6 0.02 0.08 0.00 -0.12 -0.01 0.05 0.05 0.02 -0.04 4 1 0.09 -0.23 -0.12 -0.07 0.27 0.27 0.02 -0.19 -0.19 5 1 -0.09 0.08 0.37 0.09 0.01 -0.03 0.08 0.02 0.25 6 6 0.00 -0.08 -0.01 0.08 -0.02 -0.10 -0.05 0.03 0.03 7 1 0.15 0.22 -0.06 0.29 0.25 0.00 -0.20 -0.18 -0.02 8 1 -0.38 -0.06 -0.03 -0.06 0.01 0.07 0.21 0.02 0.15 9 6 0.01 0.00 -0.01 -0.06 0.02 -0.08 -0.03 -0.03 -0.04 10 1 -0.16 0.01 0.12 0.21 0.15 0.28 0.26 0.11 0.35 11 6 0.02 0.08 0.00 0.12 0.01 -0.05 0.05 0.02 -0.04 12 1 0.09 -0.23 -0.12 0.07 -0.27 -0.27 0.02 -0.19 -0.19 13 1 -0.09 0.08 0.37 -0.09 -0.01 0.03 0.08 0.02 0.25 14 6 0.00 -0.08 -0.01 -0.08 0.02 0.10 -0.05 0.03 0.03 15 1 0.15 0.22 -0.06 -0.29 -0.25 0.00 -0.20 -0.18 -0.02 16 1 -0.38 -0.06 -0.03 0.06 -0.01 -0.07 0.21 0.02 0.15 16 17 18 AG AU AU Frequencies -- 1107.3886 1135.2879 1137.3719 Red. masses -- 1.0524 1.7029 1.0262 Frc consts -- 0.7604 1.2931 0.7822 IR Inten -- 0.0000 4.2923 2.7820 Raman Activ -- 3.5642 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.07 0.02 0.00 0.00 0.00 2 1 0.21 -0.01 -0.15 -0.20 -0.02 -0.26 -0.13 0.01 0.10 3 6 -0.01 -0.03 0.01 0.08 -0.02 -0.08 0.00 -0.01 -0.02 4 1 -0.27 0.13 -0.10 0.39 -0.14 0.09 0.23 -0.09 0.11 5 1 0.34 -0.01 0.04 -0.05 -0.04 -0.03 -0.36 -0.03 -0.18 6 6 -0.01 0.03 0.00 -0.10 -0.02 0.05 0.02 0.00 0.00 7 1 0.01 -0.12 0.29 -0.04 -0.12 0.40 -0.03 0.08 -0.26 8 1 0.07 -0.01 -0.33 -0.01 -0.04 -0.04 0.07 0.04 0.40 9 6 0.00 0.00 0.00 0.02 0.07 0.02 0.00 0.00 0.00 10 1 -0.21 0.01 0.15 -0.20 -0.02 -0.26 -0.13 0.01 0.10 11 6 0.01 0.03 -0.01 0.08 -0.02 -0.08 0.00 -0.01 -0.02 12 1 0.27 -0.13 0.10 0.39 -0.14 0.09 0.23 -0.09 0.11 13 1 -0.34 0.01 -0.04 -0.05 -0.04 -0.03 -0.36 -0.03 -0.18 14 6 0.01 -0.03 0.00 -0.10 -0.02 0.05 0.02 0.00 0.00 15 1 -0.01 0.12 -0.29 -0.04 -0.12 0.40 -0.03 0.08 -0.26 16 1 -0.07 0.01 0.33 -0.01 -0.04 -0.04 0.07 0.04 0.40 19 20 21 AG AG AG Frequencies -- 1164.9079 1222.0570 1247.3895 Red. masses -- 1.2574 1.1710 1.2330 Frc consts -- 1.0053 1.0304 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0037 12.6408 7.7043 Depolar (P) -- 0.6648 0.0865 0.7500 Depolar (U) -- 0.7987 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 0.00 0.04 0.00 -0.02 0.00 0.01 2 1 0.12 0.02 0.16 -0.17 -0.04 -0.23 0.01 0.00 -0.01 3 6 -0.03 0.02 0.06 0.03 -0.04 0.01 -0.05 -0.01 -0.05 4 1 -0.39 0.06 -0.21 0.03 -0.01 0.02 0.26 0.05 0.24 5 1 -0.10 0.01 -0.13 -0.24 -0.07 -0.37 0.24 0.01 0.24 6 6 0.06 0.01 -0.01 -0.01 -0.04 0.04 0.03 0.01 0.06 7 1 -0.07 0.04 -0.44 0.00 -0.01 0.04 -0.16 -0.05 -0.32 8 1 -0.09 0.01 -0.13 -0.29 -0.07 -0.34 -0.16 -0.01 -0.30 9 6 0.02 0.04 0.03 0.00 -0.04 0.00 0.02 0.00 -0.01 10 1 -0.12 -0.02 -0.16 0.17 0.04 0.23 -0.01 0.00 0.01 11 6 0.03 -0.02 -0.06 -0.03 0.04 -0.01 0.05 0.01 0.05 12 1 0.39 -0.06 0.21 -0.03 0.01 -0.02 -0.26 -0.05 -0.24 13 1 0.10 -0.01 0.13 0.24 0.07 0.37 -0.24 -0.01 -0.24 14 6 -0.06 -0.01 0.01 0.01 0.04 -0.04 -0.03 -0.01 -0.06 15 1 0.07 -0.04 0.44 0.00 0.01 -0.04 0.16 0.05 0.32 16 1 0.09 -0.01 0.13 0.29 0.07 0.34 0.16 0.01 0.30 22 23 24 AU AU AG Frequencies -- 1267.2011 1367.7425 1391.5832 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2699 1.6087 2.1360 IR Inten -- 6.1974 2.9391 0.0000 Raman Activ -- 0.0000 0.0000 23.9013 Depolar (P) -- 0.0000 0.0000 0.2107 Depolar (U) -- 0.0000 0.0000 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.08 0.00 -0.06 0.03 -0.15 0.05 2 1 0.01 0.00 0.02 0.42 -0.02 -0.31 -0.01 -0.17 0.00 3 6 -0.08 -0.01 -0.03 -0.03 0.06 0.04 -0.01 0.08 -0.01 4 1 0.13 0.11 0.21 -0.15 0.04 -0.06 0.14 -0.08 0.04 5 1 0.30 0.01 0.28 -0.27 0.05 -0.04 -0.42 0.06 0.08 6 6 -0.01 -0.02 -0.08 -0.05 -0.05 0.01 0.00 0.08 -0.02 7 1 0.17 0.11 0.18 0.01 -0.03 0.16 -0.02 -0.07 0.15 8 1 0.18 0.02 0.37 -0.04 -0.04 0.27 0.20 0.03 -0.38 9 6 0.02 0.01 0.02 0.08 0.00 -0.06 -0.03 0.15 -0.05 10 1 0.01 0.00 0.02 0.42 -0.02 -0.31 0.01 0.17 0.00 11 6 -0.08 -0.01 -0.03 -0.03 0.06 0.04 0.01 -0.08 0.01 12 1 0.13 0.11 0.21 -0.15 0.04 -0.06 -0.14 0.08 -0.04 13 1 0.30 0.01 0.28 -0.27 0.05 -0.04 0.42 -0.06 -0.08 14 6 -0.01 -0.02 -0.08 -0.05 -0.05 0.01 0.00 -0.08 0.02 15 1 0.17 0.11 0.18 0.01 -0.03 0.16 0.02 0.07 -0.15 16 1 0.18 0.02 0.37 -0.04 -0.04 0.27 -0.20 -0.03 0.38 25 26 27 AG AU AU Frequencies -- 1411.7658 1414.4407 1575.1262 Red. masses -- 1.3656 1.9624 1.4008 Frc consts -- 1.6036 2.3132 2.0477 IR Inten -- 0.0000 1.1720 4.9063 Raman Activ -- 26.1165 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 -0.03 0.15 -0.05 0.10 0.00 -0.07 2 1 -0.50 0.02 0.36 0.00 0.18 -0.01 -0.40 0.02 0.29 3 6 0.05 -0.06 -0.01 0.04 -0.08 0.02 0.00 -0.03 0.02 4 1 -0.01 -0.05 -0.06 -0.19 0.04 -0.12 -0.20 0.23 0.03 5 1 0.20 -0.06 -0.06 0.37 -0.07 -0.13 -0.12 -0.02 0.08 6 6 0.03 0.05 -0.05 0.00 -0.08 0.05 -0.02 0.03 -0.01 7 1 0.06 0.05 0.02 -0.05 0.03 -0.22 -0.10 -0.22 0.19 8 1 0.12 0.04 -0.17 -0.24 -0.04 0.32 -0.11 0.03 0.09 9 6 0.06 0.00 -0.04 -0.03 0.15 -0.05 0.10 0.00 -0.07 10 1 0.50 -0.02 -0.36 0.00 0.18 -0.01 -0.40 0.02 0.29 11 6 -0.05 0.06 0.01 0.04 -0.08 0.02 0.00 -0.03 0.02 12 1 0.01 0.05 0.06 -0.19 0.04 -0.12 -0.20 0.23 0.03 13 1 -0.20 0.06 0.06 0.37 -0.07 -0.13 -0.12 -0.02 0.08 14 6 -0.03 -0.05 0.05 0.00 -0.08 0.05 -0.02 0.03 -0.01 15 1 -0.06 -0.05 -0.02 -0.05 0.03 -0.22 -0.10 -0.22 0.19 16 1 -0.12 -0.04 0.17 -0.24 -0.04 0.32 -0.11 0.03 0.09 28 29 30 AG AU AU Frequencies -- 1605.9018 1677.6831 1679.4332 Red. masses -- 1.2443 1.4319 1.2231 Frc consts -- 1.8907 2.3745 2.0325 IR Inten -- 0.0000 0.2028 11.5456 Raman Activ -- 18.3221 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 -0.07 0.00 0.05 0.01 -0.02 0.02 2 1 0.24 -0.01 -0.18 0.17 -0.01 -0.12 0.00 -0.03 0.00 3 6 0.00 0.02 0.01 0.05 -0.03 -0.05 -0.05 0.04 0.03 4 1 0.17 -0.31 -0.08 -0.03 0.30 0.08 0.13 -0.33 -0.05 5 1 0.16 0.01 -0.22 -0.22 -0.03 0.29 0.22 0.04 -0.24 6 6 -0.01 -0.02 0.00 0.06 0.02 -0.03 0.04 0.03 -0.04 7 1 0.14 0.29 -0.15 -0.10 -0.28 0.02 -0.11 -0.33 0.12 8 1 0.25 -0.03 -0.09 -0.33 0.06 0.11 -0.31 0.07 0.14 9 6 0.08 0.00 -0.06 -0.07 0.00 0.05 0.01 -0.02 0.02 10 1 -0.24 0.01 0.18 0.17 -0.01 -0.12 0.00 -0.03 0.00 11 6 0.00 -0.02 -0.01 0.05 -0.03 -0.05 -0.05 0.04 0.03 12 1 -0.17 0.31 0.08 -0.03 0.30 0.08 0.13 -0.33 -0.05 13 1 -0.16 -0.01 0.22 -0.22 -0.03 0.29 0.22 0.04 -0.24 14 6 0.01 0.02 0.00 0.06 0.02 -0.03 0.04 0.03 -0.04 15 1 -0.14 -0.29 0.15 -0.10 -0.28 0.02 -0.11 -0.33 0.12 16 1 -0.25 0.03 0.09 -0.33 0.06 0.11 -0.31 0.07 0.14 31 32 33 AG AG AU Frequencies -- 1680.6756 1731.9103 3299.2470 Red. masses -- 1.2185 2.5153 1.0604 Frc consts -- 2.0278 4.4451 6.8007 IR Inten -- 0.0000 0.0000 19.0601 Raman Activ -- 18.7400 3.3175 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.16 0.01 0.12 0.00 -0.02 0.00 2 1 -0.01 0.03 -0.01 0.27 -0.01 -0.20 -0.04 0.27 -0.07 3 6 0.05 -0.04 -0.03 0.10 -0.04 -0.05 0.02 -0.01 -0.02 4 1 -0.12 0.34 0.07 -0.01 0.22 0.01 -0.21 -0.16 0.26 5 1 -0.22 -0.04 0.25 -0.24 -0.05 0.21 -0.01 0.25 -0.01 6 6 -0.04 -0.03 0.04 0.08 0.03 -0.08 -0.03 -0.01 0.01 7 1 0.12 0.33 -0.11 -0.02 -0.22 0.02 0.31 -0.19 -0.11 8 1 0.30 -0.07 -0.13 -0.27 0.08 0.16 0.01 0.26 -0.02 9 6 0.01 -0.02 0.01 0.16 -0.01 -0.12 0.00 -0.02 0.00 10 1 0.01 -0.03 0.01 -0.27 0.01 0.20 -0.04 0.27 -0.07 11 6 -0.05 0.04 0.03 -0.10 0.04 0.05 0.02 -0.01 -0.02 12 1 0.12 -0.34 -0.07 0.01 -0.22 -0.01 -0.21 -0.16 0.26 13 1 0.22 0.04 -0.25 0.24 0.05 -0.21 -0.01 0.25 -0.01 14 6 0.04 0.03 -0.04 -0.08 -0.03 0.08 -0.03 -0.01 0.01 15 1 -0.12 -0.33 0.11 0.02 0.22 -0.02 0.31 -0.19 -0.11 16 1 -0.30 0.07 0.13 0.27 -0.08 -0.16 0.01 0.26 -0.02 34 35 36 AG AG AU Frequencies -- 3299.7172 3304.0495 3306.0786 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8075 IR Inten -- 0.0000 0.0000 42.0980 Raman Activ -- 48.6872 149.1234 0.0000 Depolar (P) -- 0.7487 0.2681 0.0000 Depolar (U) -- 0.8563 0.4228 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.05 -0.37 0.09 0.00 -0.01 0.00 3 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.02 0.02 0.02 4 1 -0.21 -0.16 0.26 0.20 0.15 -0.25 0.21 0.16 -0.26 5 1 -0.01 0.32 -0.01 0.01 -0.24 0.01 0.01 -0.34 0.01 6 6 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.03 -0.01 0.01 7 1 -0.31 0.20 0.12 -0.28 0.17 0.10 0.29 -0.18 -0.11 8 1 -0.01 -0.33 0.03 -0.01 -0.23 0.02 0.01 0.33 -0.03 9 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.05 0.37 -0.09 0.00 -0.01 0.00 11 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.02 0.02 12 1 0.21 0.16 -0.26 -0.20 -0.15 0.25 0.21 0.16 -0.26 13 1 0.01 -0.32 0.01 -0.01 0.24 -0.01 0.01 -0.34 0.01 14 6 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 15 1 0.31 -0.20 -0.12 0.28 -0.17 -0.10 0.29 -0.18 -0.11 16 1 0.01 0.33 -0.03 0.01 0.23 -0.02 0.01 0.33 -0.03 37 38 39 AU AG AU Frequencies -- 3316.9246 3319.4996 3372.5201 Red. masses -- 1.0878 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4694 IR Inten -- 26.5138 0.0000 6.2686 Raman Activ -- 0.0000 319.8114 0.0000 Depolar (P) -- 0.0000 0.1417 0.0000 Depolar (U) -- 0.0000 0.2483 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.00 0.00 2 1 -0.08 0.60 -0.14 0.07 -0.54 0.13 0.00 0.00 0.00 3 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.04 0.02 4 1 0.05 0.04 -0.06 -0.08 -0.06 0.10 0.19 0.14 -0.24 5 1 0.01 -0.22 0.01 -0.01 0.27 -0.01 -0.02 0.36 -0.01 6 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.02 0.04 0.01 7 1 -0.07 0.04 0.03 0.11 -0.07 -0.04 0.28 -0.16 -0.10 8 1 -0.01 -0.21 0.02 0.01 0.26 -0.03 -0.02 -0.37 0.04 9 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.00 0.00 10 1 -0.08 0.60 -0.14 -0.07 0.54 -0.13 0.00 0.00 0.00 11 6 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.04 0.02 12 1 0.05 0.04 -0.06 0.08 0.06 -0.10 0.19 0.14 -0.24 13 1 0.01 -0.22 0.01 0.01 -0.27 0.01 -0.02 0.36 -0.01 14 6 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.02 0.04 0.01 15 1 -0.07 0.04 0.03 -0.11 0.07 0.04 0.28 -0.16 -0.10 16 1 -0.01 -0.21 0.02 -0.01 -0.26 0.03 -0.02 -0.37 0.04 40 41 42 AG AG AU Frequencies -- 3378.1143 3378.5412 3383.0215 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4932 7.4898 7.4996 IR Inten -- 0.0000 0.0000 43.2584 Raman Activ -- 121.7806 96.4151 0.0000 Depolar (P) -- 0.6505 0.7353 0.0000 Depolar (U) -- 0.7882 0.8474 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 -0.02 0.16 -0.04 -0.01 0.05 -0.01 0.02 -0.17 0.04 3 6 -0.01 -0.03 0.01 -0.02 -0.05 0.03 0.01 0.04 -0.02 4 1 0.12 0.09 -0.15 0.23 0.17 -0.29 -0.18 -0.13 0.22 5 1 -0.01 0.21 0.00 -0.02 0.47 0.00 0.02 -0.37 0.00 6 6 0.03 -0.05 -0.01 -0.01 0.03 0.00 -0.02 0.04 0.01 7 1 -0.34 0.20 0.13 0.17 -0.10 -0.06 0.25 -0.15 -0.09 8 1 0.03 0.45 -0.05 -0.02 -0.25 0.02 -0.03 -0.36 0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.02 -0.16 0.04 0.01 -0.05 0.01 0.02 -0.17 0.04 11 6 0.01 0.03 -0.01 0.02 0.05 -0.03 0.01 0.04 -0.02 12 1 -0.12 -0.09 0.15 -0.23 -0.17 0.29 -0.18 -0.13 0.22 13 1 0.01 -0.21 0.00 0.02 -0.47 0.00 0.02 -0.37 0.00 14 6 -0.03 0.05 0.01 0.01 -0.03 0.00 -0.02 0.04 0.01 15 1 0.34 -0.20 -0.13 -0.17 0.10 0.06 0.25 -0.15 -0.09 16 1 -0.03 -0.45 0.05 0.02 0.25 -0.02 -0.03 -0.36 0.04 ------------------- - 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 -- 393.12335 447.32403 730.03954 X 0.58231 0.80773 0.09213 Y -0.10239 -0.03956 0.99396 Z 0.80649 -0.58823 0.05966 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19363 0.11864 Rotational constants (GHZ): 4.59078 4.03453 2.47211 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.9 (Joules/Mol) 95.77293 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 570.03 603.21 607.30 715.33 (Kelvin) 759.86 827.14 1260.71 1261.38 1302.45 1308.79 1466.39 1564.08 1578.41 1593.28 1633.42 1636.42 1676.04 1758.27 1794.71 1823.22 1967.87 2002.18 2031.21 2035.06 2266.25 2310.53 2413.81 2416.33 2418.11 2491.83 4746.87 4747.55 4753.78 4756.70 4772.31 4776.01 4852.30 4860.35 4860.96 4867.41 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811840D-57 -57.090530 -131.455803 Total V=0 0.129250D+14 13.111432 30.190188 Vib (Bot) 0.216560D-69 -69.664422 -160.408260 Vib (Bot) 1 0.947608D+00 -0.023371 -0.053815 Vib (Bot) 2 0.451128D+00 -0.345700 -0.796004 Vib (Bot) 3 0.419052D+00 -0.377732 -0.869759 Vib (Bot) 4 0.415329D+00 -0.381608 -0.878685 Vib (Bot) 5 0.331396D+00 -0.479653 -1.104441 Vib (Bot) 6 0.303346D+00 -0.518061 -1.192880 Vib (Bot) 7 0.266418D+00 -0.574436 -1.322687 Vib (V=0) 0.344778D+01 0.537540 1.237731 Vib (V=0) 1 0.157143D+01 0.196295 0.451985 Vib (V=0) 2 0.117344D+01 0.069460 0.159937 Vib (V=0) 3 0.115238D+01 0.061597 0.141833 Vib (V=0) 4 0.115000D+01 0.060697 0.139761 Vib (V=0) 5 0.109985D+01 0.041335 0.095176 Vib (V=0) 6 0.108482D+01 0.035359 0.081418 Vib (V=0) 7 0.106655D+01 0.027981 0.064429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128261D+06 5.108095 11.761824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035829 0.000022028 0.000060358 2 1 0.000005467 -0.000001458 -0.000015045 3 6 0.000039335 -0.000043873 -0.000040547 4 1 -0.000001057 -0.000003768 0.000018039 5 1 -0.000022525 0.000003190 -0.000009687 6 6 0.000021232 -0.000009356 0.000021596 7 1 -0.000014180 -0.000016744 0.000010280 8 1 0.000006724 -0.000004899 -0.000011643 9 6 -0.000035829 -0.000022028 -0.000060358 10 1 -0.000005467 0.000001458 0.000015045 11 6 -0.000039335 0.000043873 0.000040547 12 1 0.000001057 0.000003768 -0.000018039 13 1 0.000022525 -0.000003190 0.000009687 14 6 -0.000021232 0.000009356 -0.000021596 15 1 0.000014180 0.000016744 -0.000010280 16 1 -0.000006724 0.000004899 0.000011643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060358 RMS 0.000023748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031716 RMS 0.000012527 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 --- -0.05781 0.00584 0.01079 0.01263 0.01329 Eigenvalues --- 0.02096 0.02596 0.02783 0.02820 0.03424 Eigenvalues --- 0.03591 0.04629 0.05253 0.05371 0.06333 Eigenvalues --- 0.06489 0.06615 0.07089 0.07423 0.08219 Eigenvalues --- 0.08407 0.10502 0.10801 0.12424 0.13974 Eigenvalues --- 0.14690 0.15961 0.16940 0.34264 0.35963 Eigenvalues --- 0.36673 0.38870 0.38932 0.39140 0.39205 Eigenvalues --- 0.39583 0.39661 0.39743 0.39752 0.46215 Eigenvalues --- 0.51535 0.54427 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D31 1 0.46050 -0.46050 0.23082 -0.23082 0.17964 D4 D28 D1 R13 R2 1 0.17964 0.17113 0.17113 -0.14337 0.14337 Angle between quadratic step and forces= 49.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029111 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R3 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R4 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81770 0.00003 0.00000 0.00036 0.00036 3.81806 R7 4.64285 0.00001 0.00000 0.00046 0.00046 4.64331 R8 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R9 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R10 3.81770 0.00003 0.00000 0.00036 0.00036 3.81806 R11 4.64285 0.00001 0.00000 0.00046 0.00046 4.64331 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R14 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R15 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R18 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 2.06285 0.00001 0.00000 -0.00002 -0.00002 2.06283 A2 2.06304 0.00000 0.00000 -0.00021 -0.00021 2.06283 A3 2.10299 -0.00002 0.00000 0.00016 0.00016 2.10314 A4 2.07713 0.00001 0.00000 -0.00005 -0.00005 2.07707 A5 2.07463 0.00001 0.00000 0.00012 0.00012 2.07474 A6 1.77728 0.00003 0.00000 0.00034 0.00034 1.77762 A7 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A8 1.68357 -0.00002 0.00000 -0.00041 -0.00041 1.68316 A9 2.07731 -0.00002 0.00000 -0.00024 -0.00024 2.07707 A10 2.07449 0.00001 0.00000 0.00025 0.00025 2.07474 A11 1.77766 -0.00001 0.00000 -0.00003 -0.00004 1.77762 A12 2.22236 0.00000 0.00000 -0.00008 -0.00008 2.22228 A13 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A14 1.75531 0.00001 0.00000 -0.00002 -0.00002 1.75528 A15 1.51963 0.00001 0.00000 0.00018 0.00018 1.51981 A16 1.68329 -0.00001 0.00000 -0.00013 -0.00013 1.68316 A17 1.43593 -0.00001 0.00000 -0.00025 -0.00025 1.43568 A18 2.06285 0.00001 0.00000 -0.00002 -0.00002 2.06283 A19 2.06304 0.00000 0.00000 -0.00021 -0.00021 2.06283 A20 2.10299 -0.00002 0.00000 0.00016 0.00016 2.10314 A21 1.77728 0.00003 0.00000 0.00034 0.00034 1.77762 A22 1.68357 -0.00002 0.00000 -0.00041 -0.00041 1.68316 A23 2.07713 0.00001 0.00000 -0.00005 -0.00005 2.07707 A24 2.07463 0.00001 0.00000 0.00012 0.00012 2.07474 A25 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A26 1.77766 -0.00001 0.00000 -0.00003 -0.00004 1.77762 A27 1.75531 0.00001 0.00000 -0.00002 -0.00002 1.75528 A28 1.68329 -0.00001 0.00000 -0.00013 -0.00013 1.68316 A29 2.22236 0.00000 0.00000 -0.00008 -0.00008 2.22228 A30 1.51963 0.00001 0.00000 0.00018 0.00018 1.51981 A31 1.43593 -0.00001 0.00000 -0.00025 -0.00025 1.43568 A32 2.07731 -0.00002 0.00000 -0.00024 -0.00024 2.07707 A33 2.07449 0.00001 0.00000 0.00025 0.00025 2.07474 A34 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 D1 0.31525 0.00001 0.00000 0.00031 0.00031 0.31556 D2 2.87078 0.00002 0.00000 0.00026 0.00026 2.87103 D3 -1.59227 0.00001 0.00000 0.00002 0.00002 -1.59224 D4 3.10267 0.00000 0.00000 0.00001 0.00001 3.10268 D5 -0.62499 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D6 1.19515 -0.00001 0.00000 -0.00027 -0.00027 1.19487 D7 -0.31593 0.00001 0.00000 0.00037 0.00037 -0.31556 D8 -2.87117 0.00000 0.00000 0.00014 0.00014 -2.87103 D9 1.59203 0.00001 0.00000 0.00022 0.00022 1.59224 D10 1.61198 0.00000 0.00000 0.00033 0.00033 1.61230 D11 -3.10331 0.00002 0.00000 0.00062 0.00062 -3.10268 D12 0.62464 0.00001 0.00000 0.00040 0.00040 0.62503 D13 -1.19535 0.00003 0.00000 0.00048 0.00048 -1.19487 D14 -1.17540 0.00002 0.00000 0.00059 0.00059 -1.17482 D15 -0.95980 -0.00001 0.00000 0.00030 0.00030 -0.95950 D16 -3.10511 0.00000 0.00000 0.00057 0.00057 -3.10453 D17 1.15788 0.00000 0.00000 0.00052 0.00052 1.15839 D18 1.15801 0.00000 0.00000 0.00038 0.00038 1.15839 D19 -0.98730 0.00001 0.00000 0.00066 0.00066 -0.98664 D20 -3.00750 0.00001 0.00000 0.00060 0.00060 -3.00690 D21 0.95980 0.00001 0.00000 -0.00030 -0.00030 0.95950 D22 -1.15801 0.00000 0.00000 -0.00038 -0.00038 -1.15839 D23 3.10511 0.00000 0.00000 -0.00057 -0.00057 3.10453 D24 0.98730 -0.00001 0.00000 -0.00066 -0.00066 0.98664 D25 -1.15788 0.00000 0.00000 -0.00052 -0.00052 -1.15839 D26 3.00750 -0.00001 0.00000 -0.00060 -0.00060 3.00690 D27 1.59227 -0.00001 0.00000 -0.00002 -0.00002 1.59224 D28 -0.31525 -0.00001 0.00000 -0.00031 -0.00031 -0.31556 D29 -2.87078 -0.00002 0.00000 -0.00026 -0.00026 -2.87103 D30 -1.19515 0.00001 0.00000 0.00027 0.00027 -1.19487 D31 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D32 0.62499 0.00000 0.00000 0.00004 0.00004 0.62503 D33 -1.59203 -0.00001 0.00000 -0.00022 -0.00022 -1.59224 D34 -1.61198 0.00000 0.00000 -0.00033 -0.00033 -1.61230 D35 0.31593 -0.00001 0.00000 -0.00037 -0.00037 0.31556 D36 2.87117 0.00000 0.00000 -0.00014 -0.00014 2.87103 D37 1.19535 -0.00003 0.00000 -0.00048 -0.00048 1.19487 D38 1.17540 -0.00002 0.00000 -0.00059 -0.00059 1.17482 D39 3.10331 -0.00002 0.00000 -0.00062 -0.00062 3.10268 D40 -0.62464 -0.00001 0.00000 -0.00040 -0.00040 -0.62503 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.148379D-07 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) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0202 -DE/DX = 0.0 ! ! R11 R(6,12) 2.4569 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1926 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2036 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4922 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0108 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8673 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8305 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8232 -DE/DX = 0.0 ! ! A8 A(5,3,14) 96.4616 -DE/DX = 0.0 ! ! A9 A(1,6,7) 119.0211 -DE/DX = 0.0 ! ! A10 A(1,6,8) 118.8595 -DE/DX = 0.0 ! ! A11 A(1,6,11) 101.8523 -DE/DX = 0.0 ! ! A12 A(1,6,12) 127.3318 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8136 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5717 -DE/DX = 0.0 ! ! A15 A(7,6,12) 87.0684 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4452 -DE/DX = 0.0 ! ! A17 A(8,6,12) 82.2728 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.2036 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4922 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8305 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4616 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0108 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8673 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8232 -DE/DX = 0.0 ! ! A26 A(3,14,9) 101.8523 -DE/DX = 0.0 ! ! A27 A(3,14,15) 100.5717 -DE/DX = 0.0 ! ! A28 A(3,14,16) 96.4452 -DE/DX = 0.0 ! ! A29 A(4,14,9) 127.3318 -DE/DX = 0.0 ! ! A30 A(4,14,15) 87.0684 -DE/DX = 0.0 ! ! A31 A(4,14,16) 82.2728 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0211 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8595 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8136 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0627 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4833 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2302 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.77 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8094 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.477 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.1014 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5059 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2165 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) 92.3595 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.8065 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.789 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4886 -DE/DX = 0.0 ! ! D14 D(3,1,6,12) -67.3456 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9923 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -177.9095 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 66.3415 -DE/DX = 0.0 ! ! D18 D(5,3,14,9) 66.3492 -DE/DX = 0.0 ! ! D19 D(5,3,14,15) -56.568 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) -172.317 -DE/DX = 0.0 ! ! D21 D(1,6,11,9) 54.9923 -DE/DX = 0.0 ! ! D22 D(1,6,11,13) -66.3492 -DE/DX = 0.0 ! ! D23 D(7,6,11,9) 177.9095 -DE/DX = 0.0 ! ! D24 D(7,6,11,13) 56.568 -DE/DX = 0.0 ! ! D25 D(8,6,11,9) -66.3415 -DE/DX = 0.0 ! ! D26 D(8,6,11,13) 172.317 -DE/DX = 0.0 ! ! D27 D(10,9,11,6) 91.2302 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -18.0627 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -164.4833 -DE/DX = 0.0 ! ! D30 D(14,9,11,6) -68.477 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.77 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 35.8094 -DE/DX = 0.0 ! ! D33 D(10,9,14,3) -91.2165 -DE/DX = 0.0 ! ! D34 D(10,9,14,4) -92.3595 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 18.1014 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 164.5059 -DE/DX = 0.0 ! ! D37 D(11,9,14,3) 68.4886 -DE/DX = 0.0 ! ! D38 D(11,9,14,4) 67.3456 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) 177.8065 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) -35.789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|NK2413|18-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.0569749189,-2.7225082198,-1.6734327237|H,- 1.9294407714,-3.7624275669,-1.4289992147|C,-3.2301172104,-2.0937563385 ,-1.2752477631|H,-3.829601972,-2.5469381188,-0.505211984|H,-3.27120687 58,-1.0203271981,-1.2817911221|C,-1.283437737,-2.1888854935,-2.6966552 58|H,-0.3982416994,-2.7141685741,-3.0101516341|H,-1.209268348,-1.12107 22691,-2.7877033998|C,-3.6448368011,-1.8429502002,-3.9076412963|H,-3.7 723709486,-0.8030308531,-4.1520748053|C,-2.4716945096,-2.4717020815,-4 .3058262569|H,-1.872209748,-2.0185203012,-5.075862036|H,-2.4306048442, -3.5451312219,-4.2992828979|C,-4.418373983,-2.3765729265,-2.884418762| 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 18:11:05 2016.