Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.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; --------------- 2-3-1 chair opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.12452 1.36119 0.3235 H -1.97724 2.37033 0.66546 C -1.01958 0.52106 0.28673 H -0.04844 0.86127 0.58812 H -1.10672 -0.49645 -0.04569 C -3.40706 0.98428 -0.05215 H -3.61348 -0.0101 -0.4015 H -4.22817 1.67219 -0.00515 C -2.04856 0.69128 -2.24501 H -2.23737 -0.28796 -2.64806 C -0.75125 0.99163 -1.85151 H 0.04095 0.27499 -1.94387 H -0.5039 1.95325 -1.44222 C -3.11815 1.5719 -2.15245 H -2.98904 2.56253 -1.75819 H -4.10274 1.29089 -2.47071 Add virtual bond connecting atoms C11 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms H12 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.44D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+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) 1.3886 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(3,11) 2.2058 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3036 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.3499 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.3485 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 89.6214 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 79.7374 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 95.4295 calculate D2E/DX2 analytically ! ! A10 A(5,3,11) 84.9485 calculate D2E/DX2 analytically ! ! A11 A(5,3,13) 112.0181 calculate D2E/DX2 analytically ! ! A12 A(3,5,12) 84.2206 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 93.6966 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 87.8224 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 88.3409 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 96.599 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 91.7647 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A27 A(5,12,11) 77.8112 calculate D2E/DX2 analytically ! ! A28 A(4,13,11) 87.5829 calculate D2E/DX2 analytically ! ! A29 A(6,14,9) 89.7367 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 84.9341 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 95.3237 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4576 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(2,1,3,11) -96.1335 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -70.3827 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 83.8665 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 109.6173 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 90.3135 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -89.6865 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,12) 108.0268 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,12) -71.9732 calculate D2E/DX2 analytically ! ! D17 D(11,3,5,12) 21.5307 calculate D2E/DX2 analytically ! ! D18 D(13,3,5,12) 16.8997 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,9) -52.5281 calculate D2E/DX2 analytically ! ! D20 D(1,3,11,12) -174.4388 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,9) -174.0645 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,12) 64.0248 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,9) 68.7687 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,12) -53.142 calculate D2E/DX2 analytically ! ! D25 D(11,4,13,3) 50.5376 calculate D2E/DX2 analytically ! ! D26 D(3,5,12,11) -50.3001 calculate D2E/DX2 analytically ! ! D27 D(1,6,14,9) 58.5272 calculate D2E/DX2 analytically ! ! D28 D(1,6,14,15) -62.7571 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,16) -179.9279 calculate D2E/DX2 analytically ! ! D30 D(7,6,14,9) -62.5265 calculate D2E/DX2 analytically ! ! D31 D(7,6,14,15) 176.1892 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,16) 59.0184 calculate D2E/DX2 analytically ! ! D33 D(8,6,14,9) 179.9108 calculate D2E/DX2 analytically ! ! D34 D(8,6,14,15) 58.6264 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,16) -58.5444 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,3) -96.1423 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,3) 83.8577 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,6) 96.0802 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,6) -83.9198 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D48 D(3,11,12,5) 21.8938 calculate D2E/DX2 analytically ! ! D49 D(9,11,12,5) -76.939 calculate D2E/DX2 analytically ! ! D50 D(13,11,12,5) 103.061 calculate D2E/DX2 analytically ! ! D51 D(9,11,13,4) 113.9511 calculate D2E/DX2 analytically ! ! D52 D(12,11,13,4) -66.0489 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 -2.124517 1.361189 0.323495 2 1 0 -1.977244 2.370331 0.665463 3 6 0 -1.019577 0.521059 0.286726 4 1 0 -0.048444 0.861266 0.588123 5 1 0 -1.106719 -0.496454 -0.045688 6 6 0 -3.407059 0.984280 -0.052152 7 1 0 -3.613480 -0.010101 -0.401500 8 1 0 -4.228174 1.672194 -0.005154 9 6 0 -2.048561 0.691278 -2.245014 10 1 0 -2.237370 -0.287959 -2.648058 11 6 0 -0.751255 0.991626 -1.851506 12 1 0 0.040948 0.274991 -1.943868 13 1 0 -0.503897 1.953253 -1.442222 14 6 0 -3.118151 1.571899 -2.152446 15 1 0 -2.989041 2.562526 -1.758193 16 1 0 -4.102736 1.290890 -2.470709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.655521 3.360831 2.738155 3.472180 2.671107 10 H 3.400375 4.256007 3.278794 4.072467 2.845026 11 C 2.598664 3.120739 2.205780 2.542190 2.366795 12 H 3.318132 3.907960 2.482098 2.600517 2.348479 13 H 2.468746 2.605195 2.303555 2.349930 2.883534 14 C 2.676190 3.143211 3.384943 4.175982 3.572447 15 H 2.554220 2.633398 3.496866 4.128752 3.979092 16 H 3.424306 3.939351 4.207370 5.096893 4.248699 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.596153 2.517827 3.275650 0.000000 10 H 3.118572 2.649134 3.845835 1.075639 0.000000 11 C 3.207963 3.361296 3.995142 1.388547 2.116689 12 H 3.996302 3.976811 4.892462 2.151751 2.450210 13 H 3.361481 3.821960 4.001800 2.150127 3.079286 14 C 2.200000 2.411201 2.419313 1.388555 2.116715 15 H 2.361393 2.974719 2.324067 2.150131 3.079308 16 H 2.535231 2.492705 2.498017 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873713 -0.927431 -0.334301 2 1 0 -1.072986 -1.204722 -1.354301 3 6 0 -1.682832 0.041337 0.244386 4 1 0 -2.481928 0.501788 -0.302524 5 1 0 -1.530637 0.357810 1.259328 6 6 0 0.175723 -1.561774 0.317142 7 1 0 0.420772 -1.325390 1.335729 8 1 0 0.771818 -2.304746 -0.175126 9 6 0 0.905971 0.929544 0.326122 10 1 0 1.182327 1.211905 1.326571 11 6 0 -0.177921 1.575065 -0.254002 12 1 0 -0.725692 2.331288 0.273021 13 1 0 -0.499243 1.334374 -1.250118 14 6 0 1.656566 -0.056497 -0.300307 15 1 0 1.426892 -0.378703 -1.298746 16 1 0 2.485908 -0.525068 0.191930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5004318 3.9762969 2.4577081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8551336169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724615. 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) = -231.575489430 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700934. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-03 2.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 8.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-12 5.25D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17576 -11.17323 -11.16909 -11.16512 -11.15595 Alpha occ. eigenvalues -- -11.15476 -1.09795 -1.02829 -0.95268 -0.87228 Alpha occ. eigenvalues -- -0.76352 -0.75380 -0.65542 -0.63949 -0.61548 Alpha occ. eigenvalues -- -0.58155 -0.54059 -0.51938 -0.50400 -0.49922 Alpha occ. eigenvalues -- -0.47849 -0.29784 -0.27744 Alpha virt. eigenvalues -- 0.13378 0.18807 0.26947 0.27814 0.28406 Alpha virt. eigenvalues -- 0.29454 0.33139 0.34625 0.36865 0.37268 Alpha virt. eigenvalues -- 0.38648 0.39192 0.42242 0.52871 0.55633 Alpha virt. eigenvalues -- 0.57818 0.60537 0.88677 0.89424 0.91954 Alpha virt. eigenvalues -- 0.93978 0.97039 1.00611 1.03388 1.05480 Alpha virt. eigenvalues -- 1.06063 1.08622 1.12193 1.15979 1.18445 Alpha virt. eigenvalues -- 1.22345 1.29225 1.31124 1.31974 1.34645 Alpha virt. eigenvalues -- 1.36105 1.37126 1.41646 1.42303 1.43049 Alpha virt. eigenvalues -- 1.48802 1.55744 1.61743 1.64049 1.72199 Alpha virt. eigenvalues -- 1.77432 1.83292 2.13353 2.16823 2.26965 Alpha virt. eigenvalues -- 2.73974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336003 0.404370 0.454364 -0.047034 -0.049913 0.454132 2 H 0.404370 0.454558 -0.039003 -0.001265 0.001827 -0.038591 3 C 0.454364 -0.039003 5.343559 0.391878 0.398744 -0.093395 4 H -0.047034 -0.001265 0.391878 0.456293 -0.020532 0.002345 5 H -0.049913 0.001827 0.398744 -0.020532 0.451844 0.001733 6 C 0.454132 -0.038591 -0.093395 0.002345 0.001733 5.364871 7 H -0.050244 0.001844 0.001591 0.000008 0.001366 0.400011 8 H -0.046794 -0.001277 0.002357 -0.000045 0.000003 0.392447 9 C -0.080227 0.000681 -0.040306 0.000893 -0.003448 -0.060232 10 H 0.000542 0.000003 0.000364 -0.000006 0.000433 0.000273 11 C -0.060074 0.000397 0.043359 -0.005004 -0.013530 -0.019451 12 H 0.000942 -0.000009 -0.005393 -0.000388 -0.000991 0.000145 13 H -0.008183 0.000567 -0.018459 -0.000724 0.001159 0.000613 14 C -0.047258 0.000188 -0.011051 0.000039 0.000308 0.051185 15 H -0.005210 0.000721 0.000344 -0.000001 0.000015 -0.016055 16 H 0.000953 -0.000005 0.000034 0.000000 0.000000 -0.004277 7 8 9 10 11 12 1 C -0.050244 -0.046794 -0.080227 0.000542 -0.060074 0.000942 2 H 0.001844 -0.001277 0.000681 0.000003 0.000397 -0.000009 3 C 0.001591 0.002357 -0.040306 0.000364 0.043359 -0.005393 4 H 0.000008 -0.000045 0.000893 -0.000006 -0.005004 -0.000388 5 H 0.001366 0.000003 -0.003448 0.000433 -0.013530 -0.000991 6 C 0.400011 0.392447 -0.060232 0.000273 -0.019451 0.000145 7 H 0.456227 -0.020226 -0.005578 0.000536 0.000618 -0.000003 8 H -0.020226 0.455979 0.000800 -0.000010 0.000160 0.000000 9 C -0.005578 0.000800 5.323599 0.404907 0.458422 -0.046504 10 H 0.000536 -0.000010 0.404907 0.454061 -0.037900 -0.001342 11 C 0.000618 0.000160 0.458422 -0.037900 5.366204 0.393005 12 H -0.000003 0.000000 -0.046504 -0.001342 0.393005 0.457195 13 H 0.000023 -0.000006 -0.050954 0.001838 0.403313 -0.020696 14 C -0.014201 -0.007477 0.448321 -0.039234 -0.093446 0.002358 15 H 0.001102 -0.000926 -0.049668 0.001822 0.001785 0.000005 16 H -0.000358 -0.000596 -0.046292 -0.001275 0.002338 -0.000044 13 14 15 16 1 C -0.008183 -0.047258 -0.005210 0.000953 2 H 0.000567 0.000188 0.000721 -0.000005 3 C -0.018459 -0.011051 0.000344 0.000034 4 H -0.000724 0.000039 -0.000001 0.000000 5 H 0.001159 0.000308 0.000015 0.000000 6 C 0.000613 0.051185 -0.016055 -0.004277 7 H 0.000023 -0.014201 0.001102 -0.000358 8 H -0.000006 -0.007477 -0.000926 -0.000596 9 C -0.050954 0.448321 -0.049668 -0.046292 10 H 0.001838 -0.039234 0.001822 -0.001275 11 C 0.403313 -0.093446 0.001785 0.002338 12 H -0.020696 0.002358 0.000005 -0.000044 13 H 0.461023 0.001808 0.001343 0.000007 14 C 0.001808 5.346293 0.399099 0.390719 15 H 0.001343 0.399099 0.455421 -0.020650 16 H 0.000007 0.390719 -0.020650 0.453379 Mulliken charges: 1 1 C -0.256370 2 H 0.214992 3 C -0.428986 4 H 0.223544 5 H 0.230982 6 C -0.435755 7 H 0.227285 8 H 0.225611 9 C -0.254415 10 H 0.214988 11 C -0.440197 12 H 0.221721 13 H 0.227330 14 C -0.427650 15 H 0.230853 16 H 0.226067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041378 3 C 0.025540 6 C 0.017140 9 C -0.039426 11 C 0.008854 14 C 0.029270 APT charges: 1 1 C -0.502270 2 H 0.465529 3 C -0.833943 4 H 0.525487 5 H 0.343923 6 C -0.833127 7 H 0.339709 8 H 0.500538 9 C -0.517545 10 H 0.475777 11 C -0.841303 12 H 0.509627 13 H 0.325502 14 C -0.821463 15 H 0.332416 16 H 0.531142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036741 3 C 0.035467 6 C 0.007120 9 C -0.041768 11 C -0.006174 14 C 0.042095 Electronic spatial extent (au): = 572.4809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0550 Y= -0.0863 Z= 0.0227 Tot= 0.1048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5595 YY= -41.8568 ZZ= -36.8125 XY= -5.6698 XZ= 1.9341 YZ= 2.4137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1499 YY= -2.4472 ZZ= 2.5971 XY= -5.6698 XZ= 1.9341 YZ= 2.4137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5629 YYY= -0.1373 ZZZ= 0.1869 XYY= 0.2710 XXY= 0.1102 XXZ= 0.0811 XZZ= -0.2440 YZZ= -0.1989 YYZ= 0.4335 XYZ= 0.2104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.5728 YYYY= -346.8515 ZZZZ= -90.8478 XXXY= -24.3286 XXXZ= 12.1141 YYYX= -23.6202 YYYZ= 13.0604 ZZZX= 3.9717 ZZZY= 5.0710 XXYY= -120.3591 XXZZ= -74.9346 YYZZ= -71.0923 XXYZ= 3.2103 YYXZ= 2.2265 ZZXY= -2.7228 N-N= 2.308551336169D+02 E-N=-9.998862100301D+02 KE= 2.311676187898D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.501 -5.954 69.491 -0.288 0.435 47.623 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013024461 -0.023495208 0.060380419 2 1 0.000305074 0.000650555 -0.000831610 3 6 -0.017131276 0.016654219 -0.035926758 4 1 -0.001468987 -0.002038271 0.005740851 5 1 -0.002391551 -0.002490404 0.018198008 6 6 0.020861792 0.014424005 -0.028618128 7 1 -0.003696537 -0.001525025 0.016668436 8 1 -0.002128478 -0.003837590 0.011333097 9 6 0.018400781 0.021218884 -0.054191297 10 1 -0.000503720 -0.000481096 0.000755820 11 6 -0.021458579 -0.009583596 0.025278773 12 1 0.001674353 0.003470268 -0.008646082 13 1 0.004983887 0.003204621 -0.022046129 14 6 0.011948827 -0.022116056 0.037239303 15 1 0.002063059 0.003474292 -0.018869962 16 1 0.001565816 0.002470404 -0.006464742 ------------------------------------------------------------------- Cartesian Forces: Max 0.060380419 RMS 0.018532883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020841780 RMS 0.006586934 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 --- -0.05124 0.00689 0.00858 0.00999 0.01266 Eigenvalues --- 0.01375 0.01522 0.01621 0.01988 0.02620 Eigenvalues --- 0.02719 0.03656 0.03986 0.04844 0.05023 Eigenvalues --- 0.05151 0.06082 0.06261 0.06740 0.07061 Eigenvalues --- 0.07404 0.08046 0.09084 0.10084 0.14039 Eigenvalues --- 0.14803 0.14980 0.16948 0.32352 0.32908 Eigenvalues --- 0.34701 0.37128 0.37527 0.38898 0.39004 Eigenvalues --- 0.39749 0.39798 0.40326 0.40506 0.43278 Eigenvalues --- 0.48773 0.53593 Eigenvectors required to have negative eigenvalues: R12 R6 D40 D50 D10 1 0.54004 -0.37375 0.16469 0.16435 0.16299 D51 D13 D15 R3 D46 1 0.15812 0.15528 0.15260 -0.13583 -0.13566 RFO step: Lambda0=1.662127565D-05 Lambda=-3.68195922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.05079084 RMS(Int)= 0.00355343 Iteration 2 RMS(Cart)= 0.00281310 RMS(Int)= 0.00214383 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00214379 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00214379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00039 0.00000 -0.00030 -0.00030 2.03236 R2 2.62397 -0.01578 0.00000 -0.01699 -0.01647 2.60751 R3 2.62399 -0.01715 0.00000 -0.03160 -0.03189 2.59210 R4 2.02622 -0.00131 0.00000 -0.00030 -0.00107 2.02515 R5 2.02952 -0.00269 0.00000 -0.00895 -0.00836 2.02116 R6 4.16832 0.00748 0.00000 -0.05027 -0.04854 4.11978 R7 4.35309 0.00730 0.00000 0.07172 0.07087 4.42396 R8 4.44072 0.00433 0.00000 0.08139 0.08199 4.52271 R9 4.43798 0.00835 0.00000 0.10238 0.10176 4.53974 R10 2.02954 -0.00330 0.00000 -0.00569 -0.00569 2.02385 R11 2.02621 -0.00034 0.00000 0.00061 0.00061 2.02682 R12 4.15740 0.02084 0.00000 0.04040 0.03978 4.19718 R13 2.03266 0.00024 0.00000 -0.00063 -0.00063 2.03203 R14 2.62397 -0.01966 0.00000 -0.01959 -0.01931 2.60466 R15 2.62399 -0.01362 0.00000 -0.02687 -0.02742 2.59657 R16 2.02622 -0.00335 0.00000 -0.00286 -0.00311 2.02311 R17 2.02952 -0.00412 0.00000 -0.01076 -0.01059 2.01893 R18 2.02954 -0.00347 0.00000 -0.00616 -0.00616 2.02338 R19 2.02621 -0.00017 0.00000 0.00049 0.00049 2.02670 A1 2.05681 0.00169 0.00000 0.00671 0.00620 2.06301 A2 2.05684 0.00181 0.00000 0.01504 0.01442 2.07126 A3 2.16954 -0.00350 0.00000 -0.02175 -0.02626 2.14328 A4 2.11918 -0.00395 0.00000 -0.01445 -0.01801 2.10116 A5 2.11398 0.00466 0.00000 0.02008 0.01343 2.12740 A6 1.56419 0.01034 0.00000 0.09620 0.09689 1.66108 A7 1.39168 0.00904 0.00000 0.08618 0.08738 1.47906 A8 2.05003 -0.00071 0.00000 -0.00562 -0.00766 2.04237 A9 1.66556 -0.00180 0.00000 0.00479 0.00500 1.67056 A10 1.48263 0.00010 0.00000 0.04357 0.04281 1.52544 A11 1.95508 -0.00184 0.00000 0.03705 0.03543 1.99052 A12 1.46993 0.00089 0.00000 -0.03960 -0.03844 1.43148 A13 2.11396 0.00175 0.00000 0.00128 -0.00418 2.10978 A14 2.11920 -0.00162 0.00000 -0.00286 -0.00827 2.11093 A15 1.63531 -0.00127 0.00000 0.02495 0.02666 1.66197 A16 2.05002 -0.00014 0.00000 0.00158 -0.00633 2.04369 A17 1.53279 0.00386 0.00000 0.05087 0.05070 1.58349 A18 1.54184 0.01274 0.00000 0.10550 0.10429 1.64613 A19 2.05681 0.00323 0.00000 0.01186 0.01128 2.06809 A20 2.05684 0.00267 0.00000 0.01257 0.01189 2.06873 A21 2.16954 -0.00590 0.00000 -0.02443 -0.02937 2.14016 A22 1.68597 0.00193 0.00000 0.02970 0.03026 1.71623 A23 1.60160 0.00174 0.00000 0.03355 0.03406 1.63566 A24 2.11918 -0.00279 0.00000 -0.01309 -0.01484 2.10434 A25 2.11398 0.00280 0.00000 0.01477 0.01101 2.12499 A26 2.05003 -0.00001 0.00000 -0.00169 -0.00525 2.04478 A27 1.35806 -0.00041 0.00000 -0.02909 -0.02913 1.32893 A28 1.52861 0.00034 0.00000 -0.05711 -0.05627 1.47234 A29 1.56620 0.00959 0.00000 0.08021 0.08098 1.64718 A30 1.48238 0.00477 0.00000 0.07171 0.07209 1.55447 A31 1.66371 0.00219 0.00000 0.03319 0.03221 1.69592 A32 2.11396 0.00259 0.00000 0.00369 -0.00583 2.10813 A33 2.11920 -0.00207 0.00000 -0.00359 -0.00856 2.11065 A34 2.05002 -0.00052 0.00000 -0.00010 -0.00559 2.04443 D1 0.00000 0.00682 0.00000 0.09281 0.09198 0.09198 D2 3.14159 -0.00325 0.00000 -0.07903 -0.08056 3.06103 D3 -1.67785 0.00282 0.00000 0.02900 0.02919 -1.64865 D4 -1.22841 -0.00008 0.00000 0.01439 0.01572 -1.21269 D5 3.14159 -0.00150 0.00000 -0.02376 -0.02364 3.11795 D6 0.00000 -0.01156 0.00000 -0.19561 -0.19618 -0.19618 D7 1.46375 -0.00549 0.00000 -0.08757 -0.08642 1.37732 D8 1.91318 -0.00839 0.00000 -0.10219 -0.09989 1.81329 D9 3.14159 0.00875 0.00000 0.09952 0.09923 -3.04236 D10 0.00000 -0.00917 0.00000 -0.11402 -0.11379 -0.11379 D11 1.57627 0.00490 0.00000 0.02488 0.02417 1.60044 D12 0.00000 0.01707 0.00000 0.21609 0.21537 0.21537 D13 3.14159 -0.00086 0.00000 0.00255 0.00234 -3.13925 D14 -1.56532 0.01321 0.00000 0.14145 0.14031 -1.42502 D15 1.88542 0.00982 0.00000 0.13112 0.13311 2.01853 D16 -1.25617 0.00014 0.00000 -0.03414 -0.03391 -1.29008 D17 0.37578 -0.00180 0.00000 -0.00597 -0.00618 0.36960 D18 0.29496 -0.00221 0.00000 -0.00677 -0.00742 0.28753 D19 -0.91679 -0.00472 0.00000 -0.02049 -0.02066 -0.93745 D20 -3.04453 -0.00237 0.00000 -0.01568 -0.01597 -3.06050 D21 -3.03800 -0.00177 0.00000 -0.01654 -0.01653 -3.05453 D22 1.11744 0.00058 0.00000 -0.01172 -0.01184 1.10560 D23 1.20024 -0.00116 0.00000 -0.01332 -0.01193 1.18831 D24 -0.92750 0.00120 0.00000 -0.00850 -0.00725 -0.93475 D25 0.88205 -0.00007 0.00000 -0.02102 -0.02027 0.86177 D26 -0.87790 0.00124 0.00000 0.01884 0.01935 -0.85856 D27 1.02149 0.00247 0.00000 0.00392 0.00188 1.02337 D28 -1.09532 0.00117 0.00000 0.01300 0.01019 -1.08513 D29 -3.14033 0.00152 0.00000 0.01057 0.00897 -3.13136 D30 -1.09129 0.00050 0.00000 0.00011 0.00098 -1.09031 D31 3.07508 -0.00080 0.00000 0.00919 0.00930 3.08438 D32 1.03006 -0.00045 0.00000 0.00676 0.00808 1.03815 D33 3.14004 0.00158 0.00000 0.00731 0.00657 -3.13658 D34 1.02322 0.00028 0.00000 0.01639 0.01489 1.03811 D35 -1.02179 0.00063 0.00000 0.01396 0.01367 -1.00812 D36 -1.67800 -0.00029 0.00000 0.01849 0.01853 -1.65947 D37 0.00000 0.00247 0.00000 0.07451 0.07465 0.07465 D38 3.14159 -0.00279 0.00000 -0.07284 -0.07377 3.06782 D39 1.46359 -0.01010 0.00000 -0.10361 -0.10277 1.36082 D40 3.14159 -0.00734 0.00000 -0.04759 -0.04665 3.09494 D41 0.00000 -0.01260 0.00000 -0.19494 -0.19507 -0.19507 D42 1.67692 -0.00174 0.00000 -0.02710 -0.02780 1.64911 D43 3.14159 0.00949 0.00000 0.10529 0.10487 -3.03673 D44 0.00000 -0.01007 0.00000 -0.11507 -0.11465 -0.11465 D45 -1.46468 0.00807 0.00000 0.09500 0.09354 -1.37114 D46 0.00000 0.01930 0.00000 0.22739 0.22621 0.22621 D47 3.14159 -0.00026 0.00000 0.00703 0.00669 -3.13491 D48 0.38212 -0.00161 0.00000 -0.00441 -0.00471 0.37741 D49 -1.34284 -0.00461 0.00000 -0.05866 -0.05910 -1.40194 D50 1.79875 0.00046 0.00000 0.08350 0.08270 1.88145 D51 1.98882 0.00169 0.00000 0.06440 0.06691 2.05573 D52 -1.15277 -0.00336 0.00000 -0.07731 -0.07668 -1.22945 Item Value Threshold Converged? Maximum Force 0.020842 0.000450 NO RMS Force 0.006587 0.000300 NO Maximum Displacement 0.207124 0.001800 NO RMS Displacement 0.051977 0.001200 NO Predicted change in Energy=-2.640341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156261 1.357561 0.395725 2 1 0 -1.999664 2.358624 0.756282 3 6 0 -1.056230 0.537409 0.250038 4 1 0 -0.088175 0.866817 0.570699 5 1 0 -1.150632 -0.489407 -0.033997 6 6 0 -3.412228 0.997284 -0.021714 7 1 0 -3.629585 -0.013312 -0.301780 8 1 0 -4.246481 1.659446 0.104451 9 6 0 -2.018927 0.693038 -2.313658 10 1 0 -2.203907 -0.288005 -2.713177 11 6 0 -0.751571 0.990281 -1.860626 12 1 0 0.045118 0.283387 -1.968976 13 1 0 -0.492692 1.967688 -1.515543 14 6 0 -3.083535 1.545912 -2.148692 15 1 0 -2.930464 2.561167 -1.844916 16 1 0 -4.060043 1.284379 -2.506819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075478 0.000000 3 C 1.379834 2.112623 0.000000 4 H 2.132704 2.431814 1.071664 0.000000 5 H 2.146449 3.075172 1.069551 1.825874 0.000000 6 C 1.371681 2.110418 2.415794 3.378950 2.706514 7 H 2.129904 3.066305 2.688857 3.751991 2.538422 8 H 2.131899 2.441704 3.384946 4.258774 3.771076 9 C 2.793064 3.492719 2.742908 3.475273 2.710898 10 H 3.517872 4.368468 3.283156 4.073546 2.885820 11 C 2.683126 3.205980 2.180095 2.523228 2.384387 12 H 3.404663 3.989333 2.490285 2.609235 2.402327 13 H 2.606273 2.754086 2.341058 2.393315 2.943668 14 C 2.714658 3.205332 3.298629 4.102248 3.514338 15 H 2.658670 2.770134 3.463695 4.096905 3.969034 16 H 3.471960 4.005870 4.145012 5.041946 4.210207 6 7 8 9 10 6 C 0.000000 7 H 1.070974 0.000000 8 H 1.072546 1.828580 0.000000 9 C 2.699419 2.672229 3.426835 0.000000 10 H 3.218070 2.814755 3.987944 1.075304 0.000000 11 C 3.234307 3.423473 4.064936 1.378326 2.114271 12 H 4.031714 4.046111 4.960893 2.132346 2.436891 13 H 3.420073 3.903547 4.100039 2.142688 3.074204 14 C 2.221051 2.477990 2.538107 1.374044 2.110838 15 H 2.449875 3.081879 2.518935 2.130851 3.065867 16 H 2.584150 2.594512 2.644649 2.133812 2.441356 11 12 13 14 15 11 C 0.000000 12 H 1.070585 0.000000 13 H 1.068374 1.825297 0.000000 14 C 2.414490 3.378570 2.700229 0.000000 15 H 2.686169 3.749368 2.530501 1.070725 0.000000 16 H 3.383792 4.259532 3.765041 1.072485 1.828729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318462 -0.294003 -0.321018 2 1 0 -1.664358 -0.393371 -1.334494 3 6 0 -1.313928 0.963906 0.246067 4 1 0 -1.725578 1.799161 -0.284364 5 1 0 -1.051424 1.120738 1.270974 6 6 0 -0.781033 -1.391725 0.301627 7 1 0 -0.508987 -1.358172 1.336929 8 1 0 -0.798890 -2.355933 -0.167775 9 6 0 1.340714 0.277072 0.314485 10 1 0 1.728921 0.348908 1.314691 11 6 0 0.764871 1.395296 -0.249220 12 1 0 0.767698 2.330540 0.271801 13 1 0 0.422841 1.401966 -1.261343 14 6 0 1.314216 -0.955476 -0.292244 15 1 0 1.025544 -1.055049 -1.318502 16 1 0 1.765971 -1.809203 0.173902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512416 3.8625584 2.4198197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3014179932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954106 -0.001019 -0.003122 0.299452 Ang= -34.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601868914 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004019867 -0.012868995 0.033373976 2 1 -0.000015753 0.000388633 -0.000733402 3 6 -0.000798742 0.011535330 -0.027737870 4 1 0.000406217 -0.002944945 0.004999405 5 1 -0.002629718 -0.003933143 0.012970391 6 6 0.003984834 0.010727377 -0.021640454 7 1 -0.002474315 -0.001420036 0.007982855 8 1 -0.001504858 -0.002459102 0.004536020 9 6 0.007494331 0.011044967 -0.028942773 10 1 -0.000067482 -0.000439629 0.000824723 11 6 -0.006996111 -0.010806117 0.026498328 12 1 0.003843164 0.002771848 -0.006960479 13 1 0.003668170 0.005357417 -0.015136139 14 6 -0.001234690 -0.011657342 0.022075022 15 1 0.000127033 0.002498927 -0.009165311 16 1 0.000217787 0.002204809 -0.002944292 ------------------------------------------------------------------- Cartesian Forces: Max 0.033373976 RMS 0.011253853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009330435 RMS 0.002671612 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 --- -0.05115 0.00706 0.00962 0.01109 0.01325 Eigenvalues --- 0.01374 0.01513 0.01621 0.01980 0.02601 Eigenvalues --- 0.02712 0.03639 0.03978 0.04823 0.05007 Eigenvalues --- 0.05130 0.06074 0.06250 0.06705 0.07014 Eigenvalues --- 0.07356 0.08005 0.08727 0.09986 0.13979 Eigenvalues --- 0.14668 0.14853 0.16839 0.32297 0.32892 Eigenvalues --- 0.34670 0.37104 0.37514 0.38893 0.39004 Eigenvalues --- 0.39748 0.39797 0.40326 0.40506 0.43219 Eigenvalues --- 0.48767 0.53707 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D40 D10 1 -0.54277 0.37604 -0.16773 -0.16111 -0.15836 D51 D15 D13 R15 R3 1 -0.15790 -0.15439 -0.15329 0.13638 0.13447 RFO step: Lambda0=5.261159279D-06 Lambda=-1.75366261D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.02683446 RMS(Int)= 0.00205626 Iteration 2 RMS(Cart)= 0.00143242 RMS(Int)= 0.00156727 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00156726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00156726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 0.00011 0.00000 -0.00059 -0.00059 2.03177 R2 2.60751 -0.00065 0.00000 0.00060 0.00059 2.60809 R3 2.59210 0.00073 0.00000 0.01169 0.01158 2.60369 R4 2.02515 0.00028 0.00000 0.00120 0.00071 2.02586 R5 2.02116 -0.00009 0.00000 0.00011 0.00035 2.02151 R6 4.11978 -0.00022 0.00000 -0.09462 -0.09443 4.02535 R7 4.42396 0.00334 0.00000 0.05456 0.05443 4.47838 R8 4.52271 0.00341 0.00000 0.10125 0.10153 4.62424 R9 4.53974 0.00439 0.00000 0.10698 0.10714 4.64688 R10 2.02385 -0.00025 0.00000 0.00075 0.00075 2.02460 R11 2.02682 0.00019 0.00000 0.00118 0.00118 2.02800 R12 4.19718 0.00456 0.00000 -0.09934 -0.09986 4.09731 R13 2.03203 0.00011 0.00000 -0.00032 -0.00032 2.03171 R14 2.60466 -0.00063 0.00000 0.00258 0.00270 2.60736 R15 2.59657 0.00062 0.00000 0.00913 0.00915 2.60572 R16 2.02311 -0.00001 0.00000 0.00204 0.00196 2.02507 R17 2.01893 -0.00027 0.00000 0.00094 0.00122 2.02015 R18 2.02338 -0.00021 0.00000 0.00122 0.00122 2.02459 R19 2.02670 0.00025 0.00000 0.00122 0.00122 2.02792 A1 2.06301 0.00027 0.00000 0.00571 0.00531 2.06832 A2 2.07126 0.00010 0.00000 0.00255 0.00231 2.07357 A3 2.14328 -0.00081 0.00000 -0.01784 -0.02136 2.12192 A4 2.10116 -0.00065 0.00000 -0.00242 -0.00561 2.09555 A5 2.12740 0.00045 0.00000 -0.01256 -0.01825 2.10915 A6 1.66108 0.00452 0.00000 0.06291 0.06372 1.72480 A7 1.47906 0.00431 0.00000 0.05662 0.05790 1.53696 A8 2.04237 -0.00078 0.00000 -0.00876 -0.01156 2.03082 A9 1.67056 -0.00002 0.00000 0.02095 0.02049 1.69106 A10 1.52544 0.00122 0.00000 0.05600 0.05680 1.58223 A11 1.99052 0.00080 0.00000 0.05411 0.05360 2.04412 A12 1.43148 -0.00095 0.00000 -0.05725 -0.05715 1.37433 A13 2.10978 -0.00039 0.00000 -0.01268 -0.01687 2.09290 A14 2.11093 -0.00015 0.00000 -0.00684 -0.01077 2.10016 A15 1.66197 0.00055 0.00000 0.03791 0.03875 1.70072 A16 2.04369 -0.00100 0.00000 -0.01149 -0.01615 2.02754 A17 1.58349 0.00209 0.00000 0.04547 0.04548 1.62897 A18 1.64613 0.00485 0.00000 0.06628 0.06602 1.71215 A19 2.06809 0.00023 0.00000 0.00248 0.00204 2.07013 A20 2.06873 0.00038 0.00000 0.00212 0.00169 2.07042 A21 2.14016 -0.00112 0.00000 -0.01473 -0.01803 2.12214 A22 1.71623 0.00128 0.00000 0.02644 0.02667 1.74290 A23 1.63566 0.00131 0.00000 0.04005 0.04011 1.67577 A24 2.10434 -0.00050 0.00000 -0.00349 -0.00572 2.09863 A25 2.12499 0.00045 0.00000 -0.00748 -0.01211 2.11288 A26 2.04478 -0.00061 0.00000 -0.00933 -0.01405 2.03073 A27 1.32893 -0.00098 0.00000 -0.03934 -0.03908 1.28984 A28 1.47234 -0.00162 0.00000 -0.07388 -0.07369 1.39865 A29 1.64718 0.00358 0.00000 0.05676 0.05725 1.70444 A30 1.55447 0.00298 0.00000 0.06176 0.06228 1.61676 A31 1.69592 0.00125 0.00000 0.02687 0.02654 1.72246 A32 2.10813 -0.00033 0.00000 -0.01259 -0.01821 2.08992 A33 2.11065 -0.00031 0.00000 -0.00612 -0.00909 2.10156 A34 2.04443 -0.00105 0.00000 -0.01254 -0.01615 2.02829 D1 0.09198 0.00370 0.00000 0.07933 0.07935 0.17133 D2 3.06103 -0.00321 0.00000 -0.08740 -0.08672 2.97431 D3 -1.64865 0.00109 0.00000 0.01677 0.01696 -1.63169 D4 -1.21269 0.00060 0.00000 0.01124 0.01101 -1.20168 D5 3.11795 -0.00085 0.00000 -0.01820 -0.01784 3.10011 D6 -0.19618 -0.00776 0.00000 -0.18492 -0.18391 -0.38009 D7 1.37732 -0.00347 0.00000 -0.08076 -0.08023 1.29709 D8 1.81329 -0.00395 0.00000 -0.08629 -0.08619 1.72710 D9 -3.04236 0.00407 0.00000 0.07528 0.07479 -2.96757 D10 -0.11379 -0.00470 0.00000 -0.09977 -0.09896 -0.21275 D11 1.60044 0.00134 0.00000 0.00067 0.00106 1.60150 D12 0.21537 0.00863 0.00000 0.17305 0.17209 0.38745 D13 -3.13925 -0.00013 0.00000 -0.00200 -0.00166 -3.14091 D14 -1.42502 0.00590 0.00000 0.09844 0.09836 -1.32666 D15 2.01853 0.00570 0.00000 0.10832 0.10795 2.12648 D16 -1.29008 -0.00098 0.00000 -0.05245 -0.05164 -1.34172 D17 0.36960 -0.00038 0.00000 -0.00049 -0.00051 0.36909 D18 0.28753 -0.00071 0.00000 0.00359 0.00348 0.29101 D19 -0.93745 -0.00048 0.00000 -0.00410 -0.00399 -0.94144 D20 -3.06050 -0.00047 0.00000 -0.01342 -0.01312 -3.07362 D21 -3.05453 -0.00060 0.00000 -0.01596 -0.01566 -3.07019 D22 1.10560 -0.00058 0.00000 -0.02528 -0.02478 1.08082 D23 1.18831 0.00007 0.00000 -0.01215 -0.01131 1.17700 D24 -0.93475 0.00009 0.00000 -0.02147 -0.02043 -0.95518 D25 0.86177 -0.00064 0.00000 -0.01996 -0.01973 0.84205 D26 -0.85856 0.00086 0.00000 0.01506 0.01601 -0.84254 D27 1.02337 -0.00047 0.00000 -0.00586 -0.00680 1.01657 D28 -1.08513 -0.00047 0.00000 0.00035 -0.00114 -1.08626 D29 -3.13136 0.00013 0.00000 0.00354 0.00268 -3.12868 D30 -1.09031 -0.00035 0.00000 -0.00095 -0.00074 -1.09105 D31 3.08438 -0.00035 0.00000 0.00526 0.00492 3.08930 D32 1.03815 0.00025 0.00000 0.00845 0.00874 1.04689 D33 -3.13658 0.00021 0.00000 0.00291 0.00290 -3.13367 D34 1.03811 0.00020 0.00000 0.00912 0.00856 1.04668 D35 -1.00812 0.00081 0.00000 0.01230 0.01238 -0.99574 D36 -1.65947 0.00029 0.00000 0.01654 0.01664 -1.64283 D37 0.07465 0.00252 0.00000 0.07969 0.07970 0.15435 D38 3.06782 -0.00286 0.00000 -0.08630 -0.08642 2.98141 D39 1.36082 -0.00466 0.00000 -0.08186 -0.08124 1.27958 D40 3.09494 -0.00242 0.00000 -0.01871 -0.01819 3.07675 D41 -0.19507 -0.00781 0.00000 -0.18470 -0.18430 -0.37937 D42 1.64911 -0.00122 0.00000 -0.02837 -0.02823 1.62088 D43 -3.03673 0.00437 0.00000 0.07652 0.07580 -2.96092 D44 -0.11465 -0.00488 0.00000 -0.09444 -0.09380 -0.20845 D45 -1.37114 0.00374 0.00000 0.07004 0.06965 -1.30149 D46 0.22621 0.00933 0.00000 0.17493 0.17368 0.39989 D47 -3.13491 0.00008 0.00000 0.00397 0.00408 -3.13082 D48 0.37741 -0.00031 0.00000 0.00182 0.00121 0.37861 D49 -1.40194 -0.00254 0.00000 -0.05337 -0.05406 -1.45600 D50 1.88145 0.00252 0.00000 0.10509 0.10439 1.98584 D51 2.05573 0.00250 0.00000 0.07447 0.07531 2.13104 D52 -1.22945 -0.00271 0.00000 -0.08565 -0.08397 -1.31342 Item Value Threshold Converged? Maximum Force 0.009330 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.117847 0.001800 NO RMS Displacement 0.027167 0.001200 NO Predicted change in Energy=-1.165659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167898 1.353409 0.433734 2 1 0 -2.010908 2.349262 0.807383 3 6 0 -1.066742 0.550404 0.215931 4 1 0 -0.100267 0.858560 0.562675 5 1 0 -1.181767 -0.489337 -0.007772 6 6 0 -3.415514 1.011149 -0.040265 7 1 0 -3.638938 -0.011944 -0.266547 8 1 0 -4.258062 1.650865 0.140209 9 6 0 -2.002953 0.695863 -2.343401 10 1 0 -2.186727 -0.286945 -2.738656 11 6 0 -0.748879 0.983777 -1.845276 12 1 0 0.058144 0.292170 -1.982275 13 1 0 -0.477597 1.982638 -1.577905 14 6 0 -3.078287 1.529170 -2.118497 15 1 0 -2.911170 2.561440 -1.885428 16 1 0 -4.047709 1.281788 -2.506613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075166 0.000000 3 C 1.380144 2.115929 0.000000 4 H 2.129930 2.435698 1.072038 0.000000 5 H 2.136140 3.067506 1.069736 1.819856 0.000000 6 C 1.377811 2.117066 2.407208 3.373083 2.691122 7 H 2.125686 3.062531 2.676792 3.737323 2.516458 8 H 2.131531 2.445931 3.376577 4.253644 3.750460 9 C 2.858680 3.558262 2.729071 3.477350 2.744851 10 H 3.571438 4.422091 3.268807 4.069924 2.916957 11 C 2.710005 3.239423 2.130122 2.496919 2.394552 12 H 3.452331 4.036681 2.482773 2.612022 2.459024 13 H 2.701803 2.859205 2.369859 2.447042 3.011948 14 C 2.715434 3.220656 3.233241 4.062882 3.482287 15 H 2.718512 2.847231 3.444109 4.098071 3.977897 16 H 3.490624 4.033686 4.102844 5.018162 4.194606 6 7 8 9 10 6 C 0.000000 7 H 1.071373 0.000000 8 H 1.073170 1.820356 0.000000 9 C 2.720141 2.736925 3.487960 0.000000 10 H 3.236708 2.880254 4.041460 1.075133 0.000000 11 C 3.220211 3.440391 4.086750 1.379756 2.116665 12 H 4.044087 4.087130 4.998063 2.131080 2.438634 13 H 3.455356 3.961324 4.165802 2.137401 3.069116 14 C 2.168206 2.473677 2.551163 1.378886 2.116069 15 H 2.462193 3.126136 2.597398 2.124847 3.060411 16 H 2.560427 2.618918 2.680696 2.133301 2.445000 11 12 13 14 15 11 C 0.000000 12 H 1.071623 0.000000 13 H 1.069019 1.818850 0.000000 14 C 2.407955 3.374304 2.694710 0.000000 15 H 2.676963 3.738421 2.520289 1.071369 0.000000 16 H 3.377641 4.255856 3.754915 1.073131 1.820742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389621 -0.066437 -0.307633 2 1 0 -1.765663 -0.098484 -1.314385 3 6 0 -1.091156 1.162419 0.245204 4 1 0 -1.379416 2.062936 -0.260010 5 1 0 -0.861472 1.254435 1.285931 6 6 0 -0.991913 -1.242320 0.290271 7 1 0 -0.766812 -1.259712 1.337586 8 1 0 -1.234412 -2.186999 -0.157468 9 6 0 1.400870 0.051367 0.301735 10 1 0 1.796585 0.053131 1.301394 11 6 0 0.980223 1.246564 -0.244420 12 1 0 1.177757 2.170354 0.261513 13 1 0 0.717506 1.318421 -1.278160 14 6 0 1.096569 -1.158216 -0.286172 15 1 0 0.860971 -1.197235 -1.330587 16 1 0 1.425116 -2.077101 0.160277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808247 3.8613038 2.4196733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3185289115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996218 -0.001150 -0.003225 0.086821 Ang= -9.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613231861 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003133687 -0.007902848 0.015598612 2 1 -0.000094971 0.000424831 -0.000603381 3 6 0.001275701 0.006774363 -0.017211741 4 1 0.000873124 -0.002355159 0.003806731 5 1 -0.001068711 -0.002894886 0.007800295 6 6 0.003500900 0.007427432 -0.012678735 7 1 -0.001862037 -0.000709874 0.003350721 8 1 -0.001118294 -0.001038918 0.001274123 9 6 0.002459451 0.006726213 -0.013679395 10 1 -0.000054550 -0.000477848 0.000713946 11 6 -0.003791179 -0.006899301 0.018249208 12 1 0.002932281 0.001874617 -0.004856415 13 1 0.002305657 0.003529577 -0.009125934 14 6 -0.000928924 -0.007167718 0.012656109 15 1 -0.001004539 0.001406315 -0.003962410 16 1 -0.000290223 0.001283202 -0.001331735 ------------------------------------------------------------------- Cartesian Forces: Max 0.018249208 RMS 0.006461308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004273430 RMS 0.001371108 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 --- -0.05082 0.00706 0.00970 0.01195 0.01363 Eigenvalues --- 0.01400 0.01426 0.01620 0.01962 0.02594 Eigenvalues --- 0.02693 0.03599 0.03942 0.04773 0.04954 Eigenvalues --- 0.05070 0.06062 0.06230 0.06607 0.06917 Eigenvalues --- 0.07215 0.07926 0.08713 0.09798 0.13859 Eigenvalues --- 0.14366 0.14555 0.16595 0.32190 0.32825 Eigenvalues --- 0.34600 0.37020 0.37455 0.38879 0.39001 Eigenvalues --- 0.39747 0.39796 0.40325 0.40509 0.43125 Eigenvalues --- 0.48749 0.53765 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D40 D51 1 0.54445 -0.38159 0.17143 0.15761 0.15582 D10 D15 D13 R15 R2 1 0.15298 0.15245 0.15080 -0.13742 0.13397 RFO step: Lambda0=5.010672310D-06 Lambda=-8.10054651D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.01983336 RMS(Int)= 0.00142070 Iteration 2 RMS(Cart)= 0.00096634 RMS(Int)= 0.00107266 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00107265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00017 0.00000 0.00037 0.00037 2.03214 R2 2.60809 0.00163 0.00000 0.00424 0.00414 2.61223 R3 2.60369 0.00079 0.00000 0.01170 0.01168 2.61537 R4 2.02586 0.00083 0.00000 0.00287 0.00247 2.02833 R5 2.02151 0.00054 0.00000 0.00370 0.00382 2.02533 R6 4.02535 -0.00202 0.00000 -0.09883 -0.09914 3.92621 R7 4.47838 0.00141 0.00000 0.04521 0.04503 4.52341 R8 4.62424 0.00241 0.00000 0.11155 0.11203 4.73627 R9 4.64688 0.00232 0.00000 0.09999 0.10026 4.74714 R10 2.02460 0.00036 0.00000 0.00255 0.00255 2.02715 R11 2.02800 0.00047 0.00000 0.00245 0.00245 2.03045 R12 4.09731 -0.00177 0.00000 -0.14820 -0.14848 3.94884 R13 2.03171 0.00018 0.00000 0.00053 0.00053 2.03223 R14 2.60736 0.00168 0.00000 0.00519 0.00522 2.61258 R15 2.60572 0.00083 0.00000 0.01060 0.01070 2.61642 R16 2.02507 0.00080 0.00000 0.00324 0.00302 2.02810 R17 2.02015 0.00038 0.00000 0.00443 0.00470 2.02485 R18 2.02459 0.00034 0.00000 0.00262 0.00262 2.02722 R19 2.02792 0.00045 0.00000 0.00263 0.00263 2.03055 A1 2.06832 -0.00004 0.00000 0.00098 0.00060 2.06893 A2 2.07357 -0.00044 0.00000 -0.00407 -0.00428 2.06929 A3 2.12192 0.00005 0.00000 -0.01147 -0.01369 2.10822 A4 2.09555 0.00021 0.00000 -0.00365 -0.00611 2.08945 A5 2.10915 -0.00037 0.00000 -0.01694 -0.02056 2.08859 A6 1.72480 0.00145 0.00000 0.03699 0.03737 1.76217 A7 1.53696 0.00163 0.00000 0.03448 0.03529 1.57225 A8 2.03082 -0.00091 0.00000 -0.01989 -0.02249 2.00833 A9 1.69106 0.00047 0.00000 0.03098 0.03077 1.72182 A10 1.58223 0.00125 0.00000 0.05457 0.05536 1.63759 A11 2.04412 0.00114 0.00000 0.05131 0.05090 2.09503 A12 1.37433 -0.00110 0.00000 -0.05335 -0.05348 1.32086 A13 2.09290 -0.00053 0.00000 -0.01153 -0.01400 2.07891 A14 2.10016 0.00026 0.00000 -0.00756 -0.00958 2.09058 A15 1.70072 0.00098 0.00000 0.04002 0.04021 1.74093 A16 2.02754 -0.00089 0.00000 -0.02154 -0.02352 2.00402 A17 1.62897 0.00079 0.00000 0.03335 0.03345 1.66242 A18 1.71215 0.00129 0.00000 0.03445 0.03441 1.74656 A19 2.07013 -0.00034 0.00000 -0.00214 -0.00254 2.06758 A20 2.07042 -0.00013 0.00000 -0.00279 -0.00309 2.06733 A21 2.12214 0.00003 0.00000 -0.00979 -0.01178 2.11036 A22 1.74290 0.00056 0.00000 0.01984 0.01987 1.76277 A23 1.67577 0.00086 0.00000 0.04300 0.04331 1.71908 A24 2.09863 0.00010 0.00000 -0.00527 -0.00757 2.09106 A25 2.11288 -0.00017 0.00000 -0.01629 -0.02017 2.09271 A26 2.03073 -0.00089 0.00000 -0.01961 -0.02401 2.00673 A27 1.28984 -0.00077 0.00000 -0.03974 -0.03975 1.25009 A28 1.39865 -0.00147 0.00000 -0.07025 -0.07040 1.32824 A29 1.70444 0.00136 0.00000 0.04291 0.04316 1.74760 A30 1.61676 0.00128 0.00000 0.04248 0.04243 1.65918 A31 1.72246 0.00063 0.00000 0.02007 0.02005 1.74251 A32 2.08992 -0.00032 0.00000 -0.00752 -0.01040 2.07952 A33 2.10156 0.00006 0.00000 -0.00951 -0.01108 2.09047 A34 2.02829 -0.00099 0.00000 -0.02291 -0.02464 2.00365 D1 0.17133 0.00196 0.00000 0.07405 0.07403 0.24536 D2 2.97431 -0.00187 0.00000 -0.06898 -0.06824 2.90608 D3 -1.63169 0.00043 0.00000 0.01481 0.01512 -1.61657 D4 -1.20168 0.00049 0.00000 0.01086 0.01029 -1.19139 D5 3.10011 -0.00044 0.00000 -0.00529 -0.00518 3.09493 D6 -0.38009 -0.00427 0.00000 -0.14833 -0.14744 -0.52753 D7 1.29709 -0.00198 0.00000 -0.06453 -0.06409 1.23300 D8 1.72710 -0.00192 0.00000 -0.06849 -0.06892 1.65818 D9 -2.96757 0.00162 0.00000 0.05337 0.05301 -2.91456 D10 -0.21275 -0.00202 0.00000 -0.07169 -0.07110 -0.28385 D11 1.60150 0.00022 0.00000 -0.00731 -0.00699 1.59450 D12 0.38745 0.00398 0.00000 0.13235 0.13166 0.51911 D13 -3.14091 0.00035 0.00000 0.00729 0.00755 -3.13337 D14 -1.32666 0.00258 0.00000 0.07167 0.07165 -1.25501 D15 2.12648 0.00242 0.00000 0.07311 0.07242 2.19890 D16 -1.34172 -0.00108 0.00000 -0.06184 -0.06047 -1.40219 D17 0.36909 0.00000 0.00000 -0.00140 -0.00142 0.36768 D18 0.29101 -0.00039 0.00000 -0.00075 -0.00059 0.29043 D19 -0.94144 0.00049 0.00000 -0.00067 -0.00056 -0.94200 D20 -3.07362 0.00002 0.00000 -0.01150 -0.01088 -3.08450 D21 -3.07019 -0.00020 0.00000 -0.01373 -0.01332 -3.08350 D22 1.08082 -0.00067 0.00000 -0.02457 -0.02363 1.05718 D23 1.17700 0.00051 0.00000 -0.00361 -0.00340 1.17360 D24 -0.95518 0.00003 0.00000 -0.01445 -0.01372 -0.96890 D25 0.84205 -0.00075 0.00000 -0.02291 -0.02285 0.81919 D26 -0.84254 0.00077 0.00000 0.02122 0.02186 -0.82069 D27 1.01657 -0.00079 0.00000 -0.01667 -0.01705 0.99952 D28 -1.08626 -0.00088 0.00000 -0.02247 -0.02316 -1.10943 D29 -3.12868 -0.00020 0.00000 -0.00999 -0.01022 -3.13890 D30 -1.09105 -0.00054 0.00000 -0.01697 -0.01718 -1.10823 D31 3.08930 -0.00063 0.00000 -0.02278 -0.02329 3.06601 D32 1.04689 0.00006 0.00000 -0.01030 -0.01034 1.03654 D33 -3.13367 0.00004 0.00000 -0.00608 -0.00595 -3.13962 D34 1.04668 -0.00005 0.00000 -0.01189 -0.01206 1.03462 D35 -0.99574 0.00063 0.00000 0.00059 0.00089 -0.99485 D36 -1.64283 0.00043 0.00000 0.01926 0.01935 -1.62348 D37 0.15435 0.00185 0.00000 0.08184 0.08178 0.23612 D38 2.98141 -0.00187 0.00000 -0.07547 -0.07523 2.90618 D39 1.27958 -0.00189 0.00000 -0.05869 -0.05829 1.22129 D40 3.07675 -0.00047 0.00000 0.00390 0.00414 3.08089 D41 -0.37937 -0.00420 0.00000 -0.15341 -0.15287 -0.53224 D42 1.62088 -0.00054 0.00000 -0.02280 -0.02263 1.59826 D43 -2.96092 0.00170 0.00000 0.05084 0.05051 -2.91041 D44 -0.20845 -0.00219 0.00000 -0.07159 -0.07109 -0.27954 D45 -1.30149 0.00181 0.00000 0.05507 0.05494 -1.24655 D46 0.39989 0.00405 0.00000 0.12871 0.12807 0.52796 D47 -3.13082 0.00016 0.00000 0.00628 0.00648 -3.12435 D48 0.37861 -0.00002 0.00000 0.00055 0.00011 0.37872 D49 -1.45600 -0.00126 0.00000 -0.04882 -0.04908 -1.50508 D50 1.98584 0.00218 0.00000 0.10092 0.10005 2.08590 D51 2.13104 0.00170 0.00000 0.06429 0.06418 2.19523 D52 -1.31342 -0.00173 0.00000 -0.08472 -0.08278 -1.39620 Item Value Threshold Converged? Maximum Force 0.004273 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.092630 0.001800 NO RMS Displacement 0.020011 0.001200 NO Predicted change in Energy=-5.029380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171534 1.344984 0.450759 2 1 0 -2.013320 2.338195 0.831419 3 6 0 -1.068114 0.555136 0.187218 4 1 0 -0.106128 0.840768 0.568091 5 1 0 -1.195943 -0.495472 0.018248 6 6 0 -3.411859 1.027605 -0.074882 7 1 0 -3.651840 -0.001115 -0.261640 8 1 0 -4.257077 1.657168 0.134245 9 6 0 -1.993776 0.701158 -2.351672 10 1 0 -2.175513 -0.284604 -2.741227 11 6 0 -0.748108 0.980654 -1.821065 12 1 0 0.069835 0.308521 -1.997176 13 1 0 -0.465719 1.995884 -1.626923 14 6 0 -3.081289 1.513889 -2.080081 15 1 0 -2.920270 2.558885 -1.898793 16 1 0 -4.044623 1.270612 -2.489223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075361 0.000000 3 C 1.382335 2.118421 0.000000 4 H 2.129296 2.439059 1.073344 0.000000 5 H 2.127469 3.059252 1.071760 1.809851 0.000000 6 C 1.383992 2.120127 2.405216 3.372859 2.690487 7 H 2.123865 3.058087 2.680770 3.737552 2.520745 8 H 2.132400 2.446282 3.374428 4.252659 3.744042 9 C 2.880925 3.579433 2.706314 3.479615 2.772181 10 H 3.583902 4.434995 3.241495 4.062069 2.935767 11 C 2.705562 3.237182 2.077660 2.477856 2.400537 12 H 3.477122 4.057100 2.475343 2.625804 2.512078 13 H 2.765907 2.925011 2.393687 2.506328 3.073544 14 C 2.694687 3.208874 3.180051 4.039491 3.463387 15 H 2.748555 2.885363 3.434666 4.117867 3.997180 16 H 3.486760 4.036408 4.066307 5.004366 4.185863 6 7 8 9 10 6 C 0.000000 7 H 1.072723 0.000000 8 H 1.074466 1.809127 0.000000 9 C 2.702091 2.758731 3.495178 0.000000 10 H 3.218671 2.899700 4.046199 1.075411 0.000000 11 C 3.185424 3.439089 4.073545 1.382516 2.117796 12 H 4.041595 4.118109 5.008390 2.130334 2.438646 13 H 3.467872 4.000421 4.194143 2.129914 3.060342 14 C 2.089634 2.434645 2.511224 1.384549 2.119462 15 H 2.431692 3.125550 2.594877 2.124768 3.057742 16 H 2.507685 2.594937 2.660291 2.132879 2.444540 11 12 13 14 15 11 C 0.000000 12 H 1.073224 0.000000 13 H 1.071506 1.808617 0.000000 14 C 2.407314 3.374813 2.697940 0.000000 15 H 2.686101 3.743600 2.532924 1.072758 0.000000 16 H 3.376022 4.253998 3.752085 1.074520 1.808985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408612 0.016115 -0.292954 2 1 0 -1.796608 0.009983 -1.295860 3 6 0 -0.990247 1.218337 0.246012 4 1 0 -1.260264 2.139429 -0.234350 5 1 0 -0.806916 1.292259 1.299385 6 6 0 -1.027679 -1.186394 0.276516 7 1 0 -0.840912 -1.228045 1.332034 8 1 0 -1.356071 -2.111506 -0.160296 9 6 0 1.412587 -0.026117 0.289100 10 1 0 1.806344 -0.045464 1.289645 11 6 0 1.028497 1.190089 -0.244442 12 1 0 1.322092 2.101723 0.239844 13 1 0 0.839932 1.276611 -1.295671 14 6 0 0.987482 -1.216675 -0.275555 15 1 0 0.796108 -1.255697 -1.330383 16 1 0 1.284129 -2.151421 0.163584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978115 3.9318546 2.4428550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9835865504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 -0.000467 -0.002730 0.029345 Ang= -3.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618135891 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001357910 -0.002540056 0.005739955 2 1 0.000012125 0.000306088 -0.000381561 3 6 0.001574722 0.001973814 -0.007118411 4 1 0.000762054 -0.000951527 0.002080419 5 1 -0.000155219 -0.001362347 0.002886214 6 6 0.001321141 0.003063683 -0.006604524 7 1 -0.001072129 -0.000358996 0.001060346 8 1 -0.000421616 0.000044686 0.000016737 9 6 0.000460474 0.002104566 -0.005047797 10 1 -0.000140291 -0.000322204 0.000455370 11 6 -0.001008827 -0.002118545 0.008056814 12 1 0.001493465 0.000436664 -0.002353322 13 1 0.000848406 0.001483568 -0.003215659 14 6 -0.001501461 -0.002700315 0.006220877 15 1 -0.000593236 0.000689338 -0.001309702 16 1 -0.000221699 0.000251584 -0.000485755 ------------------------------------------------------------------- Cartesian Forces: Max 0.008056814 RMS 0.002681401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996833 RMS 0.000690548 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 --- -0.05047 0.00715 0.00967 0.01237 0.01332 Eigenvalues --- 0.01373 0.01467 0.01628 0.01937 0.02603 Eigenvalues --- 0.02671 0.03553 0.03903 0.04715 0.04884 Eigenvalues --- 0.04981 0.06025 0.06207 0.06472 0.06804 Eigenvalues --- 0.07016 0.07845 0.08690 0.09579 0.13665 Eigenvalues --- 0.13999 0.14205 0.16318 0.32039 0.32714 Eigenvalues --- 0.34482 0.36871 0.37351 0.38858 0.38999 Eigenvalues --- 0.39745 0.39796 0.40324 0.40510 0.43043 Eigenvalues --- 0.48728 0.53819 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D40 D10 1 -0.55285 0.38120 -0.16827 -0.15401 -0.15181 D51 D13 D15 R15 R2 1 -0.14970 -0.14831 -0.14613 0.13827 -0.13429 RFO step: Lambda0=9.245937885D-06 Lambda=-2.16950772D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01871817 RMS(Int)= 0.00073701 Iteration 2 RMS(Cart)= 0.00054181 RMS(Int)= 0.00052435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00052435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03214 0.00015 0.00000 0.00060 0.00060 2.03274 R2 2.61223 0.00201 0.00000 0.01079 0.01073 2.62297 R3 2.61537 0.00141 0.00000 0.00775 0.00780 2.62316 R4 2.02833 0.00085 0.00000 0.00382 0.00365 2.03197 R5 2.02533 0.00053 0.00000 0.00370 0.00368 2.02902 R6 3.92621 -0.00137 0.00000 -0.09264 -0.09287 3.83334 R7 4.52341 0.00024 0.00000 0.01150 0.01125 4.53467 R8 4.73627 0.00119 0.00000 0.08105 0.08136 4.81764 R9 4.74714 0.00088 0.00000 0.06418 0.06435 4.81149 R10 2.02715 0.00040 0.00000 0.00242 0.00242 2.02957 R11 2.03045 0.00036 0.00000 0.00243 0.00243 2.03288 R12 3.94884 -0.00300 0.00000 -0.12169 -0.12170 3.82714 R13 2.03223 0.00015 0.00000 0.00069 0.00069 2.03292 R14 2.61258 0.00210 0.00000 0.01067 0.01063 2.62320 R15 2.61642 0.00113 0.00000 0.00636 0.00641 2.62283 R16 2.02810 0.00098 0.00000 0.00383 0.00366 2.03176 R17 2.02485 0.00047 0.00000 0.00500 0.00520 2.03006 R18 2.02722 0.00036 0.00000 0.00236 0.00236 2.02958 R19 2.03055 0.00033 0.00000 0.00247 0.00247 2.03302 A1 2.06893 -0.00014 0.00000 -0.00394 -0.00418 2.06474 A2 2.06929 -0.00028 0.00000 -0.00440 -0.00462 2.06467 A3 2.10822 0.00018 0.00000 -0.00606 -0.00709 2.10114 A4 2.08945 0.00018 0.00000 -0.00983 -0.01101 2.07843 A5 2.08859 -0.00013 0.00000 -0.01098 -0.01251 2.07608 A6 1.76217 -0.00003 0.00000 0.01670 0.01671 1.77887 A7 1.57225 0.00011 0.00000 0.01220 0.01242 1.58468 A8 2.00833 -0.00053 0.00000 -0.02051 -0.02215 1.98617 A9 1.72182 0.00047 0.00000 0.03222 0.03229 1.75411 A10 1.63759 0.00059 0.00000 0.04065 0.04102 1.67861 A11 2.09503 0.00062 0.00000 0.03945 0.03921 2.13424 A12 1.32086 -0.00047 0.00000 -0.03936 -0.03945 1.28140 A13 2.07891 -0.00028 0.00000 -0.00509 -0.00607 2.07284 A14 2.09058 0.00018 0.00000 -0.00889 -0.00942 2.08116 A15 1.74093 0.00077 0.00000 0.03236 0.03227 1.77320 A16 2.00402 -0.00034 0.00000 -0.01580 -0.01628 1.98774 A17 1.66242 0.00023 0.00000 0.01928 0.01928 1.68170 A18 1.74656 -0.00016 0.00000 0.00837 0.00848 1.75504 A19 2.06758 -0.00021 0.00000 -0.00418 -0.00438 2.06320 A20 2.06733 -0.00018 0.00000 -0.00321 -0.00335 2.06398 A21 2.11036 0.00020 0.00000 -0.00622 -0.00716 2.10320 A22 1.76277 0.00015 0.00000 0.01288 0.01290 1.77568 A23 1.71908 0.00038 0.00000 0.03689 0.03721 1.75629 A24 2.09106 0.00002 0.00000 -0.01269 -0.01401 2.07704 A25 2.09271 -0.00007 0.00000 -0.01497 -0.01699 2.07572 A26 2.00673 -0.00050 0.00000 -0.01818 -0.02067 1.98606 A27 1.25009 -0.00041 0.00000 -0.03403 -0.03414 1.21595 A28 1.32824 -0.00057 0.00000 -0.05127 -0.05141 1.27683 A29 1.74760 0.00039 0.00000 0.02686 0.02689 1.77449 A30 1.65918 0.00042 0.00000 0.02357 0.02349 1.68267 A31 1.74251 0.00022 0.00000 0.01184 0.01197 1.75448 A32 2.07952 -0.00024 0.00000 -0.00443 -0.00542 2.07410 A33 2.09047 0.00012 0.00000 -0.01026 -0.01080 2.07967 A34 2.00365 -0.00039 0.00000 -0.01603 -0.01661 1.98704 D1 0.24536 0.00072 0.00000 0.06488 0.06469 0.31005 D2 2.90608 -0.00054 0.00000 -0.03673 -0.03634 2.86974 D3 -1.61657 0.00011 0.00000 0.01863 0.01885 -1.59773 D4 -1.19139 0.00025 0.00000 0.01547 0.01509 -1.17631 D5 3.09493 -0.00025 0.00000 0.00831 0.00816 3.10310 D6 -0.52753 -0.00150 0.00000 -0.09331 -0.09286 -0.62039 D7 1.23300 -0.00086 0.00000 -0.03795 -0.03768 1.19532 D8 1.65818 -0.00072 0.00000 -0.04110 -0.04144 1.61674 D9 -2.91456 0.00049 0.00000 0.03548 0.03533 -2.87923 D10 -0.28385 -0.00055 0.00000 -0.03343 -0.03322 -0.31707 D11 1.59450 -0.00017 0.00000 -0.00535 -0.00530 1.58920 D12 0.51911 0.00143 0.00000 0.09199 0.09178 0.61089 D13 -3.13337 0.00039 0.00000 0.02308 0.02323 -3.11014 D14 -1.25501 0.00077 0.00000 0.05116 0.05115 -1.20386 D15 2.19890 0.00040 0.00000 0.04164 0.04121 2.24012 D16 -1.40219 -0.00062 0.00000 -0.05276 -0.05193 -1.45412 D17 0.36768 0.00011 0.00000 -0.00019 -0.00026 0.36742 D18 0.29043 -0.00015 0.00000 0.00155 0.00177 0.29220 D19 -0.94200 0.00028 0.00000 -0.00985 -0.00976 -0.95176 D20 -3.08450 0.00009 0.00000 -0.01234 -0.01193 -3.09643 D21 -3.08350 -0.00005 0.00000 -0.01506 -0.01477 -3.09828 D22 1.05718 -0.00024 0.00000 -0.01755 -0.01695 1.04023 D23 1.17360 0.00030 0.00000 -0.00711 -0.00716 1.16644 D24 -0.96890 0.00011 0.00000 -0.00960 -0.00934 -0.97824 D25 0.81919 -0.00050 0.00000 -0.01691 -0.01697 0.80223 D26 -0.82069 0.00048 0.00000 0.01867 0.01896 -0.80172 D27 0.99952 -0.00056 0.00000 -0.02684 -0.02688 0.97263 D28 -1.10943 -0.00050 0.00000 -0.03404 -0.03419 -1.14362 D29 -3.13890 -0.00024 0.00000 -0.02528 -0.02523 3.11906 D30 -1.10823 -0.00049 0.00000 -0.03324 -0.03343 -1.14166 D31 3.06601 -0.00043 0.00000 -0.04044 -0.04074 3.02527 D32 1.03654 -0.00017 0.00000 -0.03168 -0.03178 1.00477 D33 -3.13962 -0.00016 0.00000 -0.02321 -0.02315 3.12042 D34 1.03462 -0.00011 0.00000 -0.03040 -0.03045 1.00417 D35 -0.99485 0.00016 0.00000 -0.02164 -0.02149 -1.01634 D36 -1.62348 0.00034 0.00000 0.02463 0.02468 -1.59880 D37 0.23612 0.00091 0.00000 0.07302 0.07281 0.30893 D38 2.90618 -0.00057 0.00000 -0.04130 -0.04102 2.86516 D39 1.22129 -0.00045 0.00000 -0.02786 -0.02773 1.19356 D40 3.08089 0.00012 0.00000 0.02053 0.02040 3.10129 D41 -0.53224 -0.00135 0.00000 -0.09379 -0.09343 -0.62567 D42 1.59826 -0.00013 0.00000 -0.01062 -0.01054 1.58772 D43 -2.91041 0.00054 0.00000 0.03223 0.03210 -2.87832 D44 -0.27954 -0.00069 0.00000 -0.03880 -0.03858 -0.31811 D45 -1.24655 0.00066 0.00000 0.04202 0.04207 -1.20448 D46 0.52796 0.00132 0.00000 0.08488 0.08470 0.61266 D47 -3.12435 0.00010 0.00000 0.01384 0.01403 -3.11032 D48 0.37872 0.00004 0.00000 0.00139 0.00124 0.37996 D49 -1.50508 -0.00040 0.00000 -0.03375 -0.03345 -1.53853 D50 2.08590 0.00091 0.00000 0.07445 0.07397 2.15987 D51 2.19523 0.00066 0.00000 0.04484 0.04454 2.23977 D52 -1.39620 -0.00062 0.00000 -0.06284 -0.06196 -1.45817 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.054823 0.001800 NO RMS Displacement 0.018683 0.001200 NO Predicted change in Energy=-1.232461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170174 1.335586 0.455865 2 1 0 -2.004325 2.327158 0.838440 3 6 0 -1.064178 0.549935 0.162427 4 1 0 -0.109115 0.815322 0.579122 5 1 0 -1.198682 -0.506475 0.025462 6 6 0 -3.406631 1.044526 -0.103893 7 1 0 -3.672576 0.016275 -0.263436 8 1 0 -4.245011 1.682742 0.112996 9 6 0 -1.989090 0.705751 -2.349114 10 1 0 -2.163675 -0.284347 -2.731891 11 6 0 -0.748065 0.985130 -1.793476 12 1 0 0.078983 0.333310 -2.010494 13 1 0 -0.464294 2.010475 -1.644572 14 6 0 -3.088755 1.498668 -2.051785 15 1 0 -2.943263 2.552869 -1.906922 16 1 0 -4.046423 1.245343 -2.471432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075679 0.000000 3 C 1.388014 2.121177 0.000000 4 H 2.129280 2.438179 1.075272 0.000000 5 H 2.126554 3.056054 1.073710 1.800235 0.000000 6 C 1.388118 2.121227 2.408866 3.375302 2.701365 7 H 2.124897 3.055712 2.696274 3.747885 2.544972 8 H 2.131437 2.441765 3.376891 4.251509 3.752392 9 C 2.880520 3.576268 2.680967 3.481506 2.780800 10 H 3.575754 4.426355 3.206556 4.048864 2.929769 11 C 2.684167 3.210329 2.028517 2.462989 2.395094 12 H 3.485139 4.053644 2.464819 2.640801 2.546131 13 H 2.788788 2.938933 2.399642 2.549383 3.108597 14 C 2.675575 3.196215 3.146704 4.033224 3.450787 15 H 2.768069 2.910251 3.438737 4.151130 4.017120 16 H 3.478149 4.036798 4.039133 4.999319 4.172885 6 7 8 9 10 6 C 0.000000 7 H 1.074002 0.000000 8 H 1.075752 1.801803 0.000000 9 C 2.676791 2.767591 3.479322 0.000000 10 H 3.196438 2.908682 4.036680 1.075775 0.000000 11 C 3.150586 3.439836 4.043505 1.388139 2.120412 12 H 4.036144 4.150533 5.002710 2.128451 2.435452 13 H 3.458915 4.022120 4.182137 2.126897 3.055547 14 C 2.025234 2.395106 2.461116 1.387943 2.120722 15 H 2.395980 3.109221 2.555727 2.125518 3.055835 16 H 2.460671 2.554529 2.628693 2.130431 2.439781 11 12 13 14 15 11 C 0.000000 12 H 1.075162 0.000000 13 H 1.074259 1.800537 0.000000 14 C 2.410244 3.375549 2.704730 0.000000 15 H 2.699921 3.751152 2.551138 1.074008 0.000000 16 H 3.377351 4.250087 3.755099 1.075827 1.801460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413039 0.022426 -0.280308 2 1 0 -1.804771 0.025038 -1.282118 3 6 0 -0.960358 1.221547 0.252393 4 1 0 -1.265156 2.145262 -0.205930 5 1 0 -0.806263 1.294031 1.312512 6 6 0 -1.000037 -1.186974 0.261590 7 1 0 -0.840611 -1.250692 1.321780 8 1 0 -1.339087 -2.105547 -0.183955 9 6 0 1.412144 -0.026686 0.279444 10 1 0 1.802956 -0.038101 1.281656 11 6 0 1.004175 1.189058 -0.252024 12 1 0 1.342408 2.099463 0.209208 13 1 0 0.857583 1.269318 -1.313203 14 6 0 0.956142 -1.220688 -0.261670 15 1 0 0.795634 -1.281054 -1.321899 16 1 0 1.263152 -2.149819 0.185394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977467 4.0207088 2.4698220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7272250756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000041 -0.002179 0.001156 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619298166 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256443 0.000027276 0.000468093 2 1 0.000016986 0.000079606 -0.000015689 3 6 0.000764637 -0.000006691 -0.000418545 4 1 0.000447968 0.000191068 0.000170987 5 1 -0.000177046 -0.000320974 -0.000062758 6 6 -0.000577113 0.000089058 -0.001054998 7 1 -0.000303553 -0.000090016 0.000116431 8 1 0.000038872 0.000183511 0.000034238 9 6 0.000436466 -0.000400213 -0.000546556 10 1 -0.000096367 -0.000057026 0.000037921 11 6 0.000098925 0.000404084 0.000337499 12 1 0.000466575 -0.000427406 0.000056821 13 1 -0.000183929 -0.000026255 0.000359720 14 6 -0.001059939 0.000321470 0.000605588 15 1 -0.000089101 0.000178210 -0.000085834 16 1 -0.000039823 -0.000145701 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059939 RMS 0.000360630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090123 RMS 0.000218565 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 --- -0.05006 0.00716 0.00962 0.01198 0.01353 Eigenvalues --- 0.01395 0.01556 0.01651 0.01912 0.02596 Eigenvalues --- 0.02653 0.03522 0.03874 0.04668 0.04822 Eigenvalues --- 0.04911 0.05992 0.06188 0.06356 0.06698 Eigenvalues --- 0.06867 0.07788 0.08619 0.09410 0.13492 Eigenvalues --- 0.13704 0.13919 0.16108 0.31901 0.32608 Eigenvalues --- 0.34374 0.36707 0.37239 0.38838 0.38997 Eigenvalues --- 0.39744 0.39795 0.40323 0.40510 0.42986 Eigenvalues --- 0.48711 0.53877 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D10 D40 1 -0.55901 0.38095 -0.16557 -0.15066 -0.15048 D13 D51 D15 R15 R2 1 -0.14645 -0.14535 -0.14185 0.13836 -0.13435 RFO step: Lambda0=2.165821922D-06 Lambda=-4.36216224D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528950 RMS(Int)= 0.00002146 Iteration 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00007 0.00000 0.00030 0.00030 2.03304 R2 2.62297 0.00069 0.00000 0.00227 0.00226 2.62522 R3 2.62316 0.00103 0.00000 0.00182 0.00182 2.62499 R4 2.03197 0.00044 0.00000 0.00156 0.00156 2.03353 R5 2.02902 0.00033 0.00000 0.00109 0.00109 2.03011 R6 3.83334 -0.00017 0.00000 -0.01379 -0.01380 3.81955 R7 4.53467 -0.00023 0.00000 -0.01154 -0.01154 4.52313 R8 4.81764 0.00002 0.00000 -0.00470 -0.00469 4.81294 R9 4.81149 0.00001 0.00000 -0.00060 -0.00059 4.81090 R10 2.02957 0.00014 0.00000 0.00037 0.00037 2.02994 R11 2.03288 0.00009 0.00000 0.00037 0.00037 2.03325 R12 3.82714 -0.00044 0.00000 -0.00944 -0.00945 3.81769 R13 2.03292 0.00005 0.00000 0.00014 0.00014 2.03306 R14 2.62320 0.00083 0.00000 0.00243 0.00242 2.62563 R15 2.62283 0.00109 0.00000 0.00226 0.00226 2.62509 R16 2.03176 0.00057 0.00000 0.00161 0.00160 2.03337 R17 2.03006 0.00010 0.00000 0.00019 0.00018 2.03024 R18 2.02958 0.00015 0.00000 0.00040 0.00040 2.02998 R19 2.03302 0.00007 0.00000 0.00031 0.00031 2.03333 A1 2.06474 -0.00013 0.00000 -0.00156 -0.00156 2.06318 A2 2.06467 -0.00013 0.00000 -0.00182 -0.00182 2.06285 A3 2.10114 0.00025 0.00000 0.00173 0.00172 2.10286 A4 2.07843 0.00004 0.00000 -0.00095 -0.00094 2.07749 A5 2.07608 -0.00004 0.00000 -0.00226 -0.00226 2.07382 A6 1.77887 -0.00016 0.00000 -0.00052 -0.00053 1.77834 A7 1.58468 -0.00016 0.00000 -0.00333 -0.00334 1.58134 A8 1.98617 0.00004 0.00000 -0.00023 -0.00025 1.98592 A9 1.75411 0.00008 0.00000 0.00173 0.00173 1.75584 A10 1.67861 0.00002 0.00000 0.00519 0.00519 1.68381 A11 2.13424 0.00007 0.00000 0.00694 0.00693 2.14117 A12 1.28140 -0.00002 0.00000 -0.00653 -0.00653 1.27488 A13 2.07284 -0.00003 0.00000 0.00167 0.00167 2.07451 A14 2.08116 0.00001 0.00000 -0.00443 -0.00444 2.07672 A15 1.77320 0.00004 0.00000 0.00354 0.00353 1.77672 A16 1.98774 -0.00003 0.00000 -0.00095 -0.00096 1.98678 A17 1.68170 0.00011 0.00000 0.00164 0.00163 1.68333 A18 1.75504 -0.00007 0.00000 0.00160 0.00162 1.75666 A19 2.06320 0.00004 0.00000 -0.00033 -0.00033 2.06287 A20 2.06398 -0.00007 0.00000 -0.00120 -0.00120 2.06278 A21 2.10320 0.00002 0.00000 -0.00004 -0.00005 2.10315 A22 1.77568 0.00009 0.00000 0.00162 0.00161 1.77729 A23 1.75629 -0.00010 0.00000 -0.00121 -0.00121 1.75508 A24 2.07704 0.00003 0.00000 -0.00027 -0.00026 2.07678 A25 2.07572 -0.00005 0.00000 -0.00126 -0.00125 2.07447 A26 1.98606 0.00007 0.00000 0.00105 0.00104 1.98710 A27 1.21595 0.00000 0.00000 -0.00122 -0.00123 1.21472 A28 1.27683 0.00010 0.00000 -0.00221 -0.00222 1.27461 A29 1.77449 -0.00006 0.00000 0.00243 0.00242 1.77691 A30 1.68267 0.00006 0.00000 0.00073 0.00073 1.68340 A31 1.75448 0.00000 0.00000 0.00111 0.00113 1.75561 A32 2.07410 -0.00010 0.00000 0.00065 0.00065 2.07475 A33 2.07967 0.00010 0.00000 -0.00259 -0.00260 2.07708 A34 1.98704 -0.00001 0.00000 -0.00042 -0.00042 1.98662 D1 0.31005 -0.00003 0.00000 0.00579 0.00578 0.31583 D2 2.86974 0.00006 0.00000 -0.00066 -0.00065 2.86909 D3 -1.59773 -0.00004 0.00000 0.00442 0.00443 -1.59330 D4 -1.17631 0.00002 0.00000 0.00447 0.00447 -1.17184 D5 3.10310 -0.00008 0.00000 0.00015 0.00015 3.10325 D6 -0.62039 0.00000 0.00000 -0.00629 -0.00629 -0.62668 D7 1.19532 -0.00009 0.00000 -0.00121 -0.00121 1.19411 D8 1.61674 -0.00004 0.00000 -0.00117 -0.00117 1.61557 D9 -2.87923 0.00007 0.00000 0.00628 0.00628 -2.87295 D10 -0.31707 -0.00003 0.00000 -0.00091 -0.00090 -0.31798 D11 1.58920 -0.00007 0.00000 0.00156 0.00156 1.59077 D12 0.61089 0.00012 0.00000 0.01186 0.01187 0.62276 D13 -3.11014 0.00003 0.00000 0.00467 0.00468 -3.10545 D14 -1.20386 -0.00002 0.00000 0.00714 0.00715 -1.19671 D15 2.24012 -0.00006 0.00000 0.00458 0.00457 2.24469 D16 -1.45412 0.00001 0.00000 -0.00172 -0.00172 -1.45584 D17 0.36742 0.00012 0.00000 0.00266 0.00267 0.37009 D18 0.29220 0.00014 0.00000 0.00559 0.00561 0.29781 D19 -0.95176 0.00008 0.00000 -0.00495 -0.00495 -0.95671 D20 -3.09643 0.00005 0.00000 -0.00479 -0.00479 -3.10122 D21 -3.09828 0.00006 0.00000 -0.00438 -0.00437 -3.10265 D22 1.04023 0.00004 0.00000 -0.00422 -0.00422 1.03602 D23 1.16644 0.00000 0.00000 -0.00584 -0.00583 1.16060 D24 -0.97824 -0.00002 0.00000 -0.00568 -0.00567 -0.98391 D25 0.80223 -0.00004 0.00000 0.00257 0.00256 0.80479 D26 -0.80172 0.00001 0.00000 -0.00249 -0.00247 -0.80420 D27 0.97263 -0.00019 0.00000 -0.00955 -0.00954 0.96309 D28 -1.14362 -0.00010 0.00000 -0.01108 -0.01108 -1.15470 D29 3.11906 -0.00011 0.00000 -0.01107 -0.01107 3.10799 D30 -1.14166 -0.00021 0.00000 -0.01271 -0.01271 -1.15437 D31 3.02527 -0.00011 0.00000 -0.01425 -0.01425 3.01103 D32 1.00477 -0.00012 0.00000 -0.01424 -0.01424 0.99053 D33 3.12042 -0.00019 0.00000 -0.01249 -0.01249 3.10793 D34 1.00417 -0.00009 0.00000 -0.01403 -0.01402 0.99015 D35 -1.01634 -0.00010 0.00000 -0.01402 -0.01402 -1.03035 D36 -1.59880 0.00007 0.00000 0.00571 0.00572 -1.59308 D37 0.30893 0.00002 0.00000 0.00520 0.00520 0.31413 D38 2.86516 0.00012 0.00000 0.00466 0.00466 2.86982 D39 1.19356 0.00003 0.00000 0.00046 0.00046 1.19403 D40 3.10129 -0.00002 0.00000 -0.00005 -0.00006 3.10124 D41 -0.62567 0.00009 0.00000 -0.00059 -0.00059 -0.62626 D42 1.58772 0.00003 0.00000 0.00211 0.00212 1.58984 D43 -2.87832 0.00003 0.00000 0.00472 0.00472 -2.87360 D44 -0.31811 0.00002 0.00000 0.00021 0.00022 -0.31790 D45 -1.20448 0.00005 0.00000 0.00719 0.00720 -1.19729 D46 0.61266 0.00005 0.00000 0.00980 0.00980 0.62246 D47 -3.11032 0.00004 0.00000 0.00529 0.00530 -3.10502 D48 0.37996 0.00007 0.00000 0.00175 0.00174 0.38170 D49 -1.53853 0.00001 0.00000 0.00069 0.00069 -1.53784 D50 2.15987 -0.00005 0.00000 0.00192 0.00191 2.16178 D51 2.23977 0.00011 0.00000 0.00394 0.00393 2.24370 D52 -1.45817 0.00019 0.00000 0.00305 0.00305 -1.45512 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.019502 0.001800 NO RMS Displacement 0.005286 0.001200 NO Predicted change in Energy=-2.080035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168240 1.333181 0.454744 2 1 0 -1.999471 2.324474 0.837213 3 6 0 -1.062253 0.546654 0.157981 4 1 0 -0.106794 0.809535 0.577484 5 1 0 -1.199747 -0.510075 0.021933 6 6 0 -3.406565 1.048311 -0.106461 7 1 0 -3.681609 0.021600 -0.261768 8 1 0 -4.239415 1.693062 0.113365 9 6 0 -1.987627 0.706398 -2.349114 10 1 0 -2.159499 -0.284524 -2.731191 11 6 0 -0.747627 0.988119 -1.789180 12 1 0 0.082493 0.339035 -2.006875 13 1 0 -0.468449 2.014358 -1.637083 14 6 0 -3.091438 1.495433 -2.051231 15 1 0 -2.951720 2.551284 -1.911228 16 1 0 -4.047315 1.235425 -2.471293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389209 2.121410 0.000000 4 H 2.130454 2.438181 1.076100 0.000000 5 H 2.126711 3.055963 1.074286 1.801264 0.000000 6 C 1.389082 2.121091 2.411927 3.378355 2.704645 7 H 2.126950 3.056235 2.704237 3.755594 2.553978 8 H 2.129746 2.437209 3.377958 4.251422 3.755231 9 C 2.878732 3.573652 2.677193 3.480395 2.778926 10 H 3.573126 4.423346 3.200331 4.044489 2.924327 11 C 2.678135 3.201703 2.021216 2.458385 2.393560 12 H 3.480473 4.045415 2.457671 2.633649 2.545818 13 H 2.780114 2.926148 2.393535 2.546899 3.108037 14 C 2.675543 3.197314 3.146171 4.035926 3.449430 15 H 2.774065 2.917559 3.445323 4.161848 4.022243 16 H 3.478818 4.040533 4.037088 5.000413 4.167924 6 7 8 9 10 6 C 0.000000 7 H 1.074200 0.000000 8 H 1.075949 1.801571 0.000000 9 C 2.675777 2.774083 3.479635 0.000000 10 H 3.197003 2.916947 4.040841 1.075849 0.000000 11 C 3.147240 3.446070 4.038466 1.389422 2.121412 12 H 4.035861 4.161085 5.000770 2.130137 2.437210 13 H 3.450880 4.023303 4.169830 2.127358 3.056401 14 C 2.020236 2.392209 2.458126 1.389139 2.121109 15 H 2.392278 3.106889 2.548270 2.127163 3.056430 16 H 2.457235 2.547374 2.631880 2.130049 2.437548 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074356 1.801940 0.000000 14 C 2.412362 3.378323 2.705712 0.000000 15 H 2.704886 3.756280 2.555402 1.074218 0.000000 16 H 3.378517 4.251413 3.756451 1.075991 1.801524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412287 0.005524 -0.278070 2 1 0 -1.803861 0.005734 -1.280116 3 6 0 -0.972132 1.210398 0.255264 4 1 0 -1.291996 2.131169 -0.200650 5 1 0 -0.819954 1.282267 1.316286 6 6 0 -0.982031 -1.201507 0.258126 7 1 0 -0.826733 -1.271701 1.318721 8 1 0 -1.311454 -2.120204 -0.194800 9 6 0 1.412194 -0.006906 0.278031 10 1 0 1.803026 -0.010163 1.280373 11 6 0 0.983481 1.202266 -0.255449 12 1 0 1.310618 2.119459 0.202304 13 1 0 0.831839 1.276210 -1.316476 14 6 0 0.971090 -1.210063 -0.258206 15 1 0 0.815253 -1.279137 -1.318813 16 1 0 1.291376 -2.131904 0.194985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911335 4.0333594 2.4718740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7617345567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000055 -0.000309 -0.006607 Ang= 0.76 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320864 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222935 0.000054478 0.000084455 2 1 0.000004453 0.000002069 0.000016856 3 6 0.000089309 -0.000099205 0.000141504 4 1 -0.000072025 0.000057946 -0.000069206 5 1 0.000042463 0.000020156 -0.000146635 6 6 -0.000084155 0.000016026 0.000008758 7 1 -0.000055312 -0.000016767 0.000029667 8 1 -0.000050033 0.000036788 -0.000120638 9 6 0.000271198 -0.000005824 -0.000007457 10 1 0.000004589 0.000008518 -0.000021784 11 6 -0.000232233 -0.000056033 0.000011349 12 1 0.000016604 0.000065198 -0.000000303 13 1 0.000003058 -0.000109317 0.000075769 14 6 -0.000132453 0.000016291 0.000004292 15 1 -0.000009516 0.000021114 -0.000054328 16 1 -0.000018883 -0.000011437 0.000047701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271198 RMS 0.000084503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211162 RMS 0.000041754 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 --- -0.04983 0.00642 0.00936 0.01092 0.01352 Eigenvalues --- 0.01398 0.01580 0.01651 0.01952 0.02598 Eigenvalues --- 0.02651 0.03524 0.03876 0.04663 0.04817 Eigenvalues --- 0.04907 0.05990 0.06185 0.06346 0.06689 Eigenvalues --- 0.06859 0.07784 0.08611 0.09395 0.13473 Eigenvalues --- 0.13683 0.13893 0.16094 0.31868 0.32597 Eigenvalues --- 0.34376 0.36690 0.37232 0.38836 0.38997 Eigenvalues --- 0.39744 0.39795 0.40323 0.40509 0.42977 Eigenvalues --- 0.48709 0.53839 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D10 D40 1 -0.56340 0.37758 -0.16471 -0.15220 -0.15111 D13 D51 D15 R15 R2 1 -0.14636 -0.14440 -0.13952 0.13842 -0.13432 RFO step: Lambda0=6.297907588D-08 Lambda=-3.90076614D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205152 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62522 0.00004 0.00000 0.00031 0.00031 2.62554 R3 2.62499 0.00021 0.00000 0.00045 0.00045 2.62543 R4 2.03353 -0.00007 0.00000 -0.00020 -0.00020 2.03334 R5 2.03011 0.00002 0.00000 0.00000 0.00000 2.03010 R6 3.81955 0.00003 0.00000 -0.00197 -0.00198 3.81757 R7 4.52313 -0.00004 0.00000 -0.00265 -0.00265 4.52047 R8 4.81294 -0.00005 0.00000 -0.00299 -0.00299 4.80996 R9 4.81090 -0.00004 0.00000 -0.00082 -0.00082 4.81008 R10 2.02994 0.00003 0.00000 0.00012 0.00012 2.03006 R11 2.03325 0.00004 0.00000 0.00011 0.00011 2.03336 R12 3.81769 -0.00001 0.00000 -0.00137 -0.00137 3.81632 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62563 -0.00011 0.00000 -0.00026 -0.00026 2.62537 R15 2.62509 0.00013 0.00000 0.00030 0.00030 2.62539 R16 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R17 2.03024 -0.00005 0.00000 -0.00018 -0.00018 2.03006 R18 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R19 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06318 -0.00001 0.00000 -0.00036 -0.00036 2.06282 A2 2.06285 0.00002 0.00000 0.00012 0.00012 2.06298 A3 2.10286 -0.00002 0.00000 0.00000 0.00000 2.10285 A4 2.07749 -0.00006 0.00000 -0.00057 -0.00057 2.07692 A5 2.07382 0.00008 0.00000 0.00165 0.00165 2.07547 A6 1.77834 -0.00003 0.00000 -0.00067 -0.00067 1.77767 A7 1.58134 -0.00005 0.00000 -0.00177 -0.00177 1.57957 A8 1.98592 0.00002 0.00000 0.00044 0.00044 1.98636 A9 1.75584 0.00001 0.00000 -0.00070 -0.00070 1.75514 A10 1.68381 -0.00004 0.00000 -0.00130 -0.00130 1.68251 A11 2.14117 -0.00005 0.00000 -0.00092 -0.00092 2.14025 A12 1.27488 0.00002 0.00000 0.00028 0.00027 1.27515 A13 2.07451 -0.00002 0.00000 -0.00002 -0.00002 2.07449 A14 2.07672 0.00008 0.00000 0.00066 0.00066 2.07739 A15 1.77672 0.00000 0.00000 0.00105 0.00104 1.77777 A16 1.98678 -0.00002 0.00000 -0.00039 -0.00039 1.98639 A17 1.68333 0.00002 0.00000 0.00037 0.00037 1.68370 A18 1.75666 -0.00008 0.00000 -0.00195 -0.00195 1.75471 A19 2.06287 -0.00002 0.00000 -0.00003 -0.00002 2.06284 A20 2.06278 0.00001 0.00000 0.00016 0.00016 2.06295 A21 2.10315 0.00001 0.00000 -0.00034 -0.00034 2.10280 A22 1.77729 0.00004 0.00000 0.00047 0.00047 1.77776 A23 1.75508 0.00000 0.00000 0.00098 0.00098 1.75605 A24 2.07678 -0.00001 0.00000 0.00008 0.00008 2.07686 A25 2.07447 0.00002 0.00000 0.00029 0.00029 2.07475 A26 1.98710 -0.00003 0.00000 -0.00095 -0.00095 1.98615 A27 1.21472 0.00000 0.00000 -0.00160 -0.00160 1.21312 A28 1.27461 0.00003 0.00000 -0.00016 -0.00016 1.27446 A29 1.77691 0.00001 0.00000 0.00117 0.00117 1.77808 A30 1.68340 0.00001 0.00000 0.00055 0.00055 1.68394 A31 1.75561 -0.00002 0.00000 -0.00053 -0.00053 1.75508 A32 2.07475 -0.00003 0.00000 -0.00053 -0.00053 2.07422 A33 2.07708 0.00004 0.00000 -0.00009 -0.00009 2.07699 A34 1.98662 -0.00001 0.00000 -0.00007 -0.00007 1.98655 D1 0.31583 -0.00002 0.00000 -0.00025 -0.00025 0.31558 D2 2.86909 0.00005 0.00000 0.00267 0.00267 2.87176 D3 -1.59330 0.00001 0.00000 0.00129 0.00129 -1.59201 D4 -1.17184 0.00000 0.00000 0.00102 0.00102 -1.17082 D5 3.10325 -0.00004 0.00000 -0.00097 -0.00097 3.10227 D6 -0.62668 0.00003 0.00000 0.00195 0.00195 -0.62473 D7 1.19411 -0.00001 0.00000 0.00056 0.00056 1.19468 D8 1.61557 -0.00002 0.00000 0.00030 0.00030 1.61587 D9 -2.87295 0.00001 0.00000 0.00216 0.00216 -2.87079 D10 -0.31798 0.00006 0.00000 0.00249 0.00249 -0.31549 D11 1.59077 -0.00001 0.00000 0.00108 0.00108 1.59184 D12 0.62276 0.00003 0.00000 0.00298 0.00298 0.62573 D13 -3.10545 0.00008 0.00000 0.00330 0.00330 -3.10215 D14 -1.19671 0.00002 0.00000 0.00189 0.00190 -1.19482 D15 2.24469 -0.00004 0.00000 -0.00055 -0.00055 2.24414 D16 -1.45584 0.00000 0.00000 0.00187 0.00187 -1.45397 D17 0.37009 0.00000 0.00000 0.00056 0.00056 0.37065 D18 0.29781 0.00000 0.00000 0.00132 0.00132 0.29913 D19 -0.95671 -0.00007 0.00000 -0.00287 -0.00287 -0.95958 D20 -3.10122 -0.00007 0.00000 -0.00349 -0.00349 -3.10471 D21 -3.10265 0.00000 0.00000 -0.00175 -0.00175 -3.10440 D22 1.03602 0.00000 0.00000 -0.00237 -0.00237 1.03365 D23 1.16060 -0.00001 0.00000 -0.00172 -0.00172 1.15888 D24 -0.98391 -0.00001 0.00000 -0.00233 -0.00233 -0.98625 D25 0.80479 -0.00001 0.00000 0.00135 0.00135 0.80613 D26 -0.80420 -0.00002 0.00000 -0.00175 -0.00175 -0.80594 D27 0.96309 -0.00007 0.00000 -0.00329 -0.00329 0.95980 D28 -1.15470 -0.00004 0.00000 -0.00321 -0.00321 -1.15791 D29 3.10799 -0.00003 0.00000 -0.00317 -0.00317 3.10482 D30 -1.15437 -0.00005 0.00000 -0.00366 -0.00366 -1.15803 D31 3.01103 -0.00002 0.00000 -0.00358 -0.00358 3.00745 D32 0.99053 -0.00001 0.00000 -0.00353 -0.00353 0.98699 D33 3.10793 -0.00001 0.00000 -0.00292 -0.00292 3.10501 D34 0.99015 0.00002 0.00000 -0.00284 -0.00284 0.98730 D35 -1.03035 0.00003 0.00000 -0.00280 -0.00280 -1.03315 D36 -1.59308 0.00001 0.00000 0.00098 0.00098 -1.59210 D37 0.31413 0.00004 0.00000 0.00251 0.00251 0.31664 D38 2.86982 0.00000 0.00000 0.00114 0.00114 2.87095 D39 1.19403 0.00002 0.00000 0.00036 0.00036 1.19439 D40 3.10124 0.00004 0.00000 0.00190 0.00190 3.10313 D41 -0.62626 0.00001 0.00000 0.00052 0.00052 -0.62574 D42 1.58984 0.00003 0.00000 0.00198 0.00199 1.59182 D43 -2.87360 0.00004 0.00000 0.00318 0.00318 -2.87042 D44 -0.31790 0.00003 0.00000 0.00190 0.00190 -0.31600 D45 -1.19729 0.00003 0.00000 0.00264 0.00264 -1.19465 D46 0.62246 0.00004 0.00000 0.00383 0.00383 0.62629 D47 -3.10502 0.00003 0.00000 0.00255 0.00255 -3.10247 D48 0.38170 0.00001 0.00000 0.00099 0.00099 0.38269 D49 -1.53784 -0.00004 0.00000 -0.00026 -0.00026 -1.53809 D50 2.16178 -0.00002 0.00000 0.00068 0.00068 2.16245 D51 2.24370 0.00002 0.00000 0.00101 0.00101 2.24471 D52 -1.45512 0.00000 0.00000 0.00000 0.00000 -1.45511 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007410 0.001800 NO RMS Displacement 0.002051 0.001200 NO Predicted change in Energy=-1.918479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167579 1.332859 0.455170 2 1 0 -1.997118 2.323848 0.837703 3 6 0 -1.062499 0.545040 0.157689 4 1 0 -0.106838 0.807362 0.576813 5 1 0 -1.199918 -0.511324 0.018772 6 6 0 -3.406526 1.049943 -0.106234 7 1 0 -3.684036 0.023556 -0.259721 8 1 0 -4.238282 1.696983 0.111278 9 6 0 -1.987045 0.706220 -2.349076 10 1 0 -2.157454 -0.284733 -2.731728 11 6 0 -0.748028 0.989002 -1.787844 12 1 0 0.083585 0.342283 -2.006803 13 1 0 -0.470285 2.015266 -1.633962 14 6 0 -3.092007 1.493877 -2.051078 15 1 0 -2.953493 2.550233 -1.913497 16 1 0 -4.047755 1.231853 -2.470185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389373 2.121342 0.000000 4 H 2.130165 2.437407 1.075995 0.000000 5 H 2.127869 3.056858 1.074284 1.801435 0.000000 6 C 1.389318 2.121387 2.412271 3.378364 2.705976 7 H 2.127201 3.056366 2.705297 3.756393 2.556266 8 H 2.130413 2.437923 3.378569 4.251703 3.757238 9 C 2.879074 3.573847 2.676684 3.479402 2.776452 10 H 3.573937 4.423939 3.199402 4.042789 2.921210 11 C 2.676654 3.199303 2.020171 2.456770 2.391452 12 H 3.479985 4.043160 2.457568 2.632039 2.545383 13 H 2.776862 2.921570 2.392132 2.545320 3.106051 14 C 2.676149 3.198858 3.146084 4.035883 3.447479 15 H 2.776733 2.921473 3.447676 4.164456 4.022663 16 H 3.478931 4.042238 4.035986 4.999522 4.164582 6 7 8 9 10 6 C 0.000000 7 H 1.074263 0.000000 8 H 1.076006 1.801441 0.000000 9 C 2.676456 2.776907 3.478940 0.000000 10 H 3.199181 2.921697 4.042243 1.075848 0.000000 11 C 3.146290 3.447809 4.036060 1.389284 2.121272 12 H 4.036561 4.165195 5.000002 2.130049 2.437400 13 H 3.447798 4.022890 4.164729 2.127334 3.056407 14 C 2.019509 2.391924 2.455806 1.389297 2.121350 15 H 2.392135 3.106890 2.545277 2.127001 3.056176 16 H 2.456120 2.545275 2.629942 2.130137 2.437555 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074262 1.801293 0.000000 14 C 2.412142 3.378241 2.705413 0.000000 15 H 2.705053 3.756008 2.555514 1.074245 0.000000 16 H 3.378278 4.251356 3.756500 1.075993 1.801509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412514 0.002000 -0.277643 2 1 0 -1.804224 0.002637 -1.279646 3 6 0 -0.975140 1.207551 0.256875 4 1 0 -1.297439 2.127583 -0.198569 5 1 0 -0.820048 1.279682 1.317455 6 6 0 -0.978465 -1.204718 0.256810 7 1 0 -0.824762 -1.276580 1.317589 8 1 0 -1.302933 -2.124116 -0.198400 9 6 0 1.412511 -0.002130 0.277588 10 1 0 1.804343 -0.002738 1.279545 11 6 0 0.978644 1.204664 -0.256749 12 1 0 1.304525 2.123697 0.198168 13 1 0 0.824577 1.276823 -1.317455 14 6 0 0.974641 -1.207474 -0.256792 15 1 0 0.820994 -1.278689 -1.317605 16 1 0 1.296904 -2.127653 0.198379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910332 4.0347816 2.4721732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7729695321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000031 -0.000127 -0.001487 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322167 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133864 -0.000129621 -0.000032497 2 1 0.000001533 -0.000009267 0.000004456 3 6 -0.000018197 0.000060196 0.000051523 4 1 0.000002476 -0.000006026 0.000009474 5 1 -0.000065654 0.000045993 0.000071634 6 6 -0.000050315 0.000014181 -0.000085107 7 1 -0.000004769 0.000011873 -0.000011092 8 1 0.000021708 -0.000008548 0.000062794 9 6 0.000087253 -0.000044605 0.000083619 10 1 -0.000000261 0.000001210 -0.000007108 11 6 0.000022832 0.000063264 -0.000202556 12 1 0.000002180 -0.000035670 0.000060774 13 1 -0.000027946 -0.000004233 0.000014578 14 6 -0.000060624 0.000015485 -0.000036033 15 1 -0.000041913 0.000008625 0.000039071 16 1 -0.000002167 0.000017143 -0.000023531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202556 RMS 0.000055253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147581 RMS 0.000025930 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 --- -0.04935 0.00239 0.00927 0.01087 0.01353 Eigenvalues --- 0.01392 0.01557 0.01650 0.02068 0.02652 Eigenvalues --- 0.02799 0.03539 0.04156 0.04669 0.04817 Eigenvalues --- 0.04922 0.05990 0.06205 0.06406 0.06695 Eigenvalues --- 0.06857 0.07788 0.08619 0.09390 0.13482 Eigenvalues --- 0.13681 0.13890 0.16091 0.31851 0.32615 Eigenvalues --- 0.34370 0.36689 0.37234 0.38839 0.38997 Eigenvalues --- 0.39744 0.39795 0.40323 0.40508 0.43035 Eigenvalues --- 0.48720 0.53834 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D40 D46 1 -0.57026 0.36987 -0.16312 -0.14598 0.14587 D10 D51 D15 R15 D13 1 -0.14483 -0.14172 -0.14076 0.13846 -0.13603 RFO step: Lambda0=9.593790891D-08 Lambda=-1.22223880D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127099 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00002 0.00002 2.03308 R2 2.62554 -0.00015 0.00000 -0.00037 -0.00037 2.62516 R3 2.62543 0.00005 0.00000 0.00017 0.00017 2.62560 R4 2.03334 0.00000 0.00000 -0.00003 -0.00003 2.03331 R5 2.03010 -0.00005 0.00000 -0.00012 -0.00012 2.02998 R6 3.81757 0.00003 0.00000 -0.00035 -0.00035 3.81722 R7 4.52047 0.00000 0.00000 -0.00049 -0.00049 4.51999 R8 4.80996 0.00001 0.00000 0.00074 0.00074 4.81070 R9 4.81008 0.00002 0.00000 0.00263 0.00263 4.81271 R10 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R11 2.03336 -0.00001 0.00000 0.00000 0.00000 2.03336 R12 3.81632 0.00000 0.00000 0.00126 0.00126 3.81758 R13 2.03306 0.00000 0.00000 0.00003 0.00003 2.03309 R14 2.62537 -0.00002 0.00000 -0.00010 -0.00010 2.62526 R15 2.62539 0.00009 0.00000 0.00024 0.00024 2.62563 R16 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R17 2.03006 -0.00001 0.00000 -0.00009 -0.00009 2.02997 R18 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R19 2.03333 0.00001 0.00000 0.00006 0.00006 2.03339 A1 2.06282 0.00000 0.00000 0.00005 0.00005 2.06288 A2 2.06298 -0.00002 0.00000 -0.00047 -0.00047 2.06251 A3 2.10285 0.00003 0.00000 0.00045 0.00045 2.10330 A4 2.07692 0.00002 0.00000 0.00049 0.00049 2.07740 A5 2.07547 -0.00005 0.00000 -0.00156 -0.00156 2.07391 A6 1.77767 0.00001 0.00000 -0.00027 -0.00027 1.77740 A7 1.57957 0.00002 0.00000 -0.00083 -0.00083 1.57874 A8 1.98636 0.00002 0.00000 0.00033 0.00033 1.98669 A9 1.75514 0.00000 0.00000 -0.00003 -0.00003 1.75510 A10 1.68251 0.00002 0.00000 0.00167 0.00167 1.68417 A11 2.14025 0.00002 0.00000 0.00188 0.00188 2.14213 A12 1.27515 -0.00001 0.00000 -0.00218 -0.00218 1.27297 A13 2.07449 0.00000 0.00000 0.00075 0.00075 2.07524 A14 2.07739 -0.00002 0.00000 -0.00114 -0.00114 2.07624 A15 1.77777 0.00001 0.00000 0.00040 0.00040 1.77817 A16 1.98639 0.00000 0.00000 0.00008 0.00008 1.98647 A17 1.68370 0.00000 0.00000 -0.00071 -0.00071 1.68299 A18 1.75471 0.00002 0.00000 0.00089 0.00089 1.75560 A19 2.06284 0.00000 0.00000 -0.00005 -0.00005 2.06280 A20 2.06295 -0.00002 0.00000 -0.00040 -0.00040 2.06255 A21 2.10280 0.00002 0.00000 0.00074 0.00074 2.10354 A22 1.77776 0.00000 0.00000 -0.00046 -0.00046 1.77729 A23 1.75605 -0.00002 0.00000 -0.00103 -0.00103 1.75502 A24 2.07686 0.00001 0.00000 0.00065 0.00065 2.07751 A25 2.07475 -0.00001 0.00000 -0.00004 -0.00004 2.07472 A26 1.98615 0.00002 0.00000 0.00026 0.00026 1.98641 A27 1.21312 0.00001 0.00000 0.00004 0.00004 1.21316 A28 1.27446 0.00001 0.00000 -0.00052 -0.00052 1.27394 A29 1.77808 -0.00005 0.00000 -0.00039 -0.00039 1.77770 A30 1.68394 -0.00001 0.00000 -0.00142 -0.00142 1.68252 A31 1.75508 0.00003 0.00000 0.00054 0.00054 1.75562 A32 2.07422 0.00002 0.00000 0.00145 0.00144 2.07566 A33 2.07699 0.00002 0.00000 -0.00047 -0.00047 2.07651 A34 1.98655 -0.00002 0.00000 -0.00026 -0.00026 1.98629 D1 0.31558 -0.00001 0.00000 0.00056 0.00056 0.31615 D2 2.87176 -0.00003 0.00000 -0.00069 -0.00069 2.87108 D3 -1.59201 -0.00002 0.00000 0.00058 0.00058 -1.59143 D4 -1.17082 -0.00002 0.00000 0.00033 0.00033 -1.17049 D5 3.10227 0.00000 0.00000 0.00057 0.00057 3.10285 D6 -0.62473 -0.00002 0.00000 -0.00068 -0.00068 -0.62541 D7 1.19468 -0.00001 0.00000 0.00059 0.00059 1.19527 D8 1.61587 -0.00001 0.00000 0.00034 0.00034 1.61621 D9 -2.87079 -0.00001 0.00000 0.00065 0.00065 -2.87014 D10 -0.31549 -0.00004 0.00000 0.00010 0.00010 -0.31539 D11 1.59184 -0.00001 0.00000 0.00098 0.00098 1.59282 D12 0.62573 -0.00002 0.00000 0.00054 0.00054 0.62627 D13 -3.10215 -0.00005 0.00000 -0.00001 -0.00001 -3.10216 D14 -1.19482 -0.00003 0.00000 0.00086 0.00086 -1.19395 D15 2.24414 0.00001 0.00000 0.00103 0.00103 2.24516 D16 -1.45397 -0.00001 0.00000 -0.00007 -0.00007 -1.45404 D17 0.37065 0.00001 0.00000 0.00078 0.00078 0.37143 D18 0.29913 0.00002 0.00000 0.00206 0.00206 0.30120 D19 -0.95958 0.00002 0.00000 -0.00123 -0.00123 -0.96081 D20 -3.10471 0.00003 0.00000 -0.00139 -0.00139 -3.10609 D21 -3.10440 0.00000 0.00000 -0.00165 -0.00165 -3.10605 D22 1.03365 0.00000 0.00000 -0.00180 -0.00180 1.03185 D23 1.15888 -0.00002 0.00000 -0.00242 -0.00242 1.15647 D24 -0.98625 -0.00002 0.00000 -0.00257 -0.00257 -0.98882 D25 0.80613 0.00001 0.00000 0.00141 0.00141 0.80754 D26 -0.80594 -0.00002 0.00000 -0.00179 -0.00179 -0.80774 D27 0.95980 -0.00002 0.00000 -0.00224 -0.00224 0.95755 D28 -1.15791 -0.00002 0.00000 -0.00322 -0.00322 -1.16112 D29 3.10482 0.00000 0.00000 -0.00269 -0.00269 3.10213 D30 -1.15803 -0.00001 0.00000 -0.00292 -0.00292 -1.16095 D31 3.00745 -0.00002 0.00000 -0.00389 -0.00389 3.00356 D32 0.98699 0.00000 0.00000 -0.00337 -0.00337 0.98363 D33 3.10501 -0.00002 0.00000 -0.00301 -0.00301 3.10200 D34 0.98730 -0.00003 0.00000 -0.00398 -0.00398 0.98332 D35 -1.03315 -0.00001 0.00000 -0.00346 -0.00346 -1.03661 D36 -1.59210 -0.00001 0.00000 0.00034 0.00034 -1.59176 D37 0.31664 -0.00004 0.00000 -0.00095 -0.00095 0.31569 D38 2.87095 0.00000 0.00000 0.00073 0.00073 2.87168 D39 1.19439 -0.00001 0.00000 0.00119 0.00119 1.19557 D40 3.10313 -0.00003 0.00000 -0.00011 -0.00011 3.10302 D41 -0.62574 0.00001 0.00000 0.00157 0.00157 -0.62417 D42 1.59182 0.00000 0.00000 0.00150 0.00150 1.59332 D43 -2.87042 -0.00003 0.00000 0.00007 0.00007 -2.87035 D44 -0.31600 -0.00001 0.00000 0.00129 0.00129 -0.31471 D45 -1.19465 -0.00001 0.00000 0.00059 0.00059 -1.19406 D46 0.62629 -0.00004 0.00000 -0.00084 -0.00084 0.62545 D47 -3.10247 -0.00002 0.00000 0.00038 0.00038 -3.10209 D48 0.38269 -0.00001 0.00000 0.00036 0.00036 0.38304 D49 -1.53809 0.00001 0.00000 0.00134 0.00134 -1.53675 D50 2.16245 -0.00003 0.00000 -0.00015 -0.00015 2.16230 D51 2.24471 -0.00001 0.00000 -0.00013 -0.00013 2.24457 D52 -1.45511 0.00003 0.00000 0.00160 0.00160 -1.45352 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005411 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-5.631964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166858 1.332472 0.454952 2 1 0 -1.995996 2.323323 0.837691 3 6 0 -1.062296 0.544385 0.157173 4 1 0 -0.106366 0.805508 0.576394 5 1 0 -1.201691 -0.511749 0.018965 6 6 0 -3.406328 1.050643 -0.106062 7 1 0 -3.685576 0.024759 -0.259603 8 1 0 -4.236784 1.698928 0.112716 9 6 0 -1.986537 0.706350 -2.348935 10 1 0 -2.156285 -0.284661 -2.731779 11 6 0 -0.747693 0.989825 -1.787807 12 1 0 0.084536 0.343603 -2.005894 13 1 0 -0.470948 2.016188 -1.633126 14 6 0 -3.092455 1.493285 -2.051997 15 1 0 -2.956356 2.549911 -1.914035 16 1 0 -4.047644 1.229499 -2.471357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389176 2.121207 0.000000 4 H 2.130273 2.437773 1.075980 0.000000 5 H 2.126683 3.055956 1.074221 1.801563 0.000000 6 C 1.389407 2.121184 2.412483 3.378696 2.705019 7 H 2.127723 3.056490 2.706531 3.757552 2.556389 8 H 2.129791 2.436511 3.378212 4.251299 3.756018 9 C 2.878597 3.573412 2.676010 3.478854 2.776094 10 H 3.573581 4.423618 3.198464 4.041615 2.920516 11 C 2.676079 3.198393 2.019985 2.456566 2.392752 12 H 3.478850 4.041520 2.456501 2.630212 2.546774 13 H 2.775544 2.919767 2.391875 2.545711 3.107065 14 C 2.677197 3.200232 3.146806 4.037104 3.447323 15 H 2.778050 2.923291 3.449565 4.167448 4.023568 16 H 3.480120 4.044194 4.036192 5.000222 4.163303 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.076008 1.801471 0.000000 9 C 2.676719 2.777878 3.479733 0.000000 10 H 3.200006 2.923376 4.044039 1.075866 0.000000 11 C 3.146475 3.449336 4.035910 1.389229 2.121210 12 H 4.036756 4.167125 4.999922 2.130400 2.437807 13 H 3.446833 4.023206 4.162947 2.127221 3.056355 14 C 2.020177 2.391870 2.457185 1.389422 2.121229 15 H 2.391453 3.105688 2.543891 2.128005 3.056733 16 H 2.457213 2.544474 2.633167 2.129984 2.436748 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074214 1.801405 0.000000 14 C 2.412712 3.378930 2.705767 0.000000 15 H 2.707027 3.758092 2.557542 1.074250 0.000000 16 H 3.378514 4.251632 3.756895 1.076025 1.801389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412342 -0.001919 -0.277512 2 1 0 -1.804118 -0.002080 -1.279500 3 6 0 -0.978644 1.204540 0.257439 4 1 0 -1.303888 2.124064 -0.196902 5 1 0 -0.824800 1.275257 1.318232 6 6 0 -0.974942 -1.207940 0.256009 7 1 0 -0.821249 -1.281129 1.316676 8 1 0 -1.297571 -2.127229 -0.200732 9 6 0 1.412235 0.002740 0.277525 10 1 0 1.804235 0.004006 1.279434 11 6 0 0.974608 1.207820 -0.257473 12 1 0 1.296675 2.128474 0.196883 13 1 0 0.819508 1.278599 -1.318071 14 6 0 0.979267 -1.204887 -0.256019 15 1 0 0.825311 -1.278937 -1.316598 16 1 0 1.304803 -2.123148 0.200766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900654 4.0348825 2.4718238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7646707412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.000030 -0.001591 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321857 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129878 0.000097833 -0.000019295 2 1 0.000009154 0.000000483 0.000001933 3 6 -0.000038841 -0.000063193 0.000061783 4 1 -0.000007530 0.000007982 0.000018853 5 1 0.000083541 -0.000030827 -0.000066494 6 6 0.000041069 0.000026246 0.000103114 7 1 0.000040206 -0.000011462 0.000017951 8 1 -0.000035421 -0.000029192 -0.000036990 9 6 -0.000085544 0.000075129 -0.000092339 10 1 0.000007917 0.000008512 0.000006920 11 6 -0.000016180 -0.000007998 0.000048100 12 1 -0.000034198 -0.000015744 -0.000037640 13 1 0.000011059 0.000021641 -0.000014147 14 6 0.000061441 -0.000076046 0.000039080 15 1 0.000089909 -0.000021448 -0.000051397 16 1 0.000003296 0.000018084 0.000020568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129878 RMS 0.000049700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126512 RMS 0.000027064 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 --- -0.04969 0.00206 0.00958 0.01100 0.01356 Eigenvalues --- 0.01382 0.01501 0.01650 0.02078 0.02667 Eigenvalues --- 0.02882 0.03542 0.04324 0.04683 0.04848 Eigenvalues --- 0.05072 0.05999 0.06218 0.06467 0.06711 Eigenvalues --- 0.06858 0.07800 0.08628 0.09422 0.13577 Eigenvalues --- 0.13685 0.13900 0.16108 0.31935 0.32658 Eigenvalues --- 0.34377 0.36685 0.37235 0.38844 0.38997 Eigenvalues --- 0.39744 0.39795 0.40324 0.40509 0.43128 Eigenvalues --- 0.48736 0.53870 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D40 D51 1 -0.55902 0.37929 -0.16883 -0.14736 -0.14575 D15 D10 D13 R15 R2 1 -0.14560 -0.14264 -0.14035 0.13887 -0.13443 RFO step: Lambda0=9.642744908D-09 Lambda=-1.40176660D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189337 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03305 R2 2.62516 0.00008 0.00000 0.00011 0.00011 2.62527 R3 2.62560 -0.00008 0.00000 -0.00023 -0.00023 2.62537 R4 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R5 2.02998 0.00004 0.00000 -0.00001 -0.00001 2.02997 R6 3.81722 0.00003 0.00000 0.00096 0.00096 3.81818 R7 4.51999 0.00002 0.00000 0.00058 0.00058 4.52057 R8 4.81070 0.00001 0.00000 -0.00117 -0.00117 4.80953 R9 4.81271 -0.00001 0.00000 -0.00326 -0.00326 4.80945 R10 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R11 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R12 3.81758 0.00004 0.00000 0.00099 0.00099 3.81857 R13 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R14 2.62526 -0.00003 0.00000 0.00008 0.00008 2.62534 R15 2.62563 -0.00013 0.00000 -0.00025 -0.00025 2.62538 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R17 2.02997 0.00001 0.00000 0.00000 0.00000 2.02997 R18 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R19 2.03339 -0.00002 0.00000 -0.00005 -0.00005 2.03335 A1 2.06288 -0.00001 0.00000 0.00013 0.00013 2.06300 A2 2.06251 0.00003 0.00000 0.00030 0.00030 2.06281 A3 2.10330 -0.00002 0.00000 -0.00027 -0.00027 2.10302 A4 2.07740 -0.00002 0.00000 -0.00030 -0.00030 2.07710 A5 2.07391 0.00005 0.00000 0.00066 0.00066 2.07457 A6 1.77740 -0.00001 0.00000 0.00054 0.00054 1.77794 A7 1.57874 -0.00002 0.00000 0.00158 0.00157 1.58031 A8 1.98669 -0.00001 0.00000 -0.00009 -0.00009 1.98660 A9 1.75510 0.00000 0.00000 0.00009 0.00009 1.75520 A10 1.68417 -0.00002 0.00000 -0.00115 -0.00115 1.68302 A11 2.14213 -0.00002 0.00000 -0.00142 -0.00142 2.14071 A12 1.27297 0.00002 0.00000 0.00202 0.00202 1.27498 A13 2.07524 0.00000 0.00000 -0.00054 -0.00054 2.07470 A14 2.07624 0.00002 0.00000 0.00102 0.00102 2.07726 A15 1.77817 -0.00002 0.00000 -0.00088 -0.00088 1.77729 A16 1.98647 0.00000 0.00000 0.00014 0.00014 1.98661 A17 1.68299 0.00000 0.00000 0.00018 0.00018 1.68317 A18 1.75560 0.00001 0.00000 -0.00040 -0.00039 1.75520 A19 2.06280 0.00000 0.00000 0.00009 0.00009 2.06288 A20 2.06255 0.00003 0.00000 0.00022 0.00022 2.06277 A21 2.10354 -0.00004 0.00000 -0.00028 -0.00028 2.10326 A22 1.77729 0.00001 0.00000 0.00045 0.00045 1.77774 A23 1.75502 0.00001 0.00000 0.00014 0.00014 1.75516 A24 2.07751 -0.00002 0.00000 -0.00048 -0.00047 2.07703 A25 2.07472 0.00000 0.00000 0.00005 0.00005 2.07476 A26 1.98641 0.00000 0.00000 0.00019 0.00019 1.98660 A27 1.21316 0.00001 0.00000 0.00092 0.00091 1.21407 A28 1.27394 0.00001 0.00000 0.00104 0.00104 1.27497 A29 1.77770 0.00006 0.00000 -0.00068 -0.00069 1.77701 A30 1.68252 0.00002 0.00000 0.00038 0.00038 1.68290 A31 1.75562 -0.00003 0.00000 -0.00030 -0.00030 1.75532 A32 2.07566 -0.00004 0.00000 -0.00062 -0.00062 2.07504 A33 2.07651 -0.00001 0.00000 0.00080 0.00080 2.07731 A34 1.98629 0.00002 0.00000 0.00017 0.00017 1.98646 D1 0.31615 0.00000 0.00000 -0.00101 -0.00101 0.31514 D2 2.87108 0.00003 0.00000 -0.00055 -0.00055 2.87053 D3 -1.59143 0.00001 0.00000 -0.00135 -0.00135 -1.59278 D4 -1.17049 0.00001 0.00000 -0.00087 -0.00087 -1.17136 D5 3.10285 0.00000 0.00000 -0.00045 -0.00045 3.10239 D6 -0.62541 0.00003 0.00000 0.00001 0.00001 -0.62540 D7 1.19527 0.00001 0.00000 -0.00080 -0.00080 1.19447 D8 1.61621 0.00001 0.00000 -0.00032 -0.00032 1.61589 D9 -2.87014 0.00001 0.00000 -0.00170 -0.00170 -2.87184 D10 -0.31539 0.00002 0.00000 -0.00053 -0.00053 -0.31592 D11 1.59282 0.00002 0.00000 -0.00117 -0.00117 1.59165 D12 0.62627 0.00002 0.00000 -0.00222 -0.00222 0.62405 D13 -3.10216 0.00003 0.00000 -0.00105 -0.00105 -3.10321 D14 -1.19395 0.00003 0.00000 -0.00169 -0.00169 -1.19564 D15 2.24516 -0.00002 0.00000 -0.00071 -0.00071 2.24445 D16 -1.45404 0.00000 0.00000 -0.00036 -0.00036 -1.45440 D17 0.37143 -0.00001 0.00000 -0.00084 -0.00084 0.37059 D18 0.30120 -0.00002 0.00000 -0.00241 -0.00241 0.29879 D19 -0.96081 -0.00003 0.00000 0.00253 0.00253 -0.95828 D20 -3.10609 -0.00002 0.00000 0.00283 0.00283 -3.10326 D21 -3.10605 0.00000 0.00000 0.00263 0.00263 -3.10342 D22 1.03185 0.00001 0.00000 0.00293 0.00293 1.03478 D23 1.15647 0.00002 0.00000 0.00300 0.00300 1.15947 D24 -0.98882 0.00003 0.00000 0.00330 0.00330 -0.98552 D25 0.80754 0.00000 0.00000 -0.00202 -0.00202 0.80552 D26 -0.80774 0.00002 0.00000 0.00220 0.00220 -0.80554 D27 0.95755 0.00002 0.00000 0.00337 0.00337 0.96093 D28 -1.16112 0.00004 0.00000 0.00409 0.00409 -1.15704 D29 3.10213 0.00002 0.00000 0.00388 0.00388 3.10601 D30 -1.16095 0.00002 0.00000 0.00412 0.00412 -1.15683 D31 3.00356 0.00005 0.00000 0.00483 0.00483 3.00839 D32 0.98363 0.00003 0.00000 0.00462 0.00462 0.98825 D33 3.10200 0.00003 0.00000 0.00401 0.00401 3.10601 D34 0.98332 0.00005 0.00000 0.00473 0.00473 0.98805 D35 -1.03661 0.00003 0.00000 0.00452 0.00452 -1.03209 D36 -1.59176 0.00001 0.00000 -0.00108 -0.00108 -1.59283 D37 0.31569 0.00002 0.00000 -0.00080 -0.00080 0.31489 D38 2.87168 0.00001 0.00000 -0.00117 -0.00117 2.87051 D39 1.19557 -0.00001 0.00000 -0.00094 -0.00094 1.19463 D40 3.10302 0.00001 0.00000 -0.00067 -0.00067 3.10236 D41 -0.62417 0.00000 0.00000 -0.00103 -0.00103 -0.62520 D42 1.59332 0.00000 0.00000 -0.00159 -0.00159 1.59173 D43 -2.87035 0.00004 0.00000 -0.00179 -0.00179 -2.87214 D44 -0.31471 -0.00001 0.00000 -0.00111 -0.00111 -0.31582 D45 -1.19406 0.00001 0.00000 -0.00170 -0.00170 -1.19576 D46 0.62545 0.00005 0.00000 -0.00190 -0.00190 0.62355 D47 -3.10209 0.00001 0.00000 -0.00122 -0.00122 -3.10331 D48 0.38304 0.00000 0.00000 -0.00069 -0.00069 0.38235 D49 -1.53675 -0.00001 0.00000 -0.00114 -0.00114 -1.53789 D50 2.16230 0.00000 0.00000 -0.00075 -0.00076 2.16154 D51 2.24457 0.00000 0.00000 -0.00030 -0.00030 2.24427 D52 -1.45352 -0.00001 0.00000 -0.00086 -0.00086 -1.45438 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007316 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-6.960989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167613 1.332920 0.455031 2 1 0 -1.997917 2.324001 0.837657 3 6 0 -1.062188 0.545725 0.157820 4 1 0 -0.106603 0.808569 0.576764 5 1 0 -1.199818 -0.510703 0.020133 6 6 0 -3.406497 1.049223 -0.106041 7 1 0 -3.683098 0.022782 -0.260628 8 1 0 -4.238652 1.695455 0.112244 9 6 0 -1.987258 0.706270 -2.349059 10 1 0 -2.158249 -0.284570 -2.731769 11 6 0 -0.747900 0.988517 -1.788343 12 1 0 0.083100 0.340691 -2.006325 13 1 0 -0.469539 2.014620 -1.634843 14 6 0 -3.091896 1.494635 -2.051771 15 1 0 -2.953409 2.550762 -1.912417 16 1 0 -4.047738 1.233371 -2.471158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.389236 2.121328 0.000000 4 H 2.130148 2.437554 1.075986 0.000000 5 H 2.127137 3.056282 1.074216 1.801510 0.000000 6 C 1.389287 2.121255 2.412243 3.378378 2.705313 7 H 2.127281 3.056415 2.705131 3.756328 2.555408 8 H 2.130290 2.437661 3.378443 4.251609 3.756346 9 C 2.878913 3.573840 2.676934 3.479623 2.777438 10 H 3.573801 4.423930 3.200072 4.043587 2.922788 11 C 2.677112 3.200303 2.020493 2.457108 2.392170 12 H 3.479728 4.043808 2.457081 2.631966 2.545051 13 H 2.777723 2.923168 2.392180 2.545091 3.106366 14 C 2.676660 3.198974 3.146814 4.036318 3.448786 15 H 2.775864 2.920153 3.447139 4.163600 4.022735 16 H 3.479563 4.042215 4.037064 5.000284 4.166410 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075987 1.801530 0.000000 9 C 2.676376 2.775711 3.479264 0.000000 10 H 3.198683 2.919960 4.041903 1.075857 0.000000 11 C 3.146738 3.447019 4.036997 1.389271 2.121293 12 H 4.036135 4.163264 5.000126 2.130141 2.437390 13 H 3.448905 4.022791 4.166580 2.127289 3.056348 14 C 2.020701 2.392501 2.457303 1.389289 2.121240 15 H 2.392259 3.106692 2.546105 2.127499 3.056586 16 H 2.457413 2.546552 2.631337 2.130333 2.437669 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074214 1.801513 0.000000 14 C 2.412440 3.378499 2.705729 0.000000 15 H 2.705600 3.756809 2.556189 1.074245 0.000000 16 H 3.378627 4.251679 3.756765 1.076001 1.801463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412469 -0.000715 -0.277768 2 1 0 -1.804272 -0.001549 -1.279731 3 6 0 -0.977647 1.205878 0.256121 4 1 0 -1.301473 2.125110 -0.199832 5 1 0 -0.824021 1.278228 1.316831 6 6 0 -0.976508 -1.206364 0.257458 7 1 0 -0.821568 -1.277179 1.318101 8 1 0 -1.300003 -2.126498 -0.196913 9 6 0 1.412339 0.000277 0.277747 10 1 0 1.804081 -0.000207 1.279748 11 6 0 0.976824 1.206652 -0.256163 12 1 0 1.299944 2.126030 0.200010 13 1 0 0.823159 1.279130 -1.316856 14 6 0 0.977488 -1.205787 -0.257451 15 1 0 0.822304 -1.277059 -1.318036 16 1 0 1.301680 -2.125648 0.197010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906109 4.0336556 2.4716719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7587073995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000018 0.000664 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322293 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089485 0.000011466 -0.000005528 2 1 0.000006109 0.000001020 0.000000496 3 6 0.000028293 -0.000014248 -0.000025427 4 1 0.000000814 -0.000009174 0.000010134 5 1 0.000013723 -0.000021237 -0.000005823 6 6 0.000038090 0.000023506 0.000030178 7 1 -0.000013201 0.000005258 0.000011505 8 1 0.000005155 0.000006060 0.000000576 9 6 -0.000044677 0.000063362 -0.000061819 10 1 -0.000000124 0.000007008 0.000001578 11 6 -0.000027751 -0.000015380 0.000051929 12 1 0.000003452 0.000011230 -0.000011399 13 1 0.000005080 0.000017252 0.000000339 14 6 0.000033939 -0.000054077 0.000036798 15 1 0.000025056 -0.000010162 -0.000040588 16 1 0.000015528 -0.000021883 0.000007051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089485 RMS 0.000027684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079279 RMS 0.000015271 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 --- -0.05051 0.00481 0.00939 0.01081 0.01346 Eigenvalues --- 0.01356 0.01434 0.01644 0.02098 0.02700 Eigenvalues --- 0.02909 0.03543 0.04356 0.04683 0.04853 Eigenvalues --- 0.05243 0.06030 0.06224 0.06583 0.06738 Eigenvalues --- 0.06868 0.07819 0.08616 0.09434 0.13590 Eigenvalues --- 0.13693 0.13897 0.16141 0.32045 0.32714 Eigenvalues --- 0.34399 0.36690 0.37243 0.38848 0.38997 Eigenvalues --- 0.39744 0.39795 0.40324 0.40511 0.43199 Eigenvalues --- 0.48742 0.53857 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D15 D46 1 -0.56790 0.37289 -0.16032 -0.14412 0.14260 D51 R15 D40 D10 R3 1 -0.14224 0.14106 -0.14073 -0.13830 0.13642 RFO step: Lambda0=1.206199577D-08 Lambda=-4.23834090D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089412 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62527 0.00005 0.00000 0.00008 0.00008 2.62536 R3 2.62537 -0.00006 0.00000 -0.00009 -0.00009 2.62528 R4 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R6 3.81818 0.00000 0.00000 0.00008 0.00008 3.81826 R7 4.52057 0.00000 0.00000 0.00015 0.00015 4.52072 R8 4.80953 0.00001 0.00000 0.00126 0.00126 4.81079 R9 4.80945 0.00000 0.00000 0.00117 0.00117 4.81062 R10 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 3.81857 0.00001 0.00000 -0.00024 -0.00024 3.81834 R13 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R14 2.62534 0.00000 0.00000 0.00003 0.00003 2.62537 R15 2.62538 -0.00008 0.00000 -0.00009 -0.00009 2.62528 R16 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03331 R17 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R18 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R19 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06300 -0.00002 0.00000 -0.00020 -0.00020 2.06280 A2 2.06281 0.00001 0.00000 0.00004 0.00004 2.06285 A3 2.10302 0.00001 0.00000 0.00018 0.00018 2.10320 A4 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07708 A5 2.07457 0.00002 0.00000 0.00022 0.00022 2.07479 A6 1.77794 -0.00001 0.00000 -0.00045 -0.00045 1.77749 A7 1.58031 -0.00002 0.00000 -0.00096 -0.00096 1.57935 A8 1.98660 -0.00001 0.00000 -0.00010 -0.00010 1.98650 A9 1.75520 0.00000 0.00000 0.00013 0.00013 1.75533 A10 1.68302 0.00000 0.00000 0.00016 0.00016 1.68318 A11 2.14071 0.00000 0.00000 0.00024 0.00024 2.14096 A12 1.27498 0.00000 0.00000 -0.00053 -0.00053 1.27446 A13 2.07470 0.00000 0.00000 0.00009 0.00009 2.07479 A14 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07708 A15 1.77729 -0.00001 0.00000 0.00025 0.00025 1.77754 A16 1.98661 0.00000 0.00000 -0.00004 -0.00004 1.98656 A17 1.68317 0.00000 0.00000 -0.00005 -0.00005 1.68312 A18 1.75520 0.00002 0.00000 0.00004 0.00004 1.75525 A19 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A20 2.06277 0.00001 0.00000 0.00011 0.00011 2.06288 A21 2.10326 -0.00002 0.00000 -0.00016 -0.00016 2.10310 A22 1.77774 0.00001 0.00000 -0.00015 -0.00015 1.77759 A23 1.75516 0.00000 0.00000 -0.00004 -0.00004 1.75512 A24 2.07703 0.00000 0.00000 0.00007 0.00007 2.07711 A25 2.07476 0.00000 0.00000 0.00001 0.00001 2.07477 A26 1.98660 0.00000 0.00000 0.00001 0.00001 1.98661 A27 1.21407 0.00000 0.00000 -0.00034 -0.00034 1.21374 A28 1.27497 0.00000 0.00000 -0.00042 -0.00042 1.27455 A29 1.77701 0.00004 0.00000 0.00064 0.00064 1.77765 A30 1.68290 0.00001 0.00000 0.00034 0.00034 1.68324 A31 1.75532 -0.00001 0.00000 -0.00008 -0.00008 1.75524 A32 2.07504 -0.00003 0.00000 -0.00043 -0.00043 2.07461 A33 2.07731 -0.00001 0.00000 -0.00021 -0.00021 2.07710 A34 1.98646 0.00002 0.00000 0.00013 0.00013 1.98659 D1 0.31514 0.00000 0.00000 0.00043 0.00043 0.31557 D2 2.87053 0.00001 0.00000 0.00058 0.00058 2.87111 D3 -1.59278 0.00001 0.00000 0.00057 0.00057 -1.59221 D4 -1.17136 0.00001 0.00000 0.00029 0.00029 -1.17107 D5 3.10239 0.00000 0.00000 0.00047 0.00047 3.10287 D6 -0.62540 0.00001 0.00000 0.00062 0.00062 -0.62478 D7 1.19447 0.00001 0.00000 0.00062 0.00062 1.19509 D8 1.61589 0.00001 0.00000 0.00034 0.00034 1.61623 D9 -2.87184 0.00001 0.00000 0.00080 0.00080 -2.87104 D10 -0.31592 0.00001 0.00000 0.00053 0.00053 -0.31539 D11 1.59165 0.00002 0.00000 0.00067 0.00067 1.59232 D12 0.62405 0.00002 0.00000 0.00081 0.00081 0.62486 D13 -3.10321 0.00001 0.00000 0.00054 0.00054 -3.10267 D14 -1.19564 0.00003 0.00000 0.00068 0.00068 -1.19497 D15 2.24445 -0.00001 0.00000 -0.00008 -0.00008 2.24437 D16 -1.45440 0.00000 0.00000 0.00008 0.00008 -1.45432 D17 0.37059 0.00000 0.00000 0.00028 0.00028 0.37088 D18 0.29879 0.00000 0.00000 0.00092 0.00092 0.29971 D19 -0.95828 -0.00001 0.00000 -0.00138 -0.00138 -0.95965 D20 -3.10326 -0.00001 0.00000 -0.00139 -0.00139 -3.10465 D21 -3.10342 0.00000 0.00000 -0.00124 -0.00124 -3.10466 D22 1.03478 0.00000 0.00000 -0.00125 -0.00125 1.03352 D23 1.15947 0.00000 0.00000 -0.00121 -0.00121 1.15826 D24 -0.98552 0.00000 0.00000 -0.00122 -0.00122 -0.98674 D25 0.80552 0.00000 0.00000 0.00091 0.00091 0.80644 D26 -0.80554 0.00000 0.00000 -0.00090 -0.00090 -0.80644 D27 0.96093 -0.00001 0.00000 -0.00151 -0.00151 0.95942 D28 -1.15704 0.00001 0.00000 -0.00133 -0.00133 -1.15837 D29 3.10601 -0.00001 0.00000 -0.00154 -0.00154 3.10447 D30 -1.15683 -0.00001 0.00000 -0.00166 -0.00166 -1.15849 D31 3.00839 0.00001 0.00000 -0.00148 -0.00148 3.00691 D32 0.98825 -0.00001 0.00000 -0.00169 -0.00169 0.98656 D33 3.10601 -0.00001 0.00000 -0.00161 -0.00161 3.10441 D34 0.98805 0.00001 0.00000 -0.00143 -0.00143 0.98662 D35 -1.03209 -0.00001 0.00000 -0.00164 -0.00164 -1.03373 D36 -1.59283 0.00001 0.00000 0.00064 0.00064 -1.59219 D37 0.31489 0.00001 0.00000 0.00053 0.00053 0.31542 D38 2.87051 0.00001 0.00000 0.00070 0.00070 2.87121 D39 1.19463 0.00000 0.00000 0.00036 0.00036 1.19499 D40 3.10236 0.00000 0.00000 0.00025 0.00025 3.10260 D41 -0.62520 0.00000 0.00000 0.00042 0.00042 -0.62479 D42 1.59173 0.00000 0.00000 0.00057 0.00057 1.59230 D43 -2.87214 0.00003 0.00000 0.00123 0.00123 -2.87091 D44 -0.31582 0.00000 0.00000 0.00034 0.00034 -0.31548 D45 -1.19576 0.00002 0.00000 0.00089 0.00089 -1.19487 D46 0.62355 0.00004 0.00000 0.00154 0.00154 0.62510 D47 -3.10331 0.00001 0.00000 0.00065 0.00065 -3.10265 D48 0.38235 0.00000 0.00000 0.00028 0.00028 0.38263 D49 -1.53789 0.00000 0.00000 0.00045 0.00045 -1.53744 D50 2.16154 0.00000 0.00000 0.00029 0.00029 2.16184 D51 2.24427 0.00001 0.00000 0.00011 0.00011 2.24439 D52 -1.45438 0.00000 0.00000 0.00029 0.00029 -1.45408 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003197 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-2.058972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167391 1.332763 0.455015 2 1 0 -1.996952 2.323697 0.837715 3 6 0 -1.062347 0.545004 0.157672 4 1 0 -0.106689 0.807110 0.576931 5 1 0 -1.200381 -0.511311 0.019318 6 6 0 -3.406511 1.049921 -0.105845 7 1 0 -3.684189 0.023678 -0.259822 8 1 0 -4.237985 1.697065 0.112361 9 6 0 -1.987008 0.706266 -2.349202 10 1 0 -2.157284 -0.284682 -2.731921 11 6 0 -0.747934 0.989235 -1.788189 12 1 0 0.083648 0.342216 -2.006315 13 1 0 -0.470450 2.015510 -1.634026 14 6 0 -3.092078 1.493895 -2.051801 15 1 0 -2.953977 2.550223 -1.913644 16 1 0 -4.047749 1.231679 -2.470949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389280 2.121248 0.000000 4 H 2.130180 2.437445 1.075993 0.000000 5 H 2.127334 3.056398 1.074243 1.801480 0.000000 6 C 1.389238 2.121242 2.412361 3.378456 2.705572 7 H 2.127293 3.056378 2.705575 3.756651 2.556058 8 H 2.130138 2.437424 3.378458 4.251524 3.756677 9 C 2.879006 3.573881 2.676830 3.479659 2.776898 10 H 3.573905 4.423986 3.199533 4.042951 2.921702 11 C 2.676721 3.199407 2.020538 2.457266 2.392370 12 H 3.479441 4.042730 2.457085 2.631637 2.545669 13 H 2.776661 2.921420 2.392261 2.545758 3.106634 14 C 2.676778 3.199559 3.146740 4.036639 3.448029 15 H 2.776953 2.921846 3.448117 4.165147 4.022987 16 H 3.479545 4.042961 4.036557 5.000178 4.164967 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075993 1.801510 0.000000 9 C 2.676890 2.777023 3.479637 0.000000 10 H 3.199689 2.921951 4.043091 1.075846 0.000000 11 C 3.146744 3.448159 4.036530 1.389285 2.121264 12 H 4.036563 4.165129 5.000092 2.130193 2.437474 13 H 3.447920 4.022928 4.164805 2.127333 3.056414 14 C 2.020576 2.392347 2.457230 1.389240 2.121260 15 H 2.392452 3.106729 2.545830 2.127185 3.056302 16 H 2.457222 2.545688 2.631780 2.130149 2.437481 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074246 1.801537 0.000000 14 C 2.412299 3.378413 2.705467 0.000000 15 H 2.705374 3.756467 2.555780 1.074238 0.000000 16 H 3.378420 4.251526 3.756581 1.075987 1.801523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412419 -0.000246 -0.277716 2 1 0 -1.804187 -0.000241 -1.279702 3 6 0 -0.977303 1.206001 0.256832 4 1 0 -1.301252 2.125552 -0.198408 5 1 0 -0.823075 1.277821 1.317517 6 6 0 -0.976929 -1.206360 0.256719 7 1 0 -0.822752 -1.278237 1.317403 8 1 0 -1.300441 -2.125971 -0.198709 9 6 0 1.412501 0.000256 0.277713 10 1 0 1.804306 0.000411 1.279678 11 6 0 0.976850 1.206316 -0.256836 12 1 0 1.300290 2.126014 0.198448 13 1 0 0.822468 1.278018 -1.317509 14 6 0 0.977329 -1.205983 -0.256703 15 1 0 0.823302 -1.277761 -1.317415 16 1 0 1.301169 -2.125511 0.198648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907069 4.0335673 2.4716361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7585275896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000003 0.000087 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322463 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018137 -0.000015163 0.000026640 2 1 -0.000001940 -0.000000902 -0.000002282 3 6 -0.000013714 0.000013779 -0.000013359 4 1 -0.000000157 0.000003659 -0.000004926 5 1 -0.000004059 0.000003011 0.000000905 6 6 -0.000000579 0.000011437 -0.000016377 7 1 0.000000573 0.000001008 -0.000001177 8 1 -0.000000436 -0.000003558 -0.000000291 9 6 0.000028575 -0.000007104 0.000007205 10 1 -0.000000933 -0.000002805 0.000001815 11 6 -0.000015759 -0.000015757 0.000024285 12 1 0.000006562 0.000006203 -0.000011701 13 1 0.000003725 -0.000006556 -0.000012228 14 6 -0.000000595 0.000005729 -0.000011577 15 1 -0.000016501 0.000002763 0.000014060 16 1 -0.000002898 0.000004257 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028575 RMS 0.000010634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019742 RMS 0.000004846 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05111 0.00389 0.00918 0.01057 0.01353 Eigenvalues --- 0.01395 0.01549 0.01681 0.02134 0.02872 Eigenvalues --- 0.02898 0.03543 0.04375 0.04691 0.04859 Eigenvalues --- 0.05319 0.06059 0.06226 0.06674 0.06772 Eigenvalues --- 0.06878 0.07803 0.08606 0.09441 0.13621 Eigenvalues --- 0.13698 0.13899 0.16171 0.32066 0.32729 Eigenvalues --- 0.34402 0.36689 0.37243 0.38849 0.38997 Eigenvalues --- 0.39744 0.39795 0.40325 0.40511 0.43221 Eigenvalues --- 0.48749 0.53832 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D15 D46 1 -0.56780 0.37211 -0.16073 -0.14576 0.14223 D51 R15 D40 R3 D10 1 -0.14220 0.14198 -0.13897 0.13728 -0.13588 RFO step: Lambda0=2.434927260D-13 Lambda=-3.57343374D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008208 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62536 -0.00001 0.00000 -0.00003 -0.00003 2.62533 R3 2.62528 0.00001 0.00000 0.00007 0.00007 2.62535 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R6 3.81826 -0.00001 0.00000 -0.00022 -0.00022 3.81804 R7 4.52072 0.00000 0.00000 0.00002 0.00002 4.52073 R8 4.81079 0.00000 0.00000 -0.00009 -0.00009 4.81070 R9 4.81062 0.00000 0.00000 0.00011 0.00011 4.81073 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 3.81834 -0.00001 0.00000 -0.00030 -0.00030 3.81804 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62537 -0.00001 0.00000 -0.00005 -0.00005 2.62532 R15 2.62528 0.00002 0.00000 0.00007 0.00007 2.62535 R16 2.03331 0.00000 0.00000 0.00002 0.00002 2.03334 R17 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R18 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03334 A1 2.06280 0.00001 0.00000 0.00005 0.00005 2.06285 A2 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A3 2.10320 -0.00001 0.00000 -0.00009 -0.00009 2.10312 A4 2.07708 0.00000 0.00000 0.00001 0.00001 2.07710 A5 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07473 A6 1.77749 0.00001 0.00000 0.00012 0.00012 1.77761 A7 1.57935 0.00001 0.00000 0.00013 0.00013 1.57948 A8 1.98650 0.00000 0.00000 0.00003 0.00003 1.98653 A9 1.75533 0.00000 0.00000 -0.00006 -0.00006 1.75526 A10 1.68318 0.00000 0.00000 -0.00004 -0.00004 1.68314 A11 2.14096 0.00000 0.00000 -0.00006 -0.00006 2.14090 A12 1.27446 0.00000 0.00000 0.00002 0.00002 1.27448 A13 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07475 A14 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07705 A15 1.77754 0.00001 0.00000 0.00012 0.00012 1.77766 A16 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A17 1.68312 0.00000 0.00000 0.00004 0.00004 1.68316 A18 1.75525 0.00000 0.00000 0.00004 0.00004 1.75529 A19 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 A20 2.06288 0.00000 0.00000 -0.00007 -0.00007 2.06282 A21 2.10310 0.00001 0.00000 0.00005 0.00005 2.10315 A22 1.77759 0.00000 0.00000 0.00000 0.00000 1.77760 A23 1.75512 0.00001 0.00000 0.00020 0.00020 1.75533 A24 2.07711 0.00000 0.00000 -0.00001 -0.00001 2.07709 A25 2.07477 0.00000 0.00000 -0.00005 -0.00005 2.07472 A26 1.98661 0.00000 0.00000 -0.00012 -0.00012 1.98649 A27 1.21374 -0.00001 0.00000 -0.00019 -0.00019 1.21355 A28 1.27455 0.00000 0.00000 -0.00011 -0.00011 1.27444 A29 1.77765 -0.00001 0.00000 -0.00002 -0.00002 1.77762 A30 1.68324 -0.00001 0.00000 -0.00015 -0.00015 1.68309 A31 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A32 2.07461 0.00001 0.00000 0.00021 0.00021 2.07482 A33 2.07710 0.00000 0.00000 -0.00005 -0.00005 2.07705 A34 1.98659 -0.00001 0.00000 -0.00009 -0.00009 1.98650 D1 0.31557 0.00000 0.00000 0.00001 0.00001 0.31558 D2 2.87111 0.00000 0.00000 0.00000 0.00000 2.87111 D3 -1.59221 0.00000 0.00000 0.00000 0.00000 -1.59220 D4 -1.17107 0.00000 0.00000 0.00000 0.00000 -1.17107 D5 3.10287 0.00000 0.00000 -0.00017 -0.00017 3.10269 D6 -0.62478 -0.00001 0.00000 -0.00019 -0.00019 -0.62496 D7 1.19509 0.00000 0.00000 -0.00018 -0.00018 1.19491 D8 1.61623 -0.00001 0.00000 -0.00018 -0.00018 1.61604 D9 -2.87104 0.00000 0.00000 0.00007 0.00007 -2.87097 D10 -0.31539 0.00000 0.00000 -0.00016 -0.00016 -0.31555 D11 1.59232 0.00000 0.00000 -0.00004 -0.00004 1.59228 D12 0.62486 0.00000 0.00000 0.00024 0.00024 0.62510 D13 -3.10267 0.00000 0.00000 0.00001 0.00001 -3.10266 D14 -1.19497 0.00000 0.00000 0.00013 0.00013 -1.19483 D15 2.24437 0.00001 0.00000 0.00009 0.00009 2.24446 D16 -1.45432 0.00000 0.00000 0.00008 0.00008 -1.45424 D17 0.37088 0.00000 0.00000 -0.00001 -0.00001 0.37087 D18 0.29971 0.00000 0.00000 0.00000 0.00000 0.29970 D19 -0.95965 0.00000 0.00000 0.00005 0.00005 -0.95960 D20 -3.10465 0.00000 0.00000 -0.00001 -0.00001 -3.10466 D21 -3.10466 0.00000 0.00000 0.00002 0.00002 -3.10465 D22 1.03352 0.00000 0.00000 -0.00004 -0.00004 1.03348 D23 1.15826 0.00000 0.00000 0.00001 0.00001 1.15827 D24 -0.98674 0.00000 0.00000 -0.00005 -0.00005 -0.98679 D25 0.80644 0.00000 0.00000 -0.00003 -0.00003 0.80641 D26 -0.80644 0.00000 0.00000 0.00002 0.00002 -0.80642 D27 0.95942 0.00000 0.00000 0.00000 0.00000 0.95941 D28 -1.15837 -0.00001 0.00000 -0.00017 -0.00017 -1.15854 D29 3.10447 0.00000 0.00000 -0.00004 -0.00004 3.10442 D30 -1.15849 0.00000 0.00000 0.00000 0.00000 -1.15849 D31 3.00691 -0.00001 0.00000 -0.00017 -0.00017 3.00674 D32 0.98656 0.00000 0.00000 -0.00005 -0.00005 0.98652 D33 3.10441 0.00000 0.00000 0.00003 0.00003 3.10443 D34 0.98662 0.00000 0.00000 -0.00014 -0.00014 0.98648 D35 -1.03373 0.00000 0.00000 -0.00002 -0.00002 -1.03374 D36 -1.59219 0.00000 0.00000 -0.00002 -0.00002 -1.59221 D37 0.31542 0.00000 0.00000 0.00023 0.00023 0.31564 D38 2.87121 -0.00001 0.00000 -0.00015 -0.00015 2.87106 D39 1.19499 0.00000 0.00000 -0.00007 -0.00007 1.19493 D40 3.10260 0.00000 0.00000 0.00017 0.00017 3.10278 D41 -0.62479 -0.00001 0.00000 -0.00021 -0.00021 -0.62499 D42 1.59230 0.00000 0.00000 -0.00001 -0.00001 1.59230 D43 -2.87091 -0.00001 0.00000 -0.00012 -0.00012 -2.87104 D44 -0.31548 0.00000 0.00000 -0.00002 -0.00002 -0.31550 D45 -1.19487 0.00000 0.00000 0.00003 0.00003 -1.19484 D46 0.62510 -0.00001 0.00000 -0.00009 -0.00009 0.62501 D47 -3.10265 0.00000 0.00000 0.00002 0.00002 -3.10264 D48 0.38263 0.00000 0.00000 0.00003 0.00003 0.38267 D49 -1.53744 0.00000 0.00000 -0.00010 -0.00010 -1.53754 D50 2.16184 0.00001 0.00000 0.00024 0.00024 2.16208 D51 2.24439 0.00000 0.00000 0.00009 0.00009 2.24448 D52 -1.45408 -0.00001 0.00000 -0.00024 -0.00024 -1.45432 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.786715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -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(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5458 -DE/DX = 0.0 ! ! R9 R(5,12) 2.5457 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1898 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1927 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5045 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8765 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8426 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4899 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8183 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5729 -DE/DX = 0.0 ! ! A10 A(5,3,11) 96.4394 -DE/DX = 0.0 ! ! A11 A(5,3,13) 122.6678 -DE/DX = 0.0 ! ! A12 A(3,5,12) 73.021 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8765 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0077 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.8455 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8215 -DE/DX = 0.0 ! ! A17 A(7,6,14) 96.4359 -DE/DX = 0.0 ! ! A18 A(8,6,14) 100.5682 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1946 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.4989 -DE/DX = 0.0 ! ! A22 A(3,11,9) 101.8485 -DE/DX = 0.0 ! ! A23 A(3,11,12) 100.5612 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0095 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8758 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8244 -DE/DX = 0.0 ! ! A27 A(5,12,11) 69.542 -DE/DX = 0.0 ! ! A28 A(4,13,11) 73.0264 -DE/DX = 0.0 ! ! A29 A(6,14,9) 101.8517 -DE/DX = 0.0 ! ! A30 A(6,14,15) 96.4426 -DE/DX = 0.0 ! ! A31 A(6,14,16) 100.5679 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8664 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0089 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8233 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0808 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5025 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2267 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0974 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7811 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.7971 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4736 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.603 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -164.4984 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -18.0703 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 91.2333 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 35.8019 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -177.7701 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -68.4665 -DE/DX = 0.0 ! ! D15 D(1,3,5,12) 128.5929 -DE/DX = 0.0 ! ! D16 D(4,3,5,12) -83.3263 -DE/DX = 0.0 ! ! D17 D(11,3,5,12) 21.2496 -DE/DX = 0.0 ! ! D18 D(13,3,5,12) 17.172 -DE/DX = 0.0 ! ! D19 D(1,3,11,9) -54.9841 -DE/DX = 0.0 ! ! D20 D(1,3,11,12) -177.8835 -DE/DX = 0.0 ! ! D21 D(4,3,11,9) -177.8841 -DE/DX = 0.0 ! ! D22 D(4,3,11,12) 59.2165 -DE/DX = 0.0 ! ! D23 D(5,3,11,9) 66.3633 -DE/DX = 0.0 ! ! D24 D(5,3,11,12) -56.5361 -DE/DX = 0.0 ! ! D25 D(11,4,13,3) 46.2055 -DE/DX = 0.0 ! ! D26 D(3,5,12,11) -46.2054 -DE/DX = 0.0 ! ! D27 D(1,6,14,9) 54.9705 -DE/DX = 0.0 ! ! D28 D(1,6,14,15) -66.3695 -DE/DX = 0.0 ! ! D29 D(1,6,14,16) 177.8728 -DE/DX = 0.0 ! ! D30 D(7,6,14,9) -66.3765 -DE/DX = 0.0 ! ! D31 D(7,6,14,15) 172.2835 -DE/DX = 0.0 ! ! D32 D(7,6,14,16) 56.5259 -DE/DX = 0.0 ! ! D33 D(8,6,14,9) 177.8694 -DE/DX = 0.0 ! ! D34 D(8,6,14,15) 56.5294 -DE/DX = 0.0 ! ! D35 D(8,6,14,16) -59.2282 -DE/DX = 0.0 ! ! D36 D(10,9,11,3) -91.2259 -DE/DX = 0.0 ! ! D37 D(10,9,11,12) 18.072 -DE/DX = 0.0 ! ! D38 D(10,9,11,13) 164.5084 -DE/DX = 0.0 ! ! D39 D(14,9,11,3) 68.4681 -DE/DX = 0.0 ! ! D40 D(14,9,11,12) 177.766 -DE/DX = 0.0 ! ! D41 D(14,9,11,13) -35.7976 -DE/DX = 0.0 ! ! D42 D(10,9,14,6) 91.2322 -DE/DX = 0.0 ! ! D43 D(10,9,14,15) -164.4912 -DE/DX = 0.0 ! ! D44 D(10,9,14,16) -18.0756 -DE/DX = 0.0 ! ! D45 D(11,9,14,6) -68.4612 -DE/DX = 0.0 ! ! D46 D(11,9,14,15) 35.8154 -DE/DX = 0.0 ! ! D47 D(11,9,14,16) -177.7689 -DE/DX = 0.0 ! ! D48 D(3,11,12,5) 21.9233 -DE/DX = 0.0 ! ! D49 D(9,11,12,5) -88.0886 -DE/DX = 0.0 ! ! D50 D(13,11,12,5) 123.8642 -DE/DX = 0.0 ! ! D51 D(9,11,13,4) 128.5938 -DE/DX = 0.0 ! ! D52 D(12,11,13,4) -83.3129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167391 1.332763 0.455015 2 1 0 -1.996952 2.323697 0.837715 3 6 0 -1.062347 0.545004 0.157672 4 1 0 -0.106689 0.807110 0.576931 5 1 0 -1.200381 -0.511311 0.019318 6 6 0 -3.406511 1.049921 -0.105845 7 1 0 -3.684189 0.023678 -0.259822 8 1 0 -4.237985 1.697065 0.112361 9 6 0 -1.987008 0.706266 -2.349202 10 1 0 -2.157284 -0.284682 -2.731921 11 6 0 -0.747934 0.989235 -1.788189 12 1 0 0.083648 0.342216 -2.006315 13 1 0 -0.470450 2.015510 -1.634026 14 6 0 -3.092078 1.493895 -2.051801 15 1 0 -2.953977 2.550223 -1.913644 16 1 0 -4.047749 1.231679 -2.470949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389280 2.121248 0.000000 4 H 2.130180 2.437445 1.075993 0.000000 5 H 2.127334 3.056398 1.074243 1.801480 0.000000 6 C 1.389238 2.121242 2.412361 3.378456 2.705572 7 H 2.127293 3.056378 2.705575 3.756651 2.556058 8 H 2.130138 2.437424 3.378458 4.251524 3.756677 9 C 2.879006 3.573881 2.676830 3.479659 2.776898 10 H 3.573905 4.423986 3.199533 4.042951 2.921702 11 C 2.676721 3.199407 2.020538 2.457266 2.392370 12 H 3.479441 4.042730 2.457085 2.631637 2.545669 13 H 2.776661 2.921420 2.392261 2.545758 3.106634 14 C 2.676778 3.199559 3.146740 4.036639 3.448029 15 H 2.776953 2.921846 3.448117 4.165147 4.022987 16 H 3.479545 4.042961 4.036557 5.000178 4.164967 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075993 1.801510 0.000000 9 C 2.676890 2.777023 3.479637 0.000000 10 H 3.199689 2.921951 4.043091 1.075846 0.000000 11 C 3.146744 3.448159 4.036530 1.389285 2.121264 12 H 4.036563 4.165129 5.000092 2.130193 2.437474 13 H 3.447920 4.022928 4.164805 2.127333 3.056414 14 C 2.020576 2.392347 2.457230 1.389240 2.121260 15 H 2.392452 3.106729 2.545830 2.127185 3.056302 16 H 2.457222 2.545688 2.631780 2.130149 2.437481 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074246 1.801537 0.000000 14 C 2.412299 3.378413 2.705467 0.000000 15 H 2.705374 3.756467 2.555780 1.074238 0.000000 16 H 3.378420 4.251526 3.756581 1.075987 1.801523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412419 -0.000246 -0.277716 2 1 0 -1.804187 -0.000241 -1.279702 3 6 0 -0.977303 1.206001 0.256832 4 1 0 -1.301252 2.125552 -0.198408 5 1 0 -0.823075 1.277821 1.317517 6 6 0 -0.976929 -1.206360 0.256719 7 1 0 -0.822752 -1.278237 1.317403 8 1 0 -1.300441 -2.125971 -0.198709 9 6 0 1.412501 0.000256 0.277713 10 1 0 1.804306 0.000411 1.279678 11 6 0 0.976850 1.206316 -0.256836 12 1 0 1.300290 2.126014 0.198448 13 1 0 0.822468 1.278018 -1.317509 14 6 0 0.977329 -1.205983 -0.256703 15 1 0 0.823302 -1.277761 -1.317415 16 1 0 1.301169 -2.125511 0.198648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907069 4.0335673 2.4716361 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88002 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14692 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48859 1.61265 1.62745 1.67685 Alpha virt. eigenvalues -- 1.77719 1.95834 2.00061 2.28239 2.30809 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303748 0.407689 0.438443 -0.044482 -0.049727 0.438464 2 H 0.407689 0.468718 -0.042375 -0.002378 0.002274 -0.042373 3 C 0.438443 -0.042375 5.373113 0.387643 0.397081 -0.112842 4 H -0.044482 -0.002378 0.387643 0.471759 -0.024077 0.003385 5 H -0.049727 0.002274 0.397081 -0.024077 0.474386 0.000555 6 C 0.438464 -0.042373 -0.112842 0.003385 0.000555 5.373076 7 H -0.049731 0.002274 0.000554 -0.000042 0.001854 0.397089 8 H -0.044488 -0.002378 0.003385 -0.000062 -0.000042 0.387646 9 C -0.052658 0.000010 -0.055798 0.001083 -0.006384 -0.055790 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055810 0.000216 0.093336 -0.010546 -0.020994 -0.018449 12 H 0.001083 -0.000016 -0.010553 -0.000292 -0.000563 0.000187 13 H -0.006390 0.000398 -0.021003 -0.000562 0.000959 0.000461 14 C -0.055800 0.000217 -0.018450 0.000187 0.000461 0.093300 15 H -0.006386 0.000397 0.000460 -0.000011 -0.000005 -0.020990 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049731 -0.044488 -0.052658 0.000010 -0.055810 0.001083 2 H 0.002274 -0.002378 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003385 -0.055798 0.000216 0.093336 -0.010553 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010546 -0.000292 5 H 0.001854 -0.000042 -0.006384 0.000398 -0.020994 -0.000563 6 C 0.397089 0.387646 -0.055790 0.000217 -0.018449 0.000187 7 H 0.474376 -0.024074 -0.006384 0.000397 0.000460 -0.000011 8 H -0.024074 0.471754 0.001083 -0.000016 0.000187 0.000000 9 C -0.006384 0.001083 5.303762 0.407689 0.438455 -0.044479 10 H 0.000397 -0.000016 0.407689 0.468722 -0.042373 -0.002377 11 C 0.000460 0.000187 0.438455 -0.042373 5.373096 0.387643 12 H -0.000011 0.000000 -0.044479 -0.002377 0.387643 0.471742 13 H -0.000005 -0.000011 -0.049728 0.002274 0.397084 -0.024069 14 C -0.020993 -0.010544 0.438453 -0.042371 -0.112865 0.003386 15 H 0.000958 -0.000562 -0.049751 0.002275 0.000553 -0.000042 16 H -0.000563 -0.000292 -0.044482 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006390 -0.055800 -0.006386 0.001083 2 H 0.000398 0.000217 0.000397 -0.000016 3 C -0.021003 -0.018450 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093300 -0.020990 -0.010548 7 H -0.000005 -0.020993 0.000958 -0.000563 8 H -0.000011 -0.010544 -0.000562 -0.000292 9 C -0.049728 0.438453 -0.049751 -0.044482 10 H 0.002274 -0.042371 0.002275 -0.002378 11 C 0.397084 -0.112865 0.000553 0.003386 12 H -0.024069 0.003386 -0.000042 -0.000062 13 H 0.474384 0.000557 0.001856 -0.000042 14 C 0.000557 5.373099 0.397090 0.387648 15 H 0.001856 0.397090 0.474400 -0.024072 16 H -0.000042 0.387648 -0.024072 0.471751 Mulliken charges: 1 1 C -0.225048 2 H 0.207339 3 C -0.433396 4 H 0.218411 5 H 0.223833 6 C -0.433388 7 H 0.223839 8 H 0.218414 9 C -0.225081 10 H 0.207329 11 C -0.433378 12 H 0.218423 13 H 0.223837 14 C -0.433376 15 H 0.223829 16 H 0.218412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008849 6 C 0.008865 9 C -0.017752 11 C 0.008882 14 C 0.008866 Electronic spatial extent (au): = 569.8911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6420 ZZ= -36.8760 XY= -0.0019 XZ= 2.0251 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3224 ZZ= 2.0883 XY= -0.0019 XZ= 2.0251 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0007 ZZZ= -0.0001 XYY= -0.0009 XXY= -0.0001 XXZ= 0.0002 XZZ= -0.0002 YZZ= -0.0003 YYZ= 0.0011 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6557 YYYY= -308.2121 ZZZZ= -86.4995 XXXY= -0.0133 XXXZ= 13.2360 YYYX= -0.0050 YYYZ= 0.0028 ZZZX= 2.6540 ZZZY= 0.0003 XXYY= -111.4821 XXZZ= -73.4642 YYZZ= -68.8252 XXYZ= 0.0017 YYXZ= 4.0259 ZZXY= -0.0008 N-N= 2.317585275896D+02 E-N=-1.001857907763D+03 KE= 2.312267000957D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|CYK13|13-Oct-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||2-3-1 cha ir opt||0,1|C,-2.1673909214,1.3327633805,0.4550152692|H,-1.9969518193, 2.3236972696,0.8377148033|C,-1.0623472199,0.5450041746,0.1576716482|H, -0.1066890677,0.8071102767,0.5769310496|H,-1.2003814622,-0.5113112599, 0.0193182108|C,-3.4065107277,1.0499207884,-0.1058451089|H,-3.684188859 4,0.0236775936,-0.2598220007|H,-4.2379852585,1.6970654886,0.1123608341 |C,-1.9870079943,0.7062655976,-2.3492022069|H,-2.1572836895,-0.2846822 295,-2.7319210809|C,-0.7479337498,0.989235237,-1.7881892871|H,0.083648 1404,0.3422157869,-2.0063148655|H,-0.4704497604,2.0155100601,-1.634026 3884|C,-3.0920782621,1.4938953779,-2.0518014351|H,-2.9539767927,2.5502 225135,-1.913643647|H,-4.0477486056,1.2316789943,-2.4709493547||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=2.673e-009|RMSF=1.06 3e-005|Dipole=0.0000422,-0.0000023,0.000133|Quadrupole=2.2899494,1.675 041,-3.9649904,-0.3148483,0.9989142,1.2774197|PG=C01 [X(C6H10)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:08:00 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" --------------- 2-3-1 chair opt --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1673909214,1.3327633805,0.4550152692 H,0,-1.9969518193,2.3236972696,0.8377148033 C,0,-1.0623472199,0.5450041746,0.1576716482 H,0,-0.1066890677,0.8071102767,0.5769310496 H,0,-1.2003814622,-0.5113112599,0.0193182108 C,0,-3.4065107277,1.0499207884,-0.1058451089 H,0,-3.6841888594,0.0236775936,-0.2598220007 H,0,-4.2379852585,1.6970654886,0.1123608341 C,0,-1.9870079943,0.7062655976,-2.3492022069 H,0,-2.1572836895,-0.2846822295,-2.7319210809 C,0,-0.7479337498,0.989235237,-1.7881892871 H,0,0.0836481404,0.3422157869,-2.0063148655 H,0,-0.4704497604,2.0155100601,-1.6340263884 C,0,-3.0920782621,1.4938953779,-2.0518014351 H,0,-2.9539767927,2.5502225135,-1.913643647 H,0,-4.0477486056,1.2316789943,-2.4709493547 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3923 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.5458 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.5457 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1898 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1927 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5045 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.008 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8765 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8426 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.4899 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8183 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.5729 calculate D2E/DX2 analytically ! ! A10 A(5,3,11) 96.4394 calculate D2E/DX2 analytically ! ! A11 A(5,3,13) 122.6678 calculate D2E/DX2 analytically ! ! A12 A(3,5,12) 73.021 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 118.8765 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 119.0077 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 101.8455 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8215 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 96.4359 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 100.5682 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.1914 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.1946 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.4989 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 101.8485 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 100.5612 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0095 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8758 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8244 calculate D2E/DX2 analytically ! ! A27 A(5,12,11) 69.542 calculate D2E/DX2 analytically ! ! A28 A(4,13,11) 73.0264 calculate D2E/DX2 analytically ! ! A29 A(6,14,9) 101.8517 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 96.4426 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 100.5679 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 118.8664 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 119.0089 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8233 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0808 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5025 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2267 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -67.0974 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7811 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.7971 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.4736 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 92.603 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -164.4984 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -18.0703 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 91.2333 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 35.8019 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) -177.7701 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -68.4665 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,12) 128.5929 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,12) -83.3263 calculate D2E/DX2 analytically ! ! D17 D(11,3,5,12) 21.2496 calculate D2E/DX2 analytically ! ! D18 D(13,3,5,12) 17.172 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,9) -54.9841 calculate D2E/DX2 analytically ! ! D20 D(1,3,11,12) -177.8835 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,9) -177.8841 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,12) 59.2165 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,9) 66.3633 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,12) -56.5361 calculate D2E/DX2 analytically ! ! D25 D(11,4,13,3) 46.2055 calculate D2E/DX2 analytically ! ! D26 D(3,5,12,11) -46.2054 calculate D2E/DX2 analytically ! ! D27 D(1,6,14,9) 54.9705 calculate D2E/DX2 analytically ! ! D28 D(1,6,14,15) -66.3695 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,16) 177.8728 calculate D2E/DX2 analytically ! ! D30 D(7,6,14,9) -66.3765 calculate D2E/DX2 analytically ! ! D31 D(7,6,14,15) 172.2835 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,16) 56.5259 calculate D2E/DX2 analytically ! ! D33 D(8,6,14,9) 177.8694 calculate D2E/DX2 analytically ! ! D34 D(8,6,14,15) 56.5294 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,16) -59.2282 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,3) -91.2259 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,12) 18.072 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,13) 164.5084 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,3) 68.4681 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,12) 177.766 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,13) -35.7976 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,6) 91.2322 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,15) -164.4912 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,16) -18.0756 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,6) -68.4612 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,15) 35.8154 calculate D2E/DX2 analytically ! ! D47 D(11,9,14,16) -177.7689 calculate D2E/DX2 analytically ! ! D48 D(3,11,12,5) 21.9233 calculate D2E/DX2 analytically ! ! D49 D(9,11,12,5) -88.0886 calculate D2E/DX2 analytically ! ! D50 D(13,11,12,5) 123.8642 calculate D2E/DX2 analytically ! ! D51 D(9,11,13,4) 128.5938 calculate D2E/DX2 analytically ! ! D52 D(12,11,13,4) -83.3129 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 -2.167391 1.332763 0.455015 2 1 0 -1.996952 2.323697 0.837715 3 6 0 -1.062347 0.545004 0.157672 4 1 0 -0.106689 0.807110 0.576931 5 1 0 -1.200381 -0.511311 0.019318 6 6 0 -3.406511 1.049921 -0.105845 7 1 0 -3.684189 0.023678 -0.259822 8 1 0 -4.237985 1.697065 0.112361 9 6 0 -1.987008 0.706266 -2.349202 10 1 0 -2.157284 -0.284682 -2.731921 11 6 0 -0.747934 0.989235 -1.788189 12 1 0 0.083648 0.342216 -2.006315 13 1 0 -0.470450 2.015510 -1.634026 14 6 0 -3.092078 1.493895 -2.051801 15 1 0 -2.953977 2.550223 -1.913644 16 1 0 -4.047749 1.231679 -2.470949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389280 2.121248 0.000000 4 H 2.130180 2.437445 1.075993 0.000000 5 H 2.127334 3.056398 1.074243 1.801480 0.000000 6 C 1.389238 2.121242 2.412361 3.378456 2.705572 7 H 2.127293 3.056378 2.705575 3.756651 2.556058 8 H 2.130138 2.437424 3.378458 4.251524 3.756677 9 C 2.879006 3.573881 2.676830 3.479659 2.776898 10 H 3.573905 4.423986 3.199533 4.042951 2.921702 11 C 2.676721 3.199407 2.020538 2.457266 2.392370 12 H 3.479441 4.042730 2.457085 2.631637 2.545669 13 H 2.776661 2.921420 2.392261 2.545758 3.106634 14 C 2.676778 3.199559 3.146740 4.036639 3.448029 15 H 2.776953 2.921846 3.448117 4.165147 4.022987 16 H 3.479545 4.042961 4.036557 5.000178 4.164967 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075993 1.801510 0.000000 9 C 2.676890 2.777023 3.479637 0.000000 10 H 3.199689 2.921951 4.043091 1.075846 0.000000 11 C 3.146744 3.448159 4.036530 1.389285 2.121264 12 H 4.036563 4.165129 5.000092 2.130193 2.437474 13 H 3.447920 4.022928 4.164805 2.127333 3.056414 14 C 2.020576 2.392347 2.457230 1.389240 2.121260 15 H 2.392452 3.106729 2.545830 2.127185 3.056302 16 H 2.457222 2.545688 2.631780 2.130149 2.437481 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074246 1.801537 0.000000 14 C 2.412299 3.378413 2.705467 0.000000 15 H 2.705374 3.756467 2.555780 1.074238 0.000000 16 H 3.378420 4.251526 3.756581 1.075987 1.801523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412419 -0.000246 -0.277716 2 1 0 -1.804187 -0.000241 -1.279702 3 6 0 -0.977303 1.206001 0.256832 4 1 0 -1.301252 2.125552 -0.198408 5 1 0 -0.823075 1.277821 1.317517 6 6 0 -0.976929 -1.206360 0.256719 7 1 0 -0.822752 -1.278237 1.317403 8 1 0 -1.300441 -2.125971 -0.198709 9 6 0 1.412501 0.000256 0.277713 10 1 0 1.804306 0.000411 1.279678 11 6 0 0.976850 1.206316 -0.256836 12 1 0 1.300290 2.126014 0.198448 13 1 0 0.822468 1.278018 -1.317509 14 6 0 0.977329 -1.205983 -0.256703 15 1 0 0.823302 -1.277761 -1.317415 16 1 0 1.301169 -2.125511 0.198648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907069 4.0335673 2.4716361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7585275896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-3-1 chair opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322463 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.67D-12 7.09D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.03D-13 2.78D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.52D-14 7.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88002 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14692 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48859 1.61265 1.62745 1.67685 Alpha virt. eigenvalues -- 1.77719 1.95834 2.00061 2.28239 2.30809 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303748 0.407689 0.438443 -0.044482 -0.049727 0.438464 2 H 0.407689 0.468718 -0.042375 -0.002378 0.002274 -0.042373 3 C 0.438443 -0.042375 5.373113 0.387643 0.397081 -0.112842 4 H -0.044482 -0.002378 0.387643 0.471759 -0.024077 0.003385 5 H -0.049727 0.002274 0.397081 -0.024077 0.474386 0.000555 6 C 0.438464 -0.042373 -0.112842 0.003385 0.000555 5.373076 7 H -0.049731 0.002274 0.000554 -0.000042 0.001854 0.397089 8 H -0.044488 -0.002378 0.003385 -0.000062 -0.000042 0.387646 9 C -0.052658 0.000010 -0.055798 0.001083 -0.006384 -0.055790 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055810 0.000216 0.093336 -0.010546 -0.020994 -0.018449 12 H 0.001083 -0.000016 -0.010553 -0.000292 -0.000563 0.000187 13 H -0.006390 0.000398 -0.021003 -0.000562 0.000959 0.000461 14 C -0.055800 0.000217 -0.018450 0.000187 0.000461 0.093300 15 H -0.006386 0.000397 0.000460 -0.000011 -0.000005 -0.020990 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049731 -0.044488 -0.052658 0.000010 -0.055810 0.001083 2 H 0.002274 -0.002378 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003385 -0.055798 0.000216 0.093336 -0.010553 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010546 -0.000292 5 H 0.001854 -0.000042 -0.006384 0.000398 -0.020994 -0.000563 6 C 0.397089 0.387646 -0.055790 0.000217 -0.018449 0.000187 7 H 0.474376 -0.024074 -0.006384 0.000397 0.000460 -0.000011 8 H -0.024074 0.471754 0.001083 -0.000016 0.000187 0.000000 9 C -0.006384 0.001083 5.303762 0.407689 0.438455 -0.044479 10 H 0.000397 -0.000016 0.407689 0.468722 -0.042373 -0.002377 11 C 0.000460 0.000187 0.438455 -0.042373 5.373096 0.387643 12 H -0.000011 0.000000 -0.044479 -0.002377 0.387643 0.471742 13 H -0.000005 -0.000011 -0.049728 0.002274 0.397084 -0.024069 14 C -0.020993 -0.010544 0.438453 -0.042371 -0.112865 0.003386 15 H 0.000958 -0.000562 -0.049751 0.002275 0.000553 -0.000042 16 H -0.000563 -0.000292 -0.044482 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006390 -0.055800 -0.006386 0.001083 2 H 0.000398 0.000217 0.000397 -0.000016 3 C -0.021003 -0.018450 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093300 -0.020990 -0.010548 7 H -0.000005 -0.020993 0.000958 -0.000563 8 H -0.000011 -0.010544 -0.000562 -0.000292 9 C -0.049728 0.438453 -0.049751 -0.044482 10 H 0.002274 -0.042371 0.002275 -0.002378 11 C 0.397084 -0.112865 0.000553 0.003386 12 H -0.024069 0.003386 -0.000042 -0.000062 13 H 0.474384 0.000557 0.001856 -0.000042 14 C 0.000557 5.373099 0.397090 0.387648 15 H 0.001856 0.397090 0.474400 -0.024072 16 H -0.000042 0.387648 -0.024072 0.471751 Mulliken charges: 1 1 C -0.225048 2 H 0.207339 3 C -0.433396 4 H 0.218411 5 H 0.223833 6 C -0.433388 7 H 0.223839 8 H 0.218414 9 C -0.225081 10 H 0.207329 11 C -0.433378 12 H 0.218423 13 H 0.223837 14 C -0.433376 15 H 0.223829 16 H 0.218412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008849 6 C 0.008865 9 C -0.017752 11 C 0.008882 14 C 0.008866 APT charges: 1 1 C -0.212393 2 H 0.027443 3 C 0.084159 4 H 0.018016 5 H -0.009720 6 C 0.084131 7 H -0.009704 8 H 0.018030 9 C -0.212479 10 H 0.027450 11 C 0.084212 12 H 0.018027 13 H -0.009714 14 C 0.084256 15 H -0.009731 16 H 0.018017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184950 3 C 0.092455 6 C 0.092456 9 C -0.185029 11 C 0.092525 14 C 0.092542 Electronic spatial extent (au): = 569.8911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6420 ZZ= -36.8760 XY= -0.0019 XZ= 2.0251 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3224 ZZ= 2.0883 XY= -0.0019 XZ= 2.0251 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0007 ZZZ= -0.0001 XYY= -0.0009 XXY= -0.0001 XXZ= 0.0002 XZZ= -0.0002 YZZ= -0.0003 YYZ= 0.0011 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6557 YYYY= -308.2121 ZZZZ= -86.4995 XXXY= -0.0133 XXXZ= 13.2360 YYYX= -0.0050 YYYZ= 0.0028 ZZZX= 2.6540 ZZZY= 0.0003 XXYY= -111.4821 XXZZ= -73.4642 YYZZ= -68.8252 XXYZ= 0.0017 YYXZ= 4.0259 ZZXY= -0.0008 N-N= 2.317585275896D+02 E-N=-1.001857907835D+03 KE= 2.312267001227D+02 Exact polarizability: 64.159 -0.002 70.941 5.800 0.001 49.766 Approx polarizability: 63.863 -0.001 69.193 7.397 0.001 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9234 -0.7566 -0.0003 0.0003 0.0006 1.0874 Low frequencies --- 2.4255 209.5555 395.9568 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0433923 2.5573037 0.4527288 Diagonal vibrational hyperpolarizability: -0.0096882 0.0056996 -0.0015162 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9234 209.5555 395.9568 Red. masses -- 9.8863 2.2191 6.7657 Frc consts -- 3.8968 0.0574 0.6250 IR Inten -- 5.8516 1.5762 0.0000 Raman Activ -- 0.0000 0.0000 16.9337 Depolar (P) -- 0.3585 0.4702 0.3835 Depolar (U) -- 0.5278 0.6396 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1825 422.0421 497.0982 Red. masses -- 4.3761 1.9980 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0003 6.3570 0.0000 Raman Activ -- 17.2233 0.0007 3.8808 Depolar (P) -- 0.7500 0.7498 0.5425 Depolar (U) -- 0.8571 0.8570 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0732 574.7782 876.1836 Red. masses -- 1.5776 2.6370 1.6029 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2917 0.0000 171.6910 Raman Activ -- 0.0000 36.2002 0.0009 Depolar (P) -- 0.4852 0.7495 0.7168 Depolar (U) -- 0.6534 0.8568 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.12 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 10 11 12 A A A Frequencies -- 876.6472 905.1939 909.6414 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5581 IR Inten -- 0.0163 30.2032 0.0001 Raman Activ -- 9.7510 0.0000 0.7404 Depolar (P) -- 0.7223 0.5959 0.7500 Depolar (U) -- 0.8388 0.7468 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 12 1 -0.30 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 13 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 15 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 -0.30 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1505 1087.1772 1097.1318 Red. masses -- 1.2972 1.9465 1.2732 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4839 0.0000 38.4155 Raman Activ -- 0.0000 36.3765 0.0000 Depolar (P) -- 0.6873 0.1282 0.0966 Depolar (U) -- 0.8147 0.2273 0.1761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4099 1135.3504 1137.2686 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7819 IR Inten -- 0.0000 4.2900 2.7755 Raman Activ -- 3.5580 0.0000 0.0000 Depolar (P) -- 0.7500 0.4041 0.4407 Depolar (U) -- 0.8571 0.5756 0.6117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 4 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 -0.24 -0.12 -0.06 5 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 6 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 7 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 8 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9006 1221.9482 1247.3018 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9758 12.5852 7.7131 Depolar (P) -- 0.6643 0.0861 0.7500 Depolar (U) -- 0.7983 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0952 1367.8382 1391.5568 Red. masses -- 1.3423 1.4595 1.8722 Frc consts -- 1.2697 1.6089 2.1360 IR Inten -- 6.2007 2.9391 0.0000 Raman Activ -- 0.0000 0.0000 23.8801 Depolar (P) -- 0.5446 0.2744 0.2106 Depolar (U) -- 0.7052 0.4307 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8727 1414.4127 1575.2159 Red. masses -- 1.3655 1.9620 1.4006 Frc consts -- 1.6037 2.3126 2.0476 IR Inten -- 0.0002 1.1729 4.9119 Raman Activ -- 26.1122 0.0050 0.0000 Depolar (P) -- 0.7500 0.7487 0.5684 Depolar (U) -- 0.8571 0.8563 0.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 4 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 12 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.08 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9455 1677.7023 1679.4408 Red. masses -- 1.2440 1.4323 1.2232 Frc consts -- 1.8904 2.3753 2.0326 IR Inten -- 0.0000 0.1981 11.5243 Raman Activ -- 18.3205 0.0003 0.0018 Depolar (P) -- 0.7500 0.7498 0.7461 Depolar (U) -- 0.8571 0.8570 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6872 1731.9995 3299.2114 Red. masses -- 1.2186 2.5170 1.0604 Frc consts -- 2.0280 4.4487 6.8007 IR Inten -- 0.0011 0.0000 19.0191 Raman Activ -- 18.7470 3.3361 0.0042 Depolar (P) -- 0.7470 0.7500 0.5024 Depolar (U) -- 0.8552 0.8571 0.6688 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.26 6 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 7 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 8 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.26 14 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.32 -0.16 34 35 36 A A A Frequencies -- 3299.6943 3304.0081 3306.0554 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0008 0.0005 42.1346 Raman Activ -- 48.6491 149.0023 0.0004 Depolar (P) -- 0.7500 0.2687 0.6775 Depolar (U) -- 0.8571 0.4236 0.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 13 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8919 3319.4725 3372.5191 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4694 IR Inten -- 26.5651 0.0016 6.2490 Raman Activ -- 0.0217 320.0455 0.0015 Depolar (P) -- 0.1135 0.1415 0.6230 Depolar (U) -- 0.2039 0.2478 0.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1497 3378.5047 3383.0235 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0007 0.0005 43.2778 Raman Activ -- 124.8596 93.2335 0.0030 Depolar (P) -- 0.6433 0.7500 0.6192 Depolar (U) -- 0.7830 0.8571 0.7648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.10 -0.29 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 8 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.09 -0.28 -0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 16 1 -0.10 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - 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 -- 393.12926 447.43054 730.18079 X 0.99990 -0.00014 0.01382 Y 0.00014 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59071 4.03357 2.47164 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.9 (Joules/Mol) 95.77171 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.69 603.11 607.22 715.21 (Kelvin) 759.78 826.98 1260.63 1261.30 1302.37 1308.77 1466.33 1564.20 1578.53 1593.31 1633.51 1636.27 1676.03 1758.11 1794.59 1823.07 1968.01 2002.14 2031.37 2035.02 2266.38 2310.59 2413.84 2416.34 2418.13 2491.96 4746.82 4747.52 4753.72 4756.67 4772.26 4775.97 4852.30 4860.40 4860.91 4867.41 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814179D-57 -57.089280 -131.452926 Total V=0 0.129357D+14 13.111790 30.191012 Vib (Bot) 0.217135D-69 -69.663270 -160.405606 Vib (Bot) 1 0.947967D+00 -0.023207 -0.053436 Vib (Bot) 2 0.451469D+00 -0.345372 -0.795248 Vib (Bot) 3 0.419147D+00 -0.377634 -0.869534 Vib (Bot) 4 0.415397D+00 -0.381537 -0.878521 Vib (Bot) 5 0.331476D+00 -0.479548 -1.104201 Vib (Bot) 6 0.303397D+00 -0.517989 -1.192713 Vib (Bot) 7 0.266500D+00 -0.574303 -1.322382 Vib (V=0) 0.344985D+01 0.537800 1.238331 Vib (V=0) 1 0.157175D+01 0.196383 0.452188 Vib (V=0) 2 0.117366D+01 0.069544 0.160131 Vib (V=0) 3 0.115244D+01 0.061620 0.141886 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108485D+01 0.035370 0.081442 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108192 11.762047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018137 -0.000015162 0.000026636 2 1 -0.000001940 -0.000000903 -0.000002281 3 6 -0.000013715 0.000013780 -0.000013357 4 1 -0.000000155 0.000003659 -0.000004925 5 1 -0.000004059 0.000003011 0.000000904 6 6 -0.000000580 0.000011435 -0.000016374 7 1 0.000000573 0.000001010 -0.000001178 8 1 -0.000000435 -0.000003558 -0.000000291 9 6 0.000028574 -0.000007104 0.000007201 10 1 -0.000000933 -0.000002804 0.000001816 11 6 -0.000015764 -0.000015760 0.000024287 12 1 0.000006564 0.000006202 -0.000011701 13 1 0.000003726 -0.000006553 -0.000012228 14 6 -0.000000593 0.000005728 -0.000011576 15 1 -0.000016501 0.000002765 0.000014059 16 1 -0.000002897 0.000004256 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028574 RMS 0.000010634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019741 RMS 0.000004846 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 --- -0.05939 0.00495 0.00939 0.01008 0.01351 Eigenvalues --- 0.01473 0.01591 0.01837 0.02616 0.03105 Eigenvalues --- 0.03379 0.03513 0.04761 0.05295 0.05579 Eigenvalues --- 0.05893 0.06196 0.06618 0.06709 0.06766 Eigenvalues --- 0.07754 0.08680 0.09149 0.09831 0.13779 Eigenvalues --- 0.14090 0.16406 0.16964 0.31791 0.33323 Eigenvalues --- 0.35066 0.36064 0.36956 0.38727 0.38936 Eigenvalues --- 0.39170 0.39202 0.39667 0.39817 0.45427 Eigenvalues --- 0.51426 0.54381 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D51 D15 1 -0.56063 0.38315 -0.16114 -0.14925 -0.14309 R15 R3 R9 R2 R14 1 0.14288 0.14223 0.13587 -0.13552 -0.13540 Angle between quadratic step and forces= 54.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009661 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R3 2.62528 0.00001 0.00000 0.00006 0.00006 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 3.81826 -0.00001 0.00000 -0.00020 -0.00020 3.81806 R7 4.52072 0.00000 0.00000 -0.00002 -0.00002 4.52070 R8 4.81079 0.00000 0.00000 -0.00018 -0.00018 4.81060 R9 4.81062 0.00000 0.00000 -0.00001 -0.00001 4.81060 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 3.81834 -0.00001 0.00000 -0.00027 -0.00027 3.81806 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62537 -0.00001 0.00000 -0.00003 -0.00003 2.62534 R15 2.62528 0.00002 0.00000 0.00005 0.00005 2.62534 R16 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R17 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R18 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A2 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A3 2.10320 -0.00001 0.00000 -0.00006 -0.00006 2.10314 A4 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A5 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A6 1.77749 0.00001 0.00000 0.00013 0.00013 1.77762 A7 1.57935 0.00001 0.00000 0.00019 0.00019 1.57954 A8 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A9 1.75533 0.00000 0.00000 -0.00004 -0.00004 1.75528 A10 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A11 2.14096 0.00000 0.00000 -0.00004 -0.00004 2.14092 A12 1.27446 0.00000 0.00000 0.00005 0.00005 1.27451 A13 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A14 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A15 1.77754 0.00001 0.00000 0.00008 0.00008 1.77762 A16 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A17 1.68312 0.00000 0.00000 0.00004 0.00004 1.68316 A18 1.75525 0.00000 0.00000 0.00004 0.00004 1.75528 A19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A20 2.06288 0.00000 0.00000 -0.00006 -0.00006 2.06283 A21 2.10310 0.00001 0.00000 0.00004 0.00004 2.10314 A22 1.77759 0.00000 0.00000 0.00003 0.00003 1.77762 A23 1.75512 0.00001 0.00000 0.00016 0.00016 1.75528 A24 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A25 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A26 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A27 1.21374 -0.00001 0.00000 -0.00011 -0.00011 1.21363 A28 1.27455 0.00000 0.00000 -0.00004 -0.00004 1.27451 A29 1.77765 -0.00001 0.00000 -0.00002 -0.00002 1.77762 A30 1.68324 -0.00001 0.00000 -0.00008 -0.00008 1.68316 A31 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A32 2.07461 0.00001 0.00000 0.00013 0.00013 2.07474 A33 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A34 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 D1 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D2 2.87111 0.00000 0.00000 -0.00008 -0.00008 2.87103 D3 -1.59221 0.00000 0.00000 -0.00004 -0.00004 -1.59224 D4 -1.17107 0.00000 0.00000 -0.00001 -0.00001 -1.17108 D5 3.10287 0.00000 0.00000 -0.00018 -0.00018 3.10268 D6 -0.62478 -0.00001 0.00000 -0.00025 -0.00025 -0.62503 D7 1.19509 0.00000 0.00000 -0.00021 -0.00021 1.19487 D8 1.61623 -0.00001 0.00000 -0.00019 -0.00019 1.61604 D9 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87103 D10 -0.31539 0.00000 0.00000 -0.00018 -0.00018 -0.31556 D11 1.59232 0.00000 0.00000 -0.00008 -0.00008 1.59224 D12 0.62486 0.00000 0.00000 0.00017 0.00017 0.62503 D13 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D14 -1.19497 0.00000 0.00000 0.00009 0.00009 -1.19487 D15 2.24437 0.00001 0.00000 0.00009 0.00009 2.24446 D16 -1.45432 0.00000 0.00000 0.00002 0.00002 -1.45430 D17 0.37088 0.00000 0.00000 -0.00004 -0.00004 0.37084 D18 0.29971 0.00000 0.00000 -0.00011 -0.00011 0.29960 D19 -0.95965 0.00000 0.00000 0.00015 0.00015 -0.95950 D20 -3.10465 0.00000 0.00000 0.00012 0.00012 -3.10453 D21 -3.10466 0.00000 0.00000 0.00013 0.00013 -3.10453 D22 1.03352 0.00000 0.00000 0.00009 0.00009 1.03362 D23 1.15826 0.00000 0.00000 0.00014 0.00014 1.15839 D24 -0.98674 0.00000 0.00000 0.00010 0.00010 -0.98664 D25 0.80644 0.00000 0.00000 -0.00013 -0.00013 0.80631 D26 -0.80644 0.00000 0.00000 0.00012 0.00012 -0.80631 D27 0.95942 0.00000 0.00000 0.00008 0.00008 0.95950 D28 -1.15837 -0.00001 0.00000 -0.00003 -0.00003 -1.15839 D29 3.10447 0.00000 0.00000 0.00007 0.00007 3.10453 D30 -1.15849 0.00000 0.00000 0.00009 0.00009 -1.15839 D31 3.00691 -0.00001 0.00000 -0.00002 -0.00002 3.00690 D32 0.98656 0.00000 0.00000 0.00008 0.00008 0.98664 D33 3.10441 0.00000 0.00000 0.00013 0.00013 3.10453 D34 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D35 -1.03373 0.00000 0.00000 0.00011 0.00011 -1.03362 D36 -1.59219 0.00000 0.00000 -0.00005 -0.00005 -1.59224 D37 0.31542 0.00000 0.00000 0.00015 0.00015 0.31556 D38 2.87121 -0.00001 0.00000 -0.00018 -0.00018 2.87103 D39 1.19499 0.00000 0.00000 -0.00012 -0.00012 1.19487 D40 3.10260 0.00000 0.00000 0.00008 0.00008 3.10268 D41 -0.62479 -0.00001 0.00000 -0.00024 -0.00024 -0.62503 D42 1.59230 0.00000 0.00000 -0.00006 -0.00006 1.59224 D43 -2.87091 -0.00001 0.00000 -0.00012 -0.00012 -2.87103 D44 -0.31548 0.00000 0.00000 -0.00009 -0.00009 -0.31556 D45 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D46 0.62510 -0.00001 0.00000 -0.00007 -0.00007 0.62503 D47 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D48 0.38263 0.00000 0.00000 -0.00001 -0.00001 0.38262 D49 -1.53744 0.00000 0.00000 -0.00014 -0.00014 -1.53758 D50 2.16184 0.00001 0.00000 0.00015 0.00015 2.16199 D51 2.24439 0.00000 0.00000 0.00008 0.00008 2.24446 D52 -1.45408 -0.00001 0.00000 -0.00022 -0.00022 -1.45430 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.484311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -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(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5458 -DE/DX = 0.0 ! ! R9 R(5,12) 2.5457 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1898 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1927 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5045 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8765 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8426 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4899 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8183 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5729 -DE/DX = 0.0 ! ! A10 A(5,3,11) 96.4394 -DE/DX = 0.0 ! ! A11 A(5,3,13) 122.6678 -DE/DX = 0.0 ! ! A12 A(3,5,12) 73.021 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8765 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0077 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.8455 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8215 -DE/DX = 0.0 ! ! A17 A(7,6,14) 96.4359 -DE/DX = 0.0 ! ! A18 A(8,6,14) 100.5682 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1946 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.4989 -DE/DX = 0.0 ! ! A22 A(3,11,9) 101.8485 -DE/DX = 0.0 ! ! A23 A(3,11,12) 100.5612 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0095 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8758 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8244 -DE/DX = 0.0 ! ! A27 A(5,12,11) 69.542 -DE/DX = 0.0 ! ! A28 A(4,13,11) 73.0264 -DE/DX = 0.0 ! ! A29 A(6,14,9) 101.8517 -DE/DX = 0.0 ! ! A30 A(6,14,15) 96.4426 -DE/DX = 0.0 ! ! A31 A(6,14,16) 100.5679 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8664 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0089 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8233 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0808 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5025 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2267 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0974 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7811 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.7971 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4736 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.603 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -164.4984 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -18.0703 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 91.2333 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 35.8019 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -177.7701 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -68.4665 -DE/DX = 0.0 ! ! D15 D(1,3,5,12) 128.5929 -DE/DX = 0.0 ! ! D16 D(4,3,5,12) -83.3263 -DE/DX = 0.0 ! ! D17 D(11,3,5,12) 21.2496 -DE/DX = 0.0 ! ! D18 D(13,3,5,12) 17.172 -DE/DX = 0.0 ! ! D19 D(1,3,11,9) -54.9841 -DE/DX = 0.0 ! ! D20 D(1,3,11,12) -177.8835 -DE/DX = 0.0 ! ! D21 D(4,3,11,9) -177.8841 -DE/DX = 0.0 ! ! D22 D(4,3,11,12) 59.2165 -DE/DX = 0.0 ! ! D23 D(5,3,11,9) 66.3633 -DE/DX = 0.0 ! ! D24 D(5,3,11,12) -56.5361 -DE/DX = 0.0 ! ! D25 D(11,4,13,3) 46.2055 -DE/DX = 0.0 ! ! D26 D(3,5,12,11) -46.2054 -DE/DX = 0.0 ! ! D27 D(1,6,14,9) 54.9705 -DE/DX = 0.0 ! ! D28 D(1,6,14,15) -66.3695 -DE/DX = 0.0 ! ! D29 D(1,6,14,16) 177.8728 -DE/DX = 0.0 ! ! D30 D(7,6,14,9) -66.3765 -DE/DX = 0.0 ! ! D31 D(7,6,14,15) 172.2835 -DE/DX = 0.0 ! ! D32 D(7,6,14,16) 56.5259 -DE/DX = 0.0 ! ! D33 D(8,6,14,9) 177.8694 -DE/DX = 0.0 ! ! D34 D(8,6,14,15) 56.5294 -DE/DX = 0.0 ! ! D35 D(8,6,14,16) -59.2282 -DE/DX = 0.0 ! ! D36 D(10,9,11,3) -91.2259 -DE/DX = 0.0 ! ! D37 D(10,9,11,12) 18.072 -DE/DX = 0.0 ! ! D38 D(10,9,11,13) 164.5084 -DE/DX = 0.0 ! ! D39 D(14,9,11,3) 68.4681 -DE/DX = 0.0 ! ! D40 D(14,9,11,12) 177.766 -DE/DX = 0.0 ! ! D41 D(14,9,11,13) -35.7976 -DE/DX = 0.0 ! ! D42 D(10,9,14,6) 91.2322 -DE/DX = 0.0 ! ! D43 D(10,9,14,15) -164.4912 -DE/DX = 0.0 ! ! D44 D(10,9,14,16) -18.0756 -DE/DX = 0.0 ! ! D45 D(11,9,14,6) -68.4612 -DE/DX = 0.0 ! ! D46 D(11,9,14,15) 35.8154 -DE/DX = 0.0 ! ! D47 D(11,9,14,16) -177.7689 -DE/DX = 0.0 ! ! D48 D(3,11,12,5) 21.9233 -DE/DX = 0.0 ! ! D49 D(9,11,12,5) -88.0886 -DE/DX = 0.0 ! ! D50 D(13,11,12,5) 123.8642 -DE/DX = 0.0 ! ! D51 D(9,11,13,4) 128.5938 -DE/DX = 0.0 ! ! D52 D(12,11,13,4) -83.3129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|CYK13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||2-3 -1 chair opt||0,1|C,-2.1673909214,1.3327633805,0.4550152692|H,-1.99695 18193,2.3236972696,0.8377148033|C,-1.0623472199,0.5450041746,0.1576716 482|H,-0.1066890677,0.8071102767,0.5769310496|H,-1.2003814622,-0.51131 12599,0.0193182108|C,-3.4065107277,1.0499207884,-0.1058451089|H,-3.684 1888594,0.0236775936,-0.2598220007|H,-4.2379852585,1.6970654886,0.1123 608341|C,-1.9870079943,0.7062655976,-2.3492022069|H,-2.1572836895,-0.2 846822295,-2.7319210809|C,-0.7479337498,0.989235237,-1.7881892871|H,0. 0836481404,0.3422157869,-2.0063148655|H,-0.4704497604,2.0155100601,-1. 6340263884|C,-3.0920782621,1.4938953779,-2.0518014351|H,-2.9539767927, 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:08:08 2015.