Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4844. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\HF\KK _HF_but_et.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; -------------------- KK_but_et_noeigen_HF -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.26385 0.68444 -0.28555 C 0.40078 1.4095 0.51357 C 0.36661 -1.41861 0.51098 C 1.24615 -0.71292 -0.28781 H 1.85969 1.20226 -1.05425 H 0.0996 1.04428 1.50732 H 0.24022 -2.50042 0.3663 H 1.82618 -1.24296 -1.06025 H 0.3045 2.4954 0.37436 H 0.07944 -1.05 1.50766 C -1.46493 -0.67454 -0.24813 C -1.44694 0.70822 -0.25602 H -1.3191 -1.2327 -1.1842 H -2.01571 -1.21244 0.53795 H -1.98532 1.27011 0.52165 H -1.28256 1.25004 -1.19879 Add virtual bond connecting atoms C11 and C3 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.099 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1209 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.1176 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1003 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1802 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6468 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4006 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.2604 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9962 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 99.2537 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 114.7226 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 88.8259 calculate D2E/DX2 analytically ! ! A9 A(9,2,12) 101.7961 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9932 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 121.226 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 99.43 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 114.7663 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 101.4939 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 88.9271 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.181 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 118.3908 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.6454 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 110.0065 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.6932 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 90.2907 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.065 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9616 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.2414 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 109.8698 calculate D2E/DX2 analytically ! ! A26 A(2,12,15) 90.0551 calculate D2E/DX2 analytically ! ! A27 A(2,12,16) 91.0281 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.0188 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 119.9656 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.3084 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 34.5385 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -169.2047 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -59.741 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -155.6893 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 0.5674 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) 110.0312 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.1253 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 169.7036 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.0215 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.1925 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,11) 52.2777 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,15) 174.4388 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,16) -70.2474 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,11) -69.2252 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,15) 52.9358 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,16) 168.2496 calculate D2E/DX2 analytically ! ! D17 D(9,2,12,11) 175.747 calculate D2E/DX2 analytically ! ! D18 D(9,2,12,15) -62.092 calculate D2E/DX2 analytically ! ! D19 D(9,2,12,16) 53.2218 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) 169.0061 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) -0.6972 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,1) -34.7095 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,8) 155.5872 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,1) 59.7924 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,8) -109.9108 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -51.4049 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 71.1155 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,14) -173.6368 calculate D2E/DX2 analytically ! ! D29 D(7,3,11,12) -174.8329 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,13) -52.3124 calculate D2E/DX2 analytically ! ! D31 D(7,3,11,14) 62.9352 calculate D2E/DX2 analytically ! ! D32 D(10,3,11,12) 70.0951 calculate D2E/DX2 analytically ! ! D33 D(10,3,11,13) -167.3844 calculate D2E/DX2 analytically ! ! D34 D(10,3,11,14) -52.1368 calculate D2E/DX2 analytically ! ! D35 D(3,11,12,2) -0.5267 calculate D2E/DX2 analytically ! ! D36 D(3,11,12,15) -102.6486 calculate D2E/DX2 analytically ! ! D37 D(3,11,12,16) 102.7933 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,2) -103.5672 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 154.3109 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -0.2473 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,2) 101.9546 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -0.1673 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -154.7255 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 1.263848 0.684438 -0.285546 2 6 0 0.400776 1.409499 0.513571 3 6 0 0.366607 -1.418611 0.510980 4 6 0 1.246151 -0.712923 -0.287813 5 1 0 1.859691 1.202256 -1.054246 6 1 0 0.099595 1.044280 1.507322 7 1 0 0.240220 -2.500423 0.366304 8 1 0 1.826184 -1.242963 -1.060255 9 1 0 0.304503 2.495397 0.374357 10 1 0 0.079435 -1.050002 1.507663 11 6 0 -1.464930 -0.674543 -0.248127 12 6 0 -1.446941 0.708215 -0.256023 13 1 0 -1.319097 -1.232704 -1.184200 14 1 0 -2.015707 -1.212443 0.537946 15 1 0 -1.985324 1.270108 0.521648 16 1 0 -1.282564 1.250043 -1.198791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381736 0.000000 3 C 2.421221 2.828318 0.000000 4 C 1.397475 2.421064 1.381906 0.000000 5 H 1.101846 2.151612 3.398261 2.152153 0.000000 6 H 2.167798 1.100743 2.670173 2.761315 3.111997 7 H 3.408234 3.915987 1.098737 2.152887 4.283746 8 H 2.152039 3.397686 2.151743 1.101838 2.445456 9 H 2.152995 1.099010 3.916884 3.408590 2.476233 10 H 2.761651 2.672195 1.100780 2.167621 3.847773 11 C 3.048682 2.899013 2.117642 2.711643 3.901962 12 C 2.711054 2.120880 2.898386 3.045224 3.437303 13 H 3.339853 3.580730 2.397873 2.766619 4.006321 14 H 3.877084 3.565749 2.391370 3.401634 4.835758 15 H 3.398778 2.390182 3.572241 3.876863 4.155982 16 H 2.763718 2.406500 3.572785 3.328290 3.145941 6 7 8 9 10 6 H 0.000000 7 H 3.726475 0.000000 8 H 3.847732 2.476198 0.000000 9 H 1.852387 4.996240 4.283569 0.000000 10 H 2.094379 1.852640 3.111683 3.728926 0.000000 11 C 2.912678 2.572722 3.437162 3.683327 2.368297 12 C 2.369409 3.678201 3.894513 2.580495 2.920914 13 H 3.800215 2.538236 3.147739 4.354758 3.038980 14 H 3.241449 2.603375 4.161166 4.377010 2.314381 15 H 2.317205 4.381105 4.831722 2.601218 3.258583 16 H 3.045612 4.339860 3.987303 2.558219 3.803964 11 12 13 14 15 11 C 0.000000 12 C 1.382898 0.000000 13 H 1.099565 2.155232 0.000000 14 H 1.100274 2.154718 1.857811 0.000000 15 H 2.155233 1.100160 3.101265 2.482790 0.000000 16 H 2.154310 1.099731 2.483059 3.101224 1.858544 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 -1.263847 -0.684439 -0.285546 2 6 0 -0.400775 -1.409499 0.513571 3 6 0 -0.366608 1.418611 0.510980 4 6 0 -1.246152 0.712922 -0.287813 5 1 0 -1.859690 -1.202258 -1.054246 6 1 0 -0.099594 -1.044280 1.507322 7 1 0 -0.240223 2.500423 0.366304 8 1 0 -1.826185 1.242961 -1.060255 9 1 0 -0.304500 -2.495397 0.374357 10 1 0 -0.079436 1.050002 1.507663 11 6 0 1.464929 0.674544 -0.248127 12 6 0 1.446942 -0.708214 -0.256023 13 1 0 1.319096 1.232705 -1.184200 14 1 0 2.015706 1.212445 0.537946 15 1 0 1.985325 -1.270106 0.521648 16 1 0 1.282565 -1.250042 -1.198791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767094 3.8582295 2.4542101 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 228.6263142416 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= 5.81D-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=4724322. 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) = -231.597529954 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0036 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=4700557. 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= 6.45D-02 9.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 6.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-12 3.02D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 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 -- -11.18142 -11.18090 -11.17058 -11.17023 -11.15924 Alpha occ. eigenvalues -- -11.15879 -1.09666 -1.00874 -0.97529 -0.84217 Alpha occ. eigenvalues -- -0.78640 -0.70157 -0.66791 -0.63584 -0.58632 Alpha occ. eigenvalues -- -0.56313 -0.55806 -0.51218 -0.50023 -0.47618 Alpha occ. eigenvalues -- -0.47191 -0.30531 -0.29474 Alpha virt. eigenvalues -- 0.14770 0.17391 0.25617 0.27305 0.30557 Alpha virt. eigenvalues -- 0.31953 0.32695 0.33667 0.35058 0.38784 Alpha virt. eigenvalues -- 0.39000 0.43021 0.43823 0.49106 0.53251 Alpha virt. eigenvalues -- 0.60072 0.65520 0.85345 0.90148 0.93068 Alpha virt. eigenvalues -- 0.97089 0.98991 1.01340 1.02563 1.07173 Alpha virt. eigenvalues -- 1.07739 1.08150 1.11528 1.13252 1.19140 Alpha virt. eigenvalues -- 1.21416 1.28465 1.30393 1.30665 1.31006 Alpha virt. eigenvalues -- 1.35216 1.35705 1.37830 1.40538 1.41778 Alpha virt. eigenvalues -- 1.45594 1.54083 1.57624 1.64077 1.66746 Alpha virt. eigenvalues -- 1.80012 1.91763 1.95076 2.21976 2.38136 Alpha virt. eigenvalues -- 2.80722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251678 0.427847 -0.102770 0.461025 0.402931 -0.051013 2 C 0.427847 5.341672 -0.032371 -0.102732 -0.036750 0.397324 3 C -0.102770 -0.032371 5.343004 0.427868 0.002194 -0.000363 4 C 0.461025 -0.102732 0.427868 5.252120 -0.036680 0.000988 5 H 0.402931 -0.036750 0.002194 -0.036680 0.452889 0.001570 6 H -0.051013 0.397324 -0.000363 0.000988 0.001570 0.470073 7 H 0.003136 0.000218 0.387186 -0.044535 -0.000038 -0.000039 8 H -0.036746 0.002193 -0.036748 0.402947 -0.001602 0.000034 9 H -0.044542 0.387194 0.000218 0.003134 -0.002281 -0.022146 10 H 0.000961 -0.000368 0.397378 -0.051012 0.000034 0.005313 11 C -0.029802 -0.020733 0.092929 -0.044403 0.000010 -0.005292 12 C -0.044160 0.093613 -0.020819 -0.030316 0.001029 -0.023670 13 H 0.001267 0.001232 -0.017243 -0.005359 0.000009 0.000014 14 H 0.000198 0.001453 -0.015883 0.001017 0.000001 0.000254 15 H 0.000984 -0.015988 0.001466 0.000203 -0.000011 -0.001871 16 H -0.005290 -0.016815 0.001227 0.001303 0.000073 0.000872 7 8 9 10 11 12 1 C 0.003136 -0.036746 -0.044542 0.000961 -0.029802 -0.044160 2 C 0.000218 0.002193 0.387194 -0.000368 -0.020733 0.093613 3 C 0.387186 -0.036748 0.000218 0.397378 0.092929 -0.020819 4 C -0.044535 0.402947 0.003134 -0.051012 -0.044403 -0.030316 5 H -0.000038 -0.001602 -0.002281 0.000034 0.000010 0.001029 6 H -0.000039 0.000034 -0.022146 0.005313 -0.005292 -0.023670 7 H 0.473820 -0.002281 -0.000001 -0.022093 -0.008532 0.000655 8 H -0.002281 0.453068 -0.000038 0.001568 0.001050 0.000009 9 H -0.000001 -0.000038 0.473887 -0.000039 0.000642 -0.008308 10 H -0.022093 0.001568 -0.000039 0.469789 -0.023734 -0.005201 11 C -0.008532 0.001050 0.000642 -0.023734 5.381449 0.398913 12 C 0.000655 0.000009 -0.008308 -0.005201 0.398913 5.379563 13 H -0.000301 0.000072 -0.000017 0.000876 0.394717 -0.044423 14 H -0.000142 -0.000011 -0.000014 -0.001879 0.389411 -0.047147 15 H -0.000014 0.000001 -0.000139 0.000241 -0.047074 0.389479 16 H -0.000018 0.000010 -0.000266 0.000014 -0.044645 0.394545 13 14 15 16 1 C 0.001267 0.000198 0.000984 -0.005290 2 C 0.001232 0.001453 -0.015988 -0.016815 3 C -0.017243 -0.015883 0.001466 0.001227 4 C -0.005359 0.001017 0.000203 0.001303 5 H 0.000009 0.000001 -0.000011 0.000073 6 H 0.000014 0.000254 -0.001871 0.000872 7 H -0.000301 -0.000142 -0.000014 -0.000018 8 H 0.000072 -0.000011 0.000001 0.000010 9 H -0.000017 -0.000014 -0.000139 -0.000266 10 H 0.000876 -0.001879 0.000241 0.000014 11 C 0.394717 0.389411 -0.047074 -0.044645 12 C -0.044423 -0.047147 0.389479 0.394545 13 H 0.466537 -0.021777 0.001830 -0.002622 14 H -0.021777 0.480588 -0.002323 0.001854 15 H 0.001830 -0.002323 0.479990 -0.021658 16 H -0.002622 0.001854 -0.021658 0.466578 Mulliken charges: 1 1 C -0.235704 2 C -0.426990 3 C -0.427274 4 C -0.235568 5 H 0.216624 6 H 0.227951 7 H 0.212978 8 H 0.216475 9 H 0.212715 10 H 0.228150 11 C -0.434906 12 C -0.433762 13 H 0.225187 14 H 0.214400 15 H 0.214884 16 H 0.224839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019080 2 C 0.013677 3 C 0.013855 4 C -0.019093 11 C 0.004681 12 C 0.005961 APT charges: 1 1 C -0.544584 2 C -0.890260 3 C -0.889635 4 C -0.543919 5 H 0.556689 6 H 0.368993 7 H 0.541430 8 H 0.555768 9 H 0.542661 10 H 0.369942 11 C -0.925445 12 C -0.924561 13 H 0.414918 14 H 0.476716 15 H 0.477656 16 H 0.413632 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012105 2 C 0.021394 3 C 0.021737 4 C 0.011850 11 C -0.033811 12 C -0.033273 Electronic spatial extent (au): = 584.0566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5937 Y= -0.0086 Z= 0.1060 Tot= 0.6031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9825 YY= -36.0141 ZZ= -37.8035 XY= 0.0939 XZ= 3.3493 YZ= -0.0504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0491 YY= 2.9193 ZZ= 1.1299 XY= 0.0939 XZ= 3.3493 YZ= -0.0504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2378 YYY= -0.0686 ZZZ= 0.8015 XYY= 1.5522 XXY= -0.0221 XXZ= -2.0384 XZZ= 1.0071 YZZ= 0.0053 YYZ= -1.5378 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.4852 YYYY= -306.9601 ZZZZ= -104.2086 XXXY= 0.4124 XXXZ= 21.4204 YYYX= 0.4517 YYYZ= -0.3761 ZZZX= 4.7979 ZZZY= -0.0127 XXYY= -116.6355 XXZZ= -77.7168 YYZZ= -71.7039 XXYZ= -0.0976 YYXZ= 6.3421 ZZXY= 0.0217 N-N= 2.286263142416D+02 E-N=-9.952053606566D+02 KE= 2.307652360126D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.779 0.142 74.091 7.485 -0.110 44.384 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 0.021949528 -0.013264077 -0.009070532 2 6 -0.025410979 0.003807345 0.006126036 3 6 -0.025433479 -0.002961359 0.006147536 4 6 0.022233811 0.012570519 -0.009095890 5 1 -0.012474398 -0.008398639 0.012233909 6 1 0.009406023 0.007676470 -0.016930019 7 1 0.005518737 0.016258373 0.004855687 8 1 -0.012113713 0.008656963 0.012367154 9 1 0.004866105 -0.016626396 0.004619532 10 1 0.009131164 -0.007879019 -0.016996687 11 6 0.007047182 -0.036957157 0.003483539 12 6 0.008094489 0.036732005 0.003106102 13 1 -0.009480356 0.011548126 0.015878684 14 1 0.003310452 0.010296097 -0.016541178 15 1 0.002994561 -0.010586638 -0.016442689 16 1 -0.009639129 -0.010872612 0.016258817 ------------------------------------------------------------------- Cartesian Forces: Max 0.036957157 RMS 0.014222756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021735150 RMS 0.007443857 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08992 0.00238 0.01372 0.01497 0.01821 Eigenvalues --- 0.01941 0.02421 0.03119 0.03884 0.03934 Eigenvalues --- 0.04023 0.04218 0.05143 0.05647 0.06185 Eigenvalues --- 0.06220 0.06229 0.06450 0.07264 0.07639 Eigenvalues --- 0.07961 0.08807 0.08968 0.14038 0.14181 Eigenvalues --- 0.15535 0.19338 0.20594 0.33409 0.33433 Eigenvalues --- 0.33635 0.33691 0.33826 0.33857 0.34146 Eigenvalues --- 0.34266 0.34439 0.34481 0.37479 0.48209 Eigenvalues --- 0.48650 0.53967 Eigenvectors required to have negative eigenvalues: R6 R10 D39 D43 R12 1 -0.56537 -0.56385 -0.18187 0.17954 0.17334 D22 D1 D23 D4 R2 1 -0.16033 0.15964 -0.15087 0.15006 -0.14860 RFO step: Lambda0=3.548303996D-03 Lambda=-1.44256284D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04218106 RMS(Int)= 0.00059205 Iteration 2 RMS(Cart)= 0.00056751 RMS(Int)= 0.00025748 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00025748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00421 0.00000 -0.02123 -0.02143 2.58968 R2 2.64084 -0.02174 0.00000 -0.00845 -0.00880 2.63204 R3 2.08219 -0.01923 0.00000 -0.05408 -0.05408 2.02811 R4 2.08010 -0.02041 0.00000 -0.05980 -0.05980 2.02030 R5 2.07683 -0.01744 0.00000 -0.04831 -0.04831 2.02852 R6 4.00788 -0.00395 0.00000 0.14478 0.14490 4.15279 R7 2.61142 0.00414 0.00000 -0.02151 -0.02169 2.58974 R8 2.07631 -0.01728 0.00000 -0.04775 -0.04775 2.02856 R9 2.08017 -0.02041 0.00000 -0.05983 -0.05983 2.02034 R10 4.00176 -0.00355 0.00000 0.14891 0.14902 4.15079 R11 2.08217 -0.01921 0.00000 -0.05404 -0.05404 2.02813 R12 2.61330 0.01020 0.00000 -0.01279 -0.01243 2.60086 R13 2.07788 -0.02064 0.00000 -0.05752 -0.05752 2.02036 R14 2.07922 -0.01851 0.00000 -0.05250 -0.05250 2.02672 R15 2.07900 -0.01850 0.00000 -0.05234 -0.05234 2.02666 R16 2.07819 -0.02074 0.00000 -0.05783 -0.05783 2.02036 A1 2.11499 -0.00176 0.00000 0.00412 0.00401 2.11900 A2 2.08823 -0.00023 0.00000 -0.01072 -0.01094 2.07729 A3 2.06648 0.00173 0.00000 0.00090 0.00058 2.06706 A4 2.11639 -0.00179 0.00000 -0.00543 -0.00485 2.11154 A5 2.09433 -0.00148 0.00000 -0.00053 -0.00132 2.09301 A6 1.73230 0.00906 0.00000 0.03133 0.03098 1.76328 A7 2.00229 0.00032 0.00000 0.00119 0.00135 2.00363 A8 1.55030 -0.00086 0.00000 -0.03968 -0.03971 1.51060 A9 1.77668 -0.00123 0.00000 0.01743 0.01757 1.79425 A10 2.09428 -0.00156 0.00000 -0.00092 -0.00177 2.09250 A11 2.11579 -0.00173 0.00000 -0.00467 -0.00409 2.11170 A12 1.73538 0.00902 0.00000 0.03045 0.03008 1.76546 A13 2.00305 0.00028 0.00000 0.00059 0.00079 2.00384 A14 1.77140 -0.00098 0.00000 0.02036 0.02052 1.79192 A15 1.55207 -0.00091 0.00000 -0.04099 -0.04102 1.51105 A16 2.11501 -0.00177 0.00000 0.00429 0.00421 2.11922 A17 2.06631 0.00174 0.00000 0.00087 0.00054 2.06685 A18 2.08821 -0.00022 0.00000 -0.01083 -0.01106 2.07715 A19 1.91998 -0.00441 0.00000 -0.01372 -0.01342 1.90655 A20 1.58290 0.00496 0.00000 0.00966 0.00951 1.59240 A21 1.57587 0.00494 0.00000 0.00788 0.00778 1.58365 A22 2.09553 -0.00108 0.00000 -0.00126 -0.00101 2.09452 A23 2.09373 -0.00085 0.00000 0.00000 -0.00023 2.09349 A24 2.01134 -0.00022 0.00000 0.00009 0.00004 2.01138 A25 1.91759 -0.00434 0.00000 -0.01262 -0.01232 1.90527 A26 1.57176 0.00499 0.00000 0.00872 0.00859 1.58035 A27 1.58874 0.00469 0.00000 0.00754 0.00742 1.59616 A28 2.09472 -0.00088 0.00000 -0.00027 -0.00048 2.09424 A29 2.09380 -0.00091 0.00000 -0.00009 0.00013 2.09392 A30 2.01251 -0.00031 0.00000 -0.00085 -0.00088 2.01163 D1 0.60281 0.00477 0.00000 -0.01956 -0.01941 0.58340 D2 -2.95318 -0.00348 0.00000 -0.03269 -0.03242 -2.98560 D3 -1.04268 0.00054 0.00000 0.00926 0.00974 -1.03294 D4 -2.71729 0.00330 0.00000 -0.05693 -0.05694 -2.77423 D5 0.00990 -0.00495 0.00000 -0.07006 -0.06995 -0.06005 D6 1.92041 -0.00094 0.00000 -0.02811 -0.02779 1.89262 D7 -0.00219 0.00004 0.00000 0.00075 0.00075 -0.00144 D8 2.96189 -0.00160 0.00000 -0.03686 -0.03725 2.92464 D9 -2.96743 0.00169 0.00000 0.03883 0.03921 -2.92822 D10 -0.00336 0.00004 0.00000 0.00122 0.00122 -0.00214 D11 0.91242 -0.00115 0.00000 -0.01765 -0.01750 0.89492 D12 3.04453 -0.00096 0.00000 -0.01709 -0.01722 3.02731 D13 -1.22605 -0.00112 0.00000 -0.01769 -0.01775 -1.24380 D14 -1.20821 0.00014 0.00000 -0.00743 -0.00712 -1.21532 D15 0.92390 0.00033 0.00000 -0.00687 -0.00684 0.91707 D16 2.93651 0.00016 0.00000 -0.00747 -0.00737 2.92914 D17 3.06736 0.00010 0.00000 -0.00119 -0.00069 3.06667 D18 -1.08371 0.00028 0.00000 -0.00064 -0.00041 -1.08412 D19 0.92890 0.00012 0.00000 -0.00123 -0.00095 0.92795 D20 2.94971 0.00360 0.00000 0.03422 0.03393 2.98365 D21 -0.01217 0.00507 0.00000 0.07111 0.07098 0.05881 D22 -0.60580 -0.00481 0.00000 0.02028 0.02012 -0.58568 D23 2.71551 -0.00334 0.00000 0.05716 0.05716 2.77267 D24 1.04357 -0.00066 0.00000 -0.01054 -0.01101 1.03256 D25 -1.91831 0.00081 0.00000 0.02634 0.02603 -1.89227 D26 -0.89719 0.00106 0.00000 0.01567 0.01552 -0.88167 D27 1.24120 0.00098 0.00000 0.01516 0.01521 1.25641 D28 -3.03053 0.00089 0.00000 0.01548 0.01560 -3.01493 D29 -3.05141 -0.00013 0.00000 -0.00089 -0.00143 -3.05284 D30 -0.91302 -0.00022 0.00000 -0.00140 -0.00174 -0.91476 D31 1.09843 -0.00030 0.00000 -0.00108 -0.00134 1.09708 D32 1.22339 -0.00014 0.00000 0.00583 0.00554 1.22893 D33 -2.92141 -0.00023 0.00000 0.00533 0.00524 -2.91617 D34 -0.90996 -0.00032 0.00000 0.00565 0.00563 -0.90433 D35 -0.00919 0.00009 0.00000 0.00163 0.00160 -0.00759 D36 -1.79156 -0.00285 0.00000 -0.00076 -0.00071 -1.79227 D37 1.79408 0.00260 0.00000 0.00254 0.00266 1.79674 D38 -1.80759 -0.00262 0.00000 -0.00062 -0.00078 -1.80837 D39 2.69323 -0.00556 0.00000 -0.00301 -0.00309 2.69014 D40 -0.00432 -0.00011 0.00000 0.00029 0.00028 -0.00403 D41 1.77944 0.00291 0.00000 0.00234 0.00227 1.78172 D42 -0.00292 -0.00002 0.00000 -0.00004 -0.00004 -0.00296 D43 -2.70047 0.00543 0.00000 0.00325 0.00333 -2.69714 Item Value Threshold Converged? Maximum Force 0.021735 0.000450 NO RMS Force 0.007444 0.000300 NO Maximum Displacement 0.137442 0.001800 NO RMS Displacement 0.042239 0.001200 NO Predicted change in Energy=-5.868224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302586 0.681304 -0.264625 2 6 0 0.433608 1.405442 0.508995 3 6 0 0.400165 -1.415831 0.507323 4 6 0 1.285482 -0.711406 -0.266032 5 1 0 1.867930 1.186175 -1.024435 6 1 0 0.111050 1.042366 1.461416 7 1 0 0.307190 -2.477840 0.381539 8 1 0 1.836714 -1.228266 -1.028165 9 1 0 0.367678 2.469899 0.387039 10 1 0 0.089392 -1.048205 1.461936 11 6 0 -1.519066 -0.670248 -0.257713 12 6 0 -1.500778 0.705932 -0.264379 13 1 0 -1.391524 -1.211097 -1.171085 14 1 0 -2.046587 -1.194956 0.514714 15 1 0 -2.016098 1.252629 0.500956 16 1 0 -1.355295 1.233728 -1.182693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370397 0.000000 3 C 2.410029 2.821472 0.000000 4 C 1.392816 2.409855 1.370430 0.000000 5 H 1.073228 2.111105 3.357239 2.124908 0.000000 6 H 2.128225 1.069099 2.652661 2.727468 3.047419 7 H 3.374690 3.887429 1.073466 2.120540 4.223468 8 H 2.124792 3.356783 2.111061 1.073242 2.414646 9 H 2.120800 1.073447 3.887727 3.374843 2.427130 10 H 2.728380 2.654612 1.069119 2.128365 3.786515 11 C 3.128652 2.951146 2.196502 2.804862 3.937754 12 C 2.803472 2.197560 2.951438 3.126034 3.486618 13 H 3.414833 3.605559 2.463558 2.869699 4.048761 14 H 3.917229 3.593532 2.456713 3.456308 4.833447 15 H 3.453432 2.454481 3.599867 3.917414 4.173357 16 H 2.865721 2.468090 3.599716 3.405513 3.227458 6 7 8 9 10 6 H 0.000000 7 H 3.687337 0.000000 8 H 3.785723 2.426550 0.000000 9 H 1.804992 4.948112 4.223422 0.000000 10 H 2.090683 1.805145 3.047320 3.689160 0.000000 11 C 2.923308 2.647874 3.488014 3.719682 2.384780 12 C 2.385277 3.717844 3.932346 2.650859 2.930154 13 H 3.777021 2.626958 3.231447 4.367182 3.025301 14 H 3.249193 2.683988 4.178710 4.390460 2.341190 15 H 2.343385 4.396399 4.830861 2.679014 3.263496 16 H 3.029538 4.357340 4.034132 2.638336 3.780000 11 12 13 14 15 11 C 0.000000 12 C 1.376318 0.000000 13 H 1.069127 2.123453 0.000000 14 H 1.072492 2.125622 1.808669 0.000000 15 H 2.126047 1.072460 3.042328 2.447813 0.000000 16 H 2.123095 1.069127 2.445121 3.042627 1.808782 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 -1.286794 -0.693357 -0.291750 2 6 0 -0.426751 -1.409221 0.499359 3 6 0 -0.419079 1.412239 0.496779 4 6 0 -1.282400 0.699450 -0.293592 5 1 0 -1.832311 -1.203667 -1.062342 6 1 0 -0.126487 -1.042850 1.457788 7 1 0 -0.333341 2.475007 0.372273 8 1 0 -1.823106 1.210957 -1.066797 9 1 0 -0.348685 -2.473076 0.379328 10 1 0 -0.123959 1.047832 1.457573 11 6 0 1.521689 0.683967 -0.229620 12 6 0 1.516121 -0.692326 -0.235882 13 1 0 1.407355 1.223283 -1.145644 14 1 0 2.028962 1.213771 0.552826 15 1 0 2.021133 -1.233995 0.539830 16 1 0 1.393719 -1.221776 -1.156606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463541 3.6659240 2.3753973 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 228.0945549309 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\HF\KK_HF_but_et.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000197 0.008763 -0.004550 Ang= 1.13 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=4724171. 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) = -231.603073675 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.002618668 -0.001662293 0.001488844 2 6 -0.002508949 0.000014421 -0.002573934 3 6 -0.002497241 -0.000000843 -0.002581369 4 6 0.002649434 0.001556729 0.001449490 5 1 -0.000301225 0.000330393 -0.001233853 6 1 -0.000275150 -0.000460166 0.001213953 7 1 0.000837969 -0.000819306 0.000788231 8 1 -0.000265825 -0.000322619 -0.001196690 9 1 0.000811067 0.000798464 0.000695274 10 1 -0.000255302 0.000490153 0.001205189 11 6 0.002136987 -0.001165899 0.001412183 12 6 0.002203963 0.001133538 0.001524654 13 1 -0.001045662 -0.000366538 -0.001304233 14 1 -0.001546402 -0.000055960 0.000188239 15 1 -0.001549240 0.000066960 0.000196687 16 1 -0.001013093 0.000462967 -0.001272664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649434 RMS 0.001345303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627736 RMS 0.000625504 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.08904 0.00238 0.01372 0.01496 0.01821 Eigenvalues --- 0.01898 0.02421 0.03118 0.03841 0.03933 Eigenvalues --- 0.04011 0.04217 0.05065 0.05644 0.06185 Eigenvalues --- 0.06219 0.06231 0.06450 0.07226 0.07638 Eigenvalues --- 0.07893 0.08793 0.08966 0.14030 0.14161 Eigenvalues --- 0.15528 0.19257 0.20591 0.33409 0.33493 Eigenvalues --- 0.33687 0.33702 0.33826 0.33884 0.34146 Eigenvalues --- 0.34297 0.34457 0.35898 0.37645 0.48290 Eigenvalues --- 0.48645 0.54026 Eigenvectors required to have negative eigenvalues: R6 R10 D39 D43 R12 1 0.57003 0.56938 0.17750 -0.17534 -0.16982 D22 D1 D23 D4 R2 1 0.15818 -0.15746 0.14982 -0.14899 0.14751 RFO step: Lambda0=3.462636643D-05 Lambda=-3.37518044D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00976323 RMS(Int)= 0.00007552 Iteration 2 RMS(Cart)= 0.00006779 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58968 0.00163 0.00000 -0.00072 -0.00073 2.58895 R2 2.63204 -0.00077 0.00000 0.00245 0.00245 2.63449 R3 2.02811 0.00087 0.00000 0.00306 0.00306 2.03117 R4 2.02030 0.00132 0.00000 0.00425 0.00425 2.02456 R5 2.02852 0.00066 0.00000 0.00197 0.00197 2.03049 R6 4.15279 0.00011 0.00000 0.01886 0.01886 4.17164 R7 2.58974 0.00163 0.00000 -0.00066 -0.00065 2.58908 R8 2.02856 0.00065 0.00000 0.00191 0.00191 2.03047 R9 2.02034 0.00132 0.00000 0.00424 0.00424 2.02458 R10 4.15079 0.00024 0.00000 0.02038 0.02038 4.17117 R11 2.02813 0.00087 0.00000 0.00303 0.00303 2.03117 R12 2.60086 0.00146 0.00000 -0.00030 -0.00030 2.60057 R13 2.02036 0.00117 0.00000 0.00415 0.00415 2.02451 R14 2.02672 0.00092 0.00000 0.00311 0.00311 2.02983 R15 2.02666 0.00092 0.00000 0.00316 0.00316 2.02982 R16 2.02036 0.00118 0.00000 0.00419 0.00419 2.02455 A1 2.11900 -0.00038 0.00000 0.00092 0.00090 2.11990 A2 2.07729 0.00010 0.00000 -0.00253 -0.00265 2.07464 A3 2.06706 0.00017 0.00000 -0.00302 -0.00314 2.06392 A4 2.11154 -0.00022 0.00000 -0.00286 -0.00283 2.10871 A5 2.09301 -0.00025 0.00000 0.00024 0.00010 2.09311 A6 1.76328 0.00134 0.00000 0.00819 0.00817 1.77145 A7 2.00363 0.00002 0.00000 -0.00226 -0.00223 2.00140 A8 1.51060 -0.00053 0.00000 -0.00957 -0.00956 1.50104 A9 1.79425 0.00021 0.00000 0.01207 0.01205 1.80630 A10 2.09250 -0.00026 0.00000 0.00064 0.00049 2.09300 A11 2.11170 -0.00021 0.00000 -0.00283 -0.00281 2.10889 A12 1.76546 0.00131 0.00000 0.00621 0.00619 1.77165 A13 2.00384 0.00001 0.00000 -0.00245 -0.00241 2.00143 A14 1.79192 0.00029 0.00000 0.01391 0.01388 1.80580 A15 1.51105 -0.00056 0.00000 -0.00994 -0.00993 1.50111 A16 2.11922 -0.00038 0.00000 0.00090 0.00090 2.12012 A17 2.06685 0.00018 0.00000 -0.00291 -0.00304 2.06381 A18 2.07715 0.00010 0.00000 -0.00252 -0.00265 2.07450 A19 1.90655 -0.00031 0.00000 -0.00145 -0.00146 1.90509 A20 1.59240 0.00067 0.00000 0.00898 0.00898 1.60138 A21 1.58365 0.00071 0.00000 0.00593 0.00595 1.58960 A22 2.09452 -0.00017 0.00000 -0.00035 -0.00035 2.09417 A23 2.09349 -0.00032 0.00000 -0.00403 -0.00407 2.08942 A24 2.01138 0.00006 0.00000 -0.00128 -0.00134 2.01005 A25 1.90527 -0.00028 0.00000 -0.00026 -0.00027 1.90500 A26 1.58035 0.00072 0.00000 0.00821 0.00822 1.58857 A27 1.59616 0.00061 0.00000 0.00647 0.00648 1.60264 A28 2.09424 -0.00032 0.00000 -0.00469 -0.00473 2.08951 A29 2.09392 -0.00015 0.00000 0.00014 0.00013 2.09405 A30 2.01163 0.00004 0.00000 -0.00154 -0.00161 2.01002 D1 0.58340 0.00059 0.00000 -0.00140 -0.00140 0.58200 D2 -2.98560 -0.00062 0.00000 -0.01514 -0.01513 -3.00073 D3 -1.03294 0.00046 0.00000 0.00560 0.00561 -1.02733 D4 -2.77423 0.00005 0.00000 -0.02663 -0.02663 -2.80086 D5 -0.06005 -0.00116 0.00000 -0.04037 -0.04036 -0.10041 D6 1.89262 -0.00008 0.00000 -0.01963 -0.01962 1.87300 D7 -0.00144 0.00002 0.00000 0.00119 0.00119 -0.00024 D8 2.92464 -0.00053 0.00000 -0.02328 -0.02327 2.90136 D9 -2.92822 0.00056 0.00000 0.02622 0.02622 -2.90200 D10 -0.00214 0.00002 0.00000 0.00175 0.00175 -0.00039 D11 0.89492 -0.00022 0.00000 -0.01085 -0.01086 0.88406 D12 3.02731 -0.00033 0.00000 -0.01258 -0.01261 3.01470 D13 -1.24380 -0.00025 0.00000 -0.01371 -0.01372 -1.25752 D14 -1.21532 0.00005 0.00000 -0.00649 -0.00648 -1.22180 D15 0.91707 -0.00006 0.00000 -0.00821 -0.00823 0.90884 D16 2.92914 0.00002 0.00000 -0.00934 -0.00934 2.91980 D17 3.06667 0.00014 0.00000 -0.00250 -0.00244 3.06424 D18 -1.08412 0.00003 0.00000 -0.00423 -0.00419 -1.08831 D19 0.92795 0.00011 0.00000 -0.00536 -0.00530 0.92265 D20 2.98365 0.00066 0.00000 0.01671 0.01670 3.00034 D21 0.05881 0.00119 0.00000 0.04136 0.04135 0.10016 D22 -0.58568 -0.00059 0.00000 0.00357 0.00356 -0.58211 D23 2.77267 -0.00006 0.00000 0.02822 0.02822 2.80089 D24 1.03256 -0.00050 0.00000 -0.00509 -0.00510 1.02746 D25 -1.89227 0.00003 0.00000 0.01957 0.01956 -1.87272 D26 -0.88167 0.00018 0.00000 -0.00089 -0.00090 -0.88257 D27 1.25641 0.00020 0.00000 0.00221 0.00222 1.25863 D28 -3.01493 0.00030 0.00000 0.00133 0.00136 -3.01357 D29 -3.05284 -0.00018 0.00000 -0.00958 -0.00965 -3.06250 D30 -0.91476 -0.00016 0.00000 -0.00648 -0.00654 -0.92130 D31 1.09708 -0.00006 0.00000 -0.00736 -0.00740 1.08968 D32 1.22893 -0.00008 0.00000 -0.00541 -0.00542 1.22351 D33 -2.91617 -0.00005 0.00000 -0.00231 -0.00231 -2.91848 D34 -0.90433 0.00004 0.00000 -0.00319 -0.00317 -0.90750 D35 -0.00759 0.00003 0.00000 0.00679 0.00678 -0.00081 D36 -1.79227 -0.00053 0.00000 -0.00104 -0.00103 -1.79329 D37 1.79674 0.00054 0.00000 0.01481 0.01481 1.81155 D38 -1.80837 -0.00052 0.00000 -0.00333 -0.00334 -1.81170 D39 2.69014 -0.00108 0.00000 -0.01116 -0.01115 2.67900 D40 -0.00403 -0.00002 0.00000 0.00469 0.00469 0.00066 D41 1.78172 0.00055 0.00000 0.01130 0.01127 1.79299 D42 -0.00296 0.00000 0.00000 0.00346 0.00347 0.00050 D43 -2.69714 0.00106 0.00000 0.01931 0.01930 -2.67784 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.034094 0.001800 NO RMS Displacement 0.009763 0.001200 NO Predicted change in Energy=-1.532942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313700 0.680972 -0.258532 2 6 0 0.439626 1.407131 0.506728 3 6 0 0.405230 -1.417146 0.508124 4 6 0 1.296597 -0.713035 -0.257919 5 1 0 1.867411 1.182686 -1.031180 6 1 0 0.109633 1.042462 1.458521 7 1 0 0.324590 -2.482460 0.393641 8 1 0 1.837553 -1.228759 -1.030379 9 1 0 0.385170 2.474066 0.391779 10 1 0 0.084426 -1.044046 1.459804 11 6 0 -1.523697 -0.669983 -0.262011 12 6 0 -1.506774 0.706072 -0.263509 13 1 0 -1.402835 -1.207963 -1.180545 14 1 0 -2.057641 -1.195058 0.508037 15 1 0 -2.027206 1.245864 0.505604 16 1 0 -1.373337 1.238821 -1.183374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370013 0.000000 3 C 2.411468 2.824487 0.000000 4 C 1.394112 2.411263 1.370084 0.000000 5 H 1.074848 2.110476 3.356569 2.125446 0.000000 6 H 2.128080 1.071349 2.653356 2.727053 3.050911 7 H 3.378013 3.892935 1.074478 2.121366 4.224181 8 H 2.125381 3.356310 2.110457 1.074848 2.411630 9 H 2.121381 1.074490 3.893002 3.377932 2.426832 10 H 2.727542 2.653826 1.071360 2.128263 3.787133 11 C 3.142597 2.959730 2.207288 2.820626 3.940002 12 C 2.820591 2.207538 2.959600 3.142099 3.493080 13 H 3.434785 3.616666 2.482833 2.895363 4.053643 14 H 3.933581 3.606623 2.472864 3.474183 4.840340 15 H 3.473423 2.472098 3.606712 3.932928 4.187331 16 H 2.895980 2.484272 3.616438 3.434350 3.244806 6 7 8 9 10 6 H 0.000000 7 H 3.688529 0.000000 8 H 3.786657 2.426655 0.000000 9 H 1.806474 4.956897 4.224081 0.000000 10 H 2.086661 1.806493 3.050997 3.688935 0.000000 11 C 2.925827 2.670415 3.492938 3.735808 2.385504 12 C 2.385649 3.735301 3.939059 2.671079 2.926541 13 H 3.783734 2.662030 3.243932 4.384804 3.034841 14 H 3.256837 2.710261 4.188125 4.409457 2.348854 15 H 2.348512 4.409522 4.839356 2.709428 3.257787 16 H 3.036011 4.383818 4.052428 2.664449 3.784567 11 12 13 14 15 11 C 0.000000 12 C 1.376160 0.000000 13 H 1.071323 2.124921 0.000000 14 H 1.074139 2.124389 1.811145 0.000000 15 H 2.124435 1.074132 3.042072 2.441112 0.000000 16 H 2.124865 1.071344 2.446963 3.041859 1.811143 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 -1.293078 -0.696217 -0.290708 2 6 0 -0.428599 -1.411906 0.495041 3 6 0 -0.426411 1.412580 0.494815 4 6 0 -1.291871 0.697895 -0.290892 5 1 0 -1.823145 -1.204670 -1.075438 6 1 0 -0.124731 -1.042933 1.453849 7 1 0 -0.355301 2.478676 0.381305 8 1 0 -1.820778 1.206959 -1.076009 9 1 0 -0.359370 -2.478219 0.382284 10 1 0 -0.123324 1.043727 1.453929 11 6 0 1.528081 0.687010 -0.230187 12 6 0 1.526870 -0.689149 -0.230898 13 1 0 1.422231 1.223033 -1.151713 14 1 0 2.038181 1.218596 0.551470 15 1 0 2.035612 -1.222515 0.550423 16 1 0 1.420673 -1.223930 -1.153129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438541 3.6310164 2.3583607 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 227.6179859976 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\HF\KK_HF_but_et.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000034 0.000955 -0.001071 Ang= 0.16 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=4724156. 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) = -231.603202451 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0018 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 0.000071510 -0.000108301 -0.000631831 2 6 -0.000435585 0.000014520 0.000401208 3 6 -0.000412119 0.000049203 0.000373690 4 6 0.000071369 0.000041920 -0.000611803 5 1 0.000150740 -0.000110071 0.000398069 6 1 0.000261044 0.000238885 -0.000290208 7 1 -0.000117148 0.000155728 0.000036737 8 1 0.000167777 0.000099470 0.000405673 9 1 -0.000134744 -0.000162560 0.000020176 10 1 0.000277208 -0.000240005 -0.000293201 11 6 0.000114904 -0.000585021 -0.000006161 12 6 0.000097385 0.000599063 0.000021175 13 1 -0.000168885 0.000236953 0.000316446 14 1 0.000104746 0.000096849 -0.000234595 15 1 0.000040221 -0.000118129 -0.000260297 16 1 -0.000088423 -0.000208505 0.000354922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631831 RMS 0.000274438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427035 RMS 0.000138723 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08718 0.00215 0.01372 0.01516 0.01821 Eigenvalues --- 0.02287 0.02426 0.03118 0.03803 0.03932 Eigenvalues --- 0.04000 0.04216 0.05033 0.05643 0.06184 Eigenvalues --- 0.06218 0.06234 0.06454 0.07181 0.07638 Eigenvalues --- 0.07869 0.08787 0.08966 0.14015 0.14153 Eigenvalues --- 0.15516 0.19209 0.20589 0.33409 0.33494 Eigenvalues --- 0.33688 0.33711 0.33826 0.33885 0.34146 Eigenvalues --- 0.34302 0.34457 0.35936 0.37656 0.48289 Eigenvalues --- 0.48644 0.54028 Eigenvectors required to have negative eigenvalues: R6 R10 D43 D39 R12 1 0.56980 0.56960 -0.18007 0.17918 -0.16911 D1 D22 R2 D23 D4 1 -0.15647 0.15646 0.14738 0.13967 -0.13946 RFO step: Lambda0=1.651879420D-06 Lambda=-1.26512847D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220802 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00036 0.00000 -0.00006 -0.00006 2.58889 R2 2.63449 -0.00008 0.00000 0.00060 0.00060 2.63509 R3 2.03117 -0.00026 0.00000 -0.00073 -0.00073 2.03044 R4 2.02456 -0.00042 0.00000 -0.00113 -0.00113 2.02343 R5 2.03049 -0.00016 0.00000 -0.00039 -0.00039 2.03010 R6 4.17164 -0.00011 0.00000 0.00334 0.00334 4.17498 R7 2.58908 0.00029 0.00000 -0.00015 -0.00015 2.58894 R8 2.03047 -0.00015 0.00000 -0.00037 -0.00037 2.03010 R9 2.02458 -0.00043 0.00000 -0.00114 -0.00114 2.02344 R10 4.17117 -0.00007 0.00000 0.00328 0.00328 4.17445 R11 2.03117 -0.00025 0.00000 -0.00073 -0.00073 2.03044 R12 2.60057 0.00022 0.00000 -0.00052 -0.00052 2.60004 R13 2.02451 -0.00041 0.00000 -0.00108 -0.00108 2.02343 R14 2.02983 -0.00027 0.00000 -0.00075 -0.00075 2.02908 R15 2.02982 -0.00027 0.00000 -0.00074 -0.00074 2.02908 R16 2.02455 -0.00042 0.00000 -0.00112 -0.00112 2.02343 A1 2.11990 -0.00006 0.00000 0.00022 0.00022 2.12012 A2 2.07464 0.00009 0.00000 0.00082 0.00081 2.07545 A3 2.06392 -0.00001 0.00000 0.00021 0.00020 2.06412 A4 2.10871 -0.00002 0.00000 0.00013 0.00013 2.10884 A5 2.09311 0.00002 0.00000 0.00059 0.00059 2.09371 A6 1.77145 0.00017 0.00000 0.00112 0.00112 1.77257 A7 2.00140 -0.00003 0.00000 -0.00033 -0.00033 2.00107 A8 1.50104 -0.00003 0.00000 -0.00119 -0.00119 1.49985 A9 1.80630 -0.00008 0.00000 -0.00108 -0.00108 1.80522 A10 2.09300 0.00000 0.00000 0.00076 0.00076 2.09376 A11 2.10889 -0.00001 0.00000 -0.00010 -0.00009 2.10880 A12 1.77165 0.00017 0.00000 0.00080 0.00080 1.77245 A13 2.00143 -0.00003 0.00000 -0.00034 -0.00034 2.00109 A14 1.80580 -0.00006 0.00000 -0.00073 -0.00073 1.80508 A15 1.50111 -0.00004 0.00000 -0.00106 -0.00106 1.50005 A16 2.12012 -0.00008 0.00000 0.00001 0.00001 2.12012 A17 2.06381 0.00000 0.00000 0.00031 0.00030 2.06411 A18 2.07450 0.00010 0.00000 0.00095 0.00094 2.07544 A19 1.90509 -0.00002 0.00000 -0.00015 -0.00015 1.90495 A20 1.60138 0.00006 0.00000 0.00013 0.00013 1.60151 A21 1.58960 0.00002 0.00000 -0.00112 -0.00111 1.58849 A22 2.09417 -0.00001 0.00000 -0.00015 -0.00015 2.09402 A23 2.08942 0.00000 0.00000 0.00066 0.00066 2.09008 A24 2.01005 -0.00001 0.00000 -0.00003 -0.00003 2.01002 A25 1.90500 -0.00003 0.00000 -0.00002 -0.00002 1.90498 A26 1.58857 0.00004 0.00000 -0.00015 -0.00015 1.58842 A27 1.60264 0.00004 0.00000 -0.00109 -0.00109 1.60155 A28 2.08951 0.00000 0.00000 0.00051 0.00051 2.09002 A29 2.09405 0.00000 0.00000 0.00004 0.00004 2.09408 A30 2.01002 -0.00002 0.00000 0.00000 0.00000 2.01002 D1 0.58200 0.00011 0.00000 0.00015 0.00015 0.58215 D2 -3.00073 0.00003 0.00000 0.00112 0.00112 -2.99961 D3 -1.02733 0.00006 0.00000 0.00086 0.00086 -1.02647 D4 -2.80086 0.00022 0.00000 0.00616 0.00616 -2.79470 D5 -0.10041 0.00013 0.00000 0.00713 0.00713 -0.09327 D6 1.87300 0.00016 0.00000 0.00687 0.00687 1.87987 D7 -0.00024 0.00000 0.00000 0.00027 0.00027 0.00003 D8 2.90136 0.00012 0.00000 0.00643 0.00643 2.90779 D9 -2.90200 -0.00011 0.00000 -0.00578 -0.00578 -2.90778 D10 -0.00039 0.00000 0.00000 0.00037 0.00037 -0.00002 D11 0.88406 -0.00002 0.00000 -0.00205 -0.00205 0.88202 D12 3.01470 -0.00001 0.00000 -0.00156 -0.00156 3.01314 D13 -1.25752 -0.00003 0.00000 -0.00161 -0.00161 -1.25913 D14 -1.22180 0.00000 0.00000 -0.00199 -0.00199 -1.22379 D15 0.90884 0.00000 0.00000 -0.00151 -0.00151 0.90733 D16 2.91980 -0.00001 0.00000 -0.00156 -0.00155 2.91824 D17 3.06424 0.00004 0.00000 -0.00135 -0.00135 3.06289 D18 -1.08831 0.00005 0.00000 -0.00086 -0.00086 -1.08917 D19 0.92265 0.00004 0.00000 -0.00091 -0.00091 0.92174 D20 3.00034 -0.00003 0.00000 -0.00064 -0.00064 2.99970 D21 0.10016 -0.00013 0.00000 -0.00675 -0.00675 0.09341 D22 -0.58211 -0.00013 0.00000 0.00013 0.00013 -0.58199 D23 2.80089 -0.00023 0.00000 -0.00598 -0.00598 2.79491 D24 1.02746 -0.00007 0.00000 -0.00067 -0.00067 1.02679 D25 -1.87272 -0.00017 0.00000 -0.00678 -0.00678 -1.87949 D26 -0.88257 -0.00001 0.00000 -0.00068 -0.00068 -0.88325 D27 1.25863 0.00000 0.00000 -0.00082 -0.00083 1.25780 D28 -3.01357 -0.00001 0.00000 -0.00090 -0.00090 -3.01447 D29 -3.06250 -0.00006 0.00000 -0.00158 -0.00158 -3.06408 D30 -0.92130 -0.00005 0.00000 -0.00172 -0.00172 -0.92302 D31 1.08968 -0.00006 0.00000 -0.00179 -0.00179 1.08789 D32 1.22351 -0.00001 0.00000 -0.00096 -0.00096 1.22255 D33 -2.91848 0.00000 0.00000 -0.00110 -0.00110 -2.91958 D34 -0.90750 -0.00002 0.00000 -0.00117 -0.00117 -0.90867 D35 -0.00081 0.00000 0.00000 0.00149 0.00149 0.00069 D36 -1.79329 -0.00003 0.00000 0.00145 0.00145 -1.79184 D37 1.81155 0.00003 0.00000 0.00013 0.00013 1.81168 D38 -1.81170 -0.00006 0.00000 0.00150 0.00150 -1.81020 D39 2.67900 -0.00009 0.00000 0.00146 0.00146 2.68045 D40 0.00066 -0.00003 0.00000 0.00013 0.00013 0.00079 D41 1.79299 0.00001 0.00000 0.00032 0.00032 1.79331 D42 0.00050 -0.00002 0.00000 0.00028 0.00028 0.00078 D43 -2.67784 0.00004 0.00000 -0.00104 -0.00104 -2.67888 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.009479 0.001800 NO RMS Displacement 0.002208 0.001200 NO Predicted change in Energy=-5.499665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314035 0.680893 -0.259693 2 6 0 0.440099 1.407467 0.505273 3 6 0 0.405453 -1.417328 0.507229 4 6 0 1.296951 -0.713432 -0.258722 5 1 0 1.872135 1.182375 -1.028790 6 1 0 0.110279 1.043609 1.456766 7 1 0 0.323879 -2.482420 0.393179 8 1 0 1.842569 -1.229500 -1.027123 9 1 0 0.384620 2.474068 0.389642 10 1 0 0.084547 -1.044066 1.458131 11 6 0 -1.525657 -0.669814 -0.262068 12 6 0 -1.509151 0.705970 -0.262415 13 1 0 -1.405087 -1.206563 -1.180695 14 1 0 -2.057814 -1.196129 0.507815 15 1 0 -2.027939 1.245223 0.507639 16 1 0 -1.376472 1.239272 -1.181377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369981 0.000000 3 C 2.411684 2.825008 0.000000 4 C 1.394430 2.411659 1.370007 0.000000 5 H 1.074462 2.110626 3.356928 2.125542 0.000000 6 H 2.127633 1.070753 2.654234 2.727322 3.049816 7 H 3.378343 3.893237 1.074283 2.121594 4.224904 8 H 2.125535 3.356897 2.110644 1.074460 2.412057 9 H 2.121538 1.074284 3.893227 3.378296 2.427575 10 H 2.727278 2.654124 1.070757 2.127634 3.786461 11 C 3.144561 2.961099 2.209022 2.822947 3.945055 12 C 2.823299 2.209303 2.960819 3.144666 3.499627 13 H 3.435747 3.616677 2.484263 2.897278 4.058360 14 H 3.934672 3.608087 2.473179 3.474913 4.843855 15 H 3.475062 2.473366 3.607017 3.934277 4.192272 16 H 2.898295 2.484554 3.617204 3.436791 3.252686 6 7 8 9 10 6 H 0.000000 7 H 3.689136 0.000000 8 H 3.786497 2.427649 0.000000 9 H 1.805610 4.956861 4.224838 0.000000 10 H 2.087834 1.805621 3.049838 3.689035 0.000000 11 C 2.926858 2.671268 3.499072 3.736024 2.385772 12 C 2.385820 3.735724 3.945231 2.671651 2.926223 13 H 3.783624 2.663496 3.251366 4.383612 3.034604 14 H 3.258461 2.709271 4.191674 4.410192 2.348603 15 H 2.348078 4.409022 4.843613 2.710059 3.256821 16 H 3.034553 4.384223 4.059662 2.663506 3.783545 11 12 13 14 15 11 C 0.000000 12 C 1.375883 0.000000 13 H 1.070753 2.124112 0.000000 14 H 1.073741 2.124209 1.810311 0.000000 15 H 2.124171 1.073740 3.041328 2.441536 0.000000 16 H 2.124146 1.070751 2.446003 3.041180 1.810309 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 -1.293543 -0.696768 -0.290873 2 6 0 -0.428470 -1.412471 0.494152 3 6 0 -0.427343 1.412536 0.494465 4 6 0 -1.293004 0.697663 -0.290714 5 1 0 -1.828240 -1.205289 -1.071881 6 1 0 -0.124447 -1.044164 1.452501 7 1 0 -0.355851 2.478454 0.381363 8 1 0 -1.827294 1.206768 -1.071617 9 1 0 -0.357775 -2.478407 0.380711 10 1 0 -0.123486 1.043670 1.452655 11 6 0 1.529285 0.687529 -0.230622 12 6 0 1.529091 -0.688353 -0.230161 13 1 0 1.423037 1.222268 -1.152185 14 1 0 2.037736 1.220575 0.550568 15 1 0 2.036797 -1.220960 0.551813 16 1 0 1.423421 -1.223735 -1.151414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448032 3.6259626 2.3555124 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 227.5739351031 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\HF\KK_HF_but_et.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000060 -0.000217 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208364 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 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 0.000051236 -0.000084339 -0.000049614 2 6 -0.000064061 0.000008046 -0.000030537 3 6 -0.000054365 0.000013179 -0.000036965 4 6 0.000055663 0.000063739 -0.000036857 5 1 0.000029035 0.000014013 0.000017991 6 1 -0.000001722 -0.000010083 0.000029299 7 1 0.000001254 -0.000003908 -0.000001776 8 1 0.000033056 -0.000017678 0.000020406 9 1 -0.000005312 0.000004497 0.000000055 10 1 0.000002324 0.000002856 0.000031363 11 6 0.000025115 -0.000056933 0.000050915 12 6 0.000014569 0.000062022 0.000067469 13 1 -0.000034184 -0.000005108 -0.000038084 14 1 -0.000015407 -0.000007269 0.000012199 15 1 -0.000045571 0.000006126 -0.000005355 16 1 0.000008371 0.000010837 -0.000030508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084339 RMS 0.000034445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084125 RMS 0.000024674 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08675 0.00267 0.01372 0.01496 0.01821 Eigenvalues --- 0.02069 0.02411 0.03109 0.03793 0.03929 Eigenvalues --- 0.03995 0.04214 0.05015 0.05642 0.06184 Eigenvalues --- 0.06217 0.06222 0.06451 0.07119 0.07635 Eigenvalues --- 0.07851 0.08792 0.08963 0.14019 0.14155 Eigenvalues --- 0.15518 0.19054 0.20588 0.33409 0.33492 Eigenvalues --- 0.33689 0.33721 0.33826 0.33889 0.34146 Eigenvalues --- 0.34306 0.34457 0.36365 0.37634 0.48264 Eigenvalues --- 0.48640 0.54019 Eigenvectors required to have negative eigenvalues: R10 R6 D43 D39 R12 1 0.56953 0.56858 -0.18269 0.17685 -0.16809 D1 D22 D4 D23 R2 1 -0.15714 0.15566 -0.14737 0.14650 0.14637 RFO step: Lambda0=4.171880427D-08 Lambda=-4.19823621D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057391 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58889 0.00008 0.00000 0.00006 0.00006 2.58895 R2 2.63509 -0.00005 0.00000 0.00001 0.00001 2.63510 R3 2.03044 0.00001 0.00000 0.00002 0.00002 2.03046 R4 2.02343 0.00003 0.00000 0.00010 0.00010 2.02353 R5 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R6 4.17498 0.00000 0.00000 0.00054 0.00054 4.17552 R7 2.58894 0.00006 0.00000 -0.00001 -0.00001 2.58893 R8 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R9 2.02344 0.00003 0.00000 0.00009 0.00009 2.02353 R10 4.17445 0.00001 0.00000 0.00085 0.00085 4.17530 R11 2.03044 0.00001 0.00000 0.00003 0.00003 2.03046 R12 2.60004 0.00006 0.00000 0.00000 0.00000 2.60004 R13 2.02343 0.00003 0.00000 0.00011 0.00011 2.02354 R14 2.02908 0.00002 0.00000 0.00005 0.00005 2.02913 R15 2.02908 0.00002 0.00000 0.00005 0.00005 2.02913 R16 2.02343 0.00003 0.00000 0.00011 0.00011 2.02354 A1 2.12012 -0.00003 0.00000 0.00001 0.00001 2.12013 A2 2.07545 0.00001 0.00000 0.00000 0.00000 2.07545 A3 2.06412 0.00002 0.00000 0.00014 0.00014 2.06426 A4 2.10884 0.00000 0.00000 -0.00002 -0.00002 2.10882 A5 2.09371 -0.00001 0.00000 -0.00002 -0.00002 2.09368 A6 1.77257 0.00008 0.00000 0.00051 0.00051 1.77308 A7 2.00107 0.00001 0.00000 0.00001 0.00001 2.00109 A8 1.49985 -0.00004 0.00000 -0.00046 -0.00046 1.49939 A9 1.80522 -0.00002 0.00000 -0.00001 -0.00001 1.80521 A10 2.09376 -0.00002 0.00000 -0.00003 -0.00003 2.09373 A11 2.10880 0.00000 0.00000 -0.00004 -0.00004 2.10876 A12 1.77245 0.00008 0.00000 0.00058 0.00058 1.77303 A13 2.00109 0.00001 0.00000 0.00000 0.00000 2.00109 A14 1.80508 -0.00001 0.00000 0.00009 0.00009 1.80517 A15 1.50005 -0.00004 0.00000 -0.00056 -0.00056 1.49949 A16 2.12012 -0.00003 0.00000 -0.00004 -0.00004 2.12008 A17 2.06411 0.00002 0.00000 0.00017 0.00017 2.06428 A18 2.07544 0.00001 0.00000 0.00004 0.00004 2.07548 A19 1.90495 -0.00002 0.00000 -0.00005 -0.00005 1.90490 A20 1.60151 0.00002 0.00000 0.00013 0.00013 1.60164 A21 1.58849 0.00002 0.00000 -0.00007 -0.00007 1.58841 A22 2.09402 0.00000 0.00000 -0.00006 -0.00006 2.09396 A23 2.09008 0.00000 0.00000 0.00004 0.00004 2.09012 A24 2.01002 0.00000 0.00000 0.00003 0.00003 2.01005 A25 1.90498 -0.00002 0.00000 -0.00007 -0.00007 1.90490 A26 1.58842 0.00003 0.00000 0.00018 0.00018 1.58860 A27 1.60155 0.00001 0.00000 -0.00012 -0.00012 1.60143 A28 2.09002 0.00000 0.00000 0.00006 0.00006 2.09008 A29 2.09408 0.00000 0.00000 -0.00008 -0.00008 2.09400 A30 2.01002 0.00000 0.00000 0.00003 0.00003 2.01005 D1 0.58215 0.00002 0.00000 0.00003 0.00003 0.58218 D2 -2.99961 -0.00001 0.00000 -0.00006 -0.00006 -2.99967 D3 -1.02647 0.00002 0.00000 0.00027 0.00027 -1.02619 D4 -2.79470 0.00003 0.00000 0.00081 0.00081 -2.79389 D5 -0.09327 0.00000 0.00000 0.00072 0.00072 -0.09256 D6 1.87987 0.00003 0.00000 0.00105 0.00105 1.88092 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.90779 0.00001 0.00000 0.00081 0.00081 2.90860 D9 -2.90778 0.00000 0.00000 -0.00077 -0.00077 -2.90855 D10 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D11 0.88202 -0.00001 0.00000 0.00003 0.00003 0.88205 D12 3.01314 -0.00001 0.00000 0.00015 0.00015 3.01330 D13 -1.25913 0.00000 0.00000 0.00019 0.00019 -1.25894 D14 -1.22379 0.00000 0.00000 0.00012 0.00012 -1.22367 D15 0.90733 0.00000 0.00000 0.00025 0.00025 0.90758 D16 2.91824 0.00000 0.00000 0.00028 0.00028 2.91853 D17 3.06289 0.00001 0.00000 0.00022 0.00022 3.06311 D18 -1.08917 0.00001 0.00000 0.00034 0.00034 -1.08883 D19 0.92174 0.00001 0.00000 0.00038 0.00038 0.92212 D20 2.99970 0.00001 0.00000 0.00005 0.00005 2.99975 D21 0.09341 0.00000 0.00000 -0.00079 -0.00079 0.09262 D22 -0.58199 -0.00003 0.00000 -0.00013 -0.00013 -0.58212 D23 2.79491 -0.00003 0.00000 -0.00098 -0.00098 2.79393 D24 1.02679 -0.00003 0.00000 -0.00045 -0.00045 1.02634 D25 -1.87949 -0.00003 0.00000 -0.00130 -0.00130 -1.88080 D26 -0.88325 0.00000 0.00000 0.00060 0.00060 -0.88266 D27 1.25780 0.00000 0.00000 0.00057 0.00057 1.25837 D28 -3.01447 0.00000 0.00000 0.00060 0.00060 -3.01387 D29 -3.06408 -0.00001 0.00000 0.00034 0.00034 -3.06373 D30 -0.92302 -0.00001 0.00000 0.00032 0.00032 -0.92270 D31 1.08789 0.00000 0.00000 0.00034 0.00034 1.08824 D32 1.22255 0.00000 0.00000 0.00047 0.00047 1.22302 D33 -2.91958 0.00000 0.00000 0.00044 0.00044 -2.91914 D34 -0.90867 0.00000 0.00000 0.00047 0.00047 -0.90819 D35 0.00069 0.00000 0.00000 -0.00036 -0.00036 0.00032 D36 -1.79184 -0.00001 0.00000 -0.00057 -0.00057 -1.79242 D37 1.81168 0.00000 0.00000 -0.00061 -0.00061 1.81107 D38 -1.81020 -0.00001 0.00000 -0.00046 -0.00046 -1.81066 D39 2.68045 -0.00003 0.00000 -0.00066 -0.00066 2.67979 D40 0.00079 -0.00001 0.00000 -0.00070 -0.00070 0.00009 D41 1.79331 0.00000 0.00000 -0.00047 -0.00047 1.79284 D42 0.00078 -0.00001 0.00000 -0.00068 -0.00068 0.00010 D43 -2.67888 0.00000 0.00000 -0.00072 -0.00072 -2.67960 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002362 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-1.890539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314354 0.680901 -0.259734 2 6 0 0.440114 1.407404 0.505008 3 6 0 0.405623 -1.417374 0.506779 4 6 0 1.297343 -0.713428 -0.258862 5 1 0 1.873225 1.182599 -1.028147 6 1 0 0.110020 1.043449 1.456426 7 1 0 0.324168 -2.482476 0.392670 8 1 0 1.843819 -1.229590 -1.026610 9 1 0 0.384680 2.474021 0.389445 10 1 0 0.084512 -1.044169 1.457687 11 6 0 -1.526265 -0.669763 -0.261761 12 6 0 -1.509634 0.706020 -0.262336 13 1 0 -1.406313 -1.206641 -1.180463 14 1 0 -2.057971 -1.195958 0.508554 15 1 0 -2.028393 1.245518 0.507606 16 1 0 -1.376834 1.239111 -1.181474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370011 0.000000 3 C 2.411658 2.824989 0.000000 4 C 1.394434 2.411694 1.370004 0.000000 5 H 1.074475 2.110665 3.357040 2.125643 0.000000 6 H 2.127690 1.070804 2.654216 2.727373 3.049813 7 H 3.378321 3.893229 1.074289 2.121578 4.225053 8 H 2.125655 3.357079 2.110676 1.074475 2.412369 9 H 2.121557 1.074290 3.893220 3.378326 2.427572 10 H 2.727254 2.654103 1.070804 2.127649 3.786471 11 C 3.145379 2.961285 2.209471 2.823946 3.946533 12 C 2.824101 2.209587 2.961173 3.145467 3.501047 13 H 3.436944 3.617090 2.484815 2.898683 4.060423 14 H 3.935154 3.608038 2.473524 3.475614 4.844923 15 H 3.475853 2.473811 3.607690 3.935157 4.193461 16 H 2.898913 2.484722 3.617217 3.437272 3.254164 6 7 8 9 10 6 H 0.000000 7 H 3.689117 0.000000 8 H 3.786586 2.427636 0.000000 9 H 1.805664 4.956867 4.225048 0.000000 10 H 2.087774 1.805664 3.049799 3.689025 0.000000 11 C 2.926549 2.671761 3.500838 3.736195 2.385641 12 C 2.385641 3.736090 3.946688 2.671904 2.926250 13 H 3.783564 2.664032 3.253853 4.384009 3.034599 14 H 3.257851 2.709823 4.193068 4.410156 2.348217 15 H 2.348170 4.409727 4.844998 2.710369 3.257251 16 H 3.034392 4.384238 4.060920 2.663779 3.783394 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070813 2.124124 0.000000 14 H 1.073768 2.124256 1.810401 0.000000 15 H 2.124232 1.073769 3.041323 2.441655 0.000000 16 H 2.124147 1.070811 2.445929 3.041332 1.810404 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 -1.293755 -0.697092 -0.290687 2 6 0 -0.428090 -1.412515 0.493995 3 6 0 -0.427799 1.412474 0.494134 4 6 0 -1.293625 0.697342 -0.290621 5 1 0 -1.829223 -1.205964 -1.070956 6 1 0 -0.123746 -1.044039 1.452234 7 1 0 -0.356699 2.478418 0.380966 8 1 0 -1.829023 1.206405 -1.070813 9 1 0 -0.357198 -2.478449 0.380604 10 1 0 -0.123512 1.043735 1.452289 11 6 0 1.529664 0.687859 -0.230459 12 6 0 1.529685 -0.688025 -0.230236 13 1 0 1.423774 1.222712 -1.152065 14 1 0 2.037638 1.220898 0.551084 15 1 0 2.037606 -1.220757 0.551552 16 1 0 1.423895 -1.223217 -1.151655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453267 3.6242689 2.3546458 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 227.5557381963 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\HF\KK_HF_but_et.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000032 -0.000122 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208561 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0018 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 0.000018964 0.000004334 -0.000000912 2 6 -0.000013147 -0.000008435 0.000002405 3 6 -0.000015784 0.000003714 0.000005167 4 6 0.000025222 0.000001907 0.000001083 5 1 -0.000004263 -0.000002001 0.000000032 6 1 0.000004060 0.000002353 -0.000012741 7 1 0.000000004 -0.000000581 0.000002252 8 1 -0.000005119 0.000002603 -0.000000174 9 1 -0.000002171 0.000000465 0.000004639 10 1 0.000000762 -0.000005888 -0.000011323 11 6 0.000001805 -0.000013934 0.000000902 12 6 0.000001823 0.000014968 -0.000000338 13 1 -0.000002915 0.000004880 0.000011244 14 1 -0.000004694 0.000004641 -0.000005933 15 1 0.000001140 -0.000000355 -0.000005286 16 1 -0.000005688 -0.000008672 0.000008985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025222 RMS 0.000007740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015263 RMS 0.000004721 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08560 0.00234 0.01372 0.01523 0.01820 Eigenvalues --- 0.02195 0.02469 0.03123 0.03781 0.03942 Eigenvalues --- 0.03993 0.04209 0.04943 0.05640 0.06185 Eigenvalues --- 0.06207 0.06218 0.06447 0.06994 0.07634 Eigenvalues --- 0.07824 0.08794 0.08967 0.14020 0.14140 Eigenvalues --- 0.15519 0.18758 0.20588 0.33409 0.33490 Eigenvalues --- 0.33689 0.33729 0.33826 0.33889 0.34146 Eigenvalues --- 0.34312 0.34457 0.36403 0.37676 0.48238 Eigenvalues --- 0.48642 0.54014 Eigenvectors required to have negative eigenvalues: R10 R6 D43 D39 R12 1 0.56755 0.56683 -0.18230 0.18169 -0.16741 D1 D22 D4 D23 R2 1 -0.15723 0.15493 -0.15213 0.15171 0.14617 RFO step: Lambda0=3.441085750D-10 Lambda=-1.48982098D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014346 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 2.58895 0.00001 0.00000 0.00000 0.00000 2.58895 R2 2.63510 0.00000 0.00000 0.00002 0.00002 2.63512 R3 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R4 2.02353 -0.00001 0.00000 -0.00004 -0.00004 2.02349 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R6 4.17552 0.00000 0.00000 -0.00005 -0.00005 4.17546 R7 2.58893 0.00002 0.00000 0.00002 0.00002 2.58895 R8 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R9 2.02353 -0.00001 0.00000 -0.00004 -0.00004 2.02349 R10 4.17530 0.00000 0.00000 0.00012 0.00012 4.17542 R11 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R12 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R13 2.02354 -0.00001 0.00000 -0.00004 -0.00004 2.02350 R14 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R15 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R16 2.02354 -0.00001 0.00000 -0.00004 -0.00004 2.02350 A1 2.12013 -0.00001 0.00000 -0.00003 -0.00003 2.12009 A2 2.07545 0.00000 0.00000 0.00002 0.00002 2.07547 A3 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 A4 2.10882 0.00000 0.00000 -0.00004 -0.00004 2.10878 A5 2.09368 0.00000 0.00000 0.00004 0.00004 2.09373 A6 1.77308 0.00001 0.00000 0.00007 0.00007 1.77315 A7 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00107 A8 1.49939 -0.00001 0.00000 -0.00003 -0.00003 1.49936 A9 1.80521 0.00000 0.00000 -0.00002 -0.00002 1.80519 A10 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A11 2.10876 0.00000 0.00000 0.00001 0.00001 2.10878 A12 1.77303 0.00001 0.00000 0.00011 0.00011 1.77314 A13 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00107 A14 1.80517 0.00000 0.00000 0.00001 0.00001 1.80517 A15 1.49949 -0.00001 0.00000 -0.00011 -0.00011 1.49938 A16 2.12008 -0.00001 0.00000 0.00000 0.00000 2.12009 A17 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A18 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A19 1.90490 0.00000 0.00000 0.00000 0.00000 1.90489 A20 1.60164 0.00000 0.00000 -0.00007 -0.00007 1.60157 A21 1.58841 0.00000 0.00000 0.00010 0.00010 1.58851 A22 2.09396 0.00000 0.00000 0.00001 0.00001 2.09398 A23 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A24 2.01005 0.00000 0.00000 0.00000 0.00000 2.01004 A25 1.90490 0.00000 0.00000 -0.00001 -0.00001 1.90489 A26 1.58860 0.00000 0.00000 -0.00004 -0.00004 1.58857 A27 1.60143 0.00000 0.00000 0.00008 0.00008 1.60151 A28 2.09008 0.00000 0.00000 0.00002 0.00002 2.09010 A29 2.09400 0.00000 0.00000 -0.00003 -0.00003 2.09398 A30 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01004 D1 0.58218 0.00000 0.00000 -0.00001 -0.00001 0.58218 D2 -2.99967 0.00000 0.00000 -0.00005 -0.00005 -2.99972 D3 -1.02619 0.00000 0.00000 0.00000 0.00000 -1.02620 D4 -2.79389 0.00000 0.00000 -0.00006 -0.00006 -2.79395 D5 -0.09256 0.00000 0.00000 -0.00011 -0.00011 -0.09266 D6 1.88092 0.00000 0.00000 -0.00006 -0.00006 1.88086 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90860 0.00000 0.00000 -0.00009 -0.00009 2.90852 D9 -2.90855 0.00000 0.00000 0.00005 0.00005 -2.90851 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 0.88205 0.00000 0.00000 0.00022 0.00022 0.88227 D12 3.01330 0.00000 0.00000 0.00023 0.00023 3.01352 D13 -1.25894 0.00000 0.00000 0.00022 0.00022 -1.25872 D14 -1.22367 0.00000 0.00000 0.00027 0.00027 -1.22340 D15 0.90758 0.00000 0.00000 0.00027 0.00027 0.90785 D16 2.91853 0.00000 0.00000 0.00026 0.00026 2.91879 D17 3.06311 0.00000 0.00000 0.00029 0.00029 3.06340 D18 -1.08883 0.00000 0.00000 0.00030 0.00030 -1.08853 D19 0.92212 0.00000 0.00000 0.00029 0.00029 0.92241 D20 2.99975 0.00000 0.00000 -0.00003 -0.00003 2.99972 D21 0.09262 0.00000 0.00000 0.00005 0.00005 0.09266 D22 -0.58212 0.00000 0.00000 -0.00006 -0.00006 -0.58217 D23 2.79393 0.00000 0.00000 0.00002 0.00002 2.79395 D24 1.02634 -0.00001 0.00000 -0.00012 -0.00012 1.02622 D25 -1.88080 0.00000 0.00000 -0.00004 -0.00004 -1.88084 D26 -0.88266 0.00000 0.00000 0.00029 0.00029 -0.88236 D27 1.25837 0.00000 0.00000 0.00028 0.00028 1.25865 D28 -3.01387 0.00000 0.00000 0.00027 0.00027 -3.01359 D29 -3.06373 0.00000 0.00000 0.00024 0.00024 -3.06349 D30 -0.92270 0.00000 0.00000 0.00022 0.00022 -0.92248 D31 1.08824 0.00000 0.00000 0.00022 0.00022 1.08846 D32 1.22302 0.00000 0.00000 0.00029 0.00029 1.22331 D33 -2.91914 0.00000 0.00000 0.00027 0.00027 -2.91886 D34 -0.90819 0.00000 0.00000 0.00027 0.00027 -0.90792 D35 0.00032 0.00000 0.00000 -0.00027 -0.00027 0.00005 D36 -1.79242 0.00000 0.00000 -0.00023 -0.00023 -1.79265 D37 1.81107 0.00000 0.00000 -0.00019 -0.00019 1.81088 D38 -1.81066 0.00000 0.00000 -0.00019 -0.00019 -1.81085 D39 2.67979 0.00000 0.00000 -0.00015 -0.00015 2.67964 D40 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D41 1.79284 0.00000 0.00000 -0.00016 -0.00016 1.79268 D42 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D43 -2.67960 0.00000 0.00000 -0.00008 -0.00008 -2.67967 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-7.277055D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0708 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2096 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0708 -DE/DX = 0.0 ! ! R10 R(3,11) 2.2095 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0745 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4743 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9146 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.2735 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.8264 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9592 -DE/DX = 0.0 ! ! A6 A(1,2,12) 101.5898 -DE/DX = 0.0 ! ! A7 A(6,2,9) 114.6537 -DE/DX = 0.0 ! ! A8 A(6,2,12) 85.9087 -DE/DX = 0.0 ! ! A9 A(9,2,12) 103.4308 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9619 -DE/DX = 0.0 ! ! A11 A(4,3,10) 120.8232 -DE/DX = 0.0 ! ! A12 A(4,3,11) 101.5872 -DE/DX = 0.0 ! ! A13 A(7,3,10) 114.6539 -DE/DX = 0.0 ! ! A14 A(7,3,11) 103.4284 -DE/DX = 0.0 ! ! A15 A(10,3,11) 85.9147 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.4718 -DE/DX = 0.0 ! ! A17 A(1,4,8) 118.2746 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.9162 -DE/DX = 0.0 ! ! A19 A(3,11,12) 109.1425 -DE/DX = 0.0 ! ! A20 A(3,11,13) 91.7669 -DE/DX = 0.0 ! ! A21 A(3,11,14) 91.0093 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.9752 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7551 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1672 -DE/DX = 0.0 ! ! A25 A(2,12,11) 109.1429 -DE/DX = 0.0 ! ! A26 A(2,12,15) 91.0202 -DE/DX = 0.0 ! ! A27 A(2,12,16) 91.7551 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.7528 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.9775 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1675 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 33.3566 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -171.8683 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -58.7965 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -160.0781 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -5.303 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 107.7688 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 166.6507 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.6477 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,12,11) 50.5375 -DE/DX = 0.0 ! ! D12 D(1,2,12,15) 172.6491 -DE/DX = 0.0 ! ! D13 D(1,2,12,16) -72.1319 -DE/DX = 0.0 ! ! D14 D(6,2,12,11) -70.1111 -DE/DX = 0.0 ! ! D15 D(6,2,12,15) 52.0005 -DE/DX = 0.0 ! ! D16 D(6,2,12,16) 167.2194 -DE/DX = 0.0 ! ! D17 D(9,2,12,11) 175.5032 -DE/DX = 0.0 ! ! D18 D(9,2,12,15) -62.3852 -DE/DX = 0.0 ! ! D19 D(9,2,12,16) 52.8338 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) 171.8732 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) 5.3066 -DE/DX = 0.0 ! ! D22 D(10,3,4,1) -33.3529 -DE/DX = 0.0 ! ! D23 D(10,3,4,8) 160.0804 -DE/DX = 0.0 ! ! D24 D(11,3,4,1) 58.805 -DE/DX = 0.0 ! ! D25 D(11,3,4,8) -107.7616 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -50.5725 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 72.0994 -DE/DX = 0.0 ! ! D28 D(4,3,11,14) -172.682 -DE/DX = 0.0 ! ! D29 D(7,3,11,12) -175.539 -DE/DX = 0.0 ! ! D30 D(7,3,11,13) -52.8671 -DE/DX = 0.0 ! ! D31 D(7,3,11,14) 62.3515 -DE/DX = 0.0 ! ! D32 D(10,3,11,12) 70.0739 -DE/DX = 0.0 ! ! D33 D(10,3,11,13) -167.2542 -DE/DX = 0.0 ! ! D34 D(10,3,11,14) -52.0356 -DE/DX = 0.0 ! ! D35 D(3,11,12,2) 0.0186 -DE/DX = 0.0 ! ! D36 D(3,11,12,15) -102.6978 -DE/DX = 0.0 ! ! D37 D(3,11,12,16) 103.7667 -DE/DX = 0.0 ! ! D38 D(13,11,12,2) -103.7431 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 153.5405 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0051 -DE/DX = 0.0 ! ! D41 D(14,11,12,2) 102.7223 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0059 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -153.5296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314354 0.680901 -0.259734 2 6 0 0.440114 1.407404 0.505008 3 6 0 0.405623 -1.417374 0.506779 4 6 0 1.297343 -0.713428 -0.258862 5 1 0 1.873225 1.182599 -1.028147 6 1 0 0.110020 1.043449 1.456426 7 1 0 0.324168 -2.482476 0.392670 8 1 0 1.843819 -1.229590 -1.026610 9 1 0 0.384680 2.474021 0.389445 10 1 0 0.084512 -1.044169 1.457687 11 6 0 -1.526265 -0.669763 -0.261761 12 6 0 -1.509634 0.706020 -0.262336 13 1 0 -1.406313 -1.206641 -1.180463 14 1 0 -2.057971 -1.195958 0.508554 15 1 0 -2.028393 1.245518 0.507606 16 1 0 -1.376834 1.239111 -1.181474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370011 0.000000 3 C 2.411658 2.824989 0.000000 4 C 1.394434 2.411694 1.370004 0.000000 5 H 1.074475 2.110665 3.357040 2.125643 0.000000 6 H 2.127690 1.070804 2.654216 2.727373 3.049813 7 H 3.378321 3.893229 1.074289 2.121578 4.225053 8 H 2.125655 3.357079 2.110676 1.074475 2.412369 9 H 2.121557 1.074290 3.893220 3.378326 2.427572 10 H 2.727254 2.654103 1.070804 2.127649 3.786471 11 C 3.145379 2.961285 2.209471 2.823946 3.946533 12 C 2.824101 2.209587 2.961173 3.145467 3.501047 13 H 3.436944 3.617090 2.484815 2.898683 4.060423 14 H 3.935154 3.608038 2.473524 3.475614 4.844923 15 H 3.475853 2.473811 3.607690 3.935157 4.193461 16 H 2.898913 2.484722 3.617217 3.437272 3.254164 6 7 8 9 10 6 H 0.000000 7 H 3.689117 0.000000 8 H 3.786586 2.427636 0.000000 9 H 1.805664 4.956867 4.225048 0.000000 10 H 2.087774 1.805664 3.049799 3.689025 0.000000 11 C 2.926549 2.671761 3.500838 3.736195 2.385641 12 C 2.385641 3.736090 3.946688 2.671904 2.926250 13 H 3.783564 2.664032 3.253853 4.384009 3.034599 14 H 3.257851 2.709823 4.193068 4.410156 2.348217 15 H 2.348170 4.409727 4.844998 2.710369 3.257251 16 H 3.034392 4.384238 4.060920 2.663779 3.783394 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070813 2.124124 0.000000 14 H 1.073768 2.124256 1.810401 0.000000 15 H 2.124232 1.073769 3.041323 2.441655 0.000000 16 H 2.124147 1.070811 2.445929 3.041332 1.810404 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 -1.293755 -0.697092 -0.290687 2 6 0 -0.428090 -1.412515 0.493995 3 6 0 -0.427799 1.412474 0.494134 4 6 0 -1.293625 0.697342 -0.290621 5 1 0 -1.829223 -1.205964 -1.070956 6 1 0 -0.123746 -1.044039 1.452234 7 1 0 -0.356699 2.478418 0.380966 8 1 0 -1.829023 1.206405 -1.070813 9 1 0 -0.357198 -2.478449 0.380604 10 1 0 -0.123512 1.043735 1.452289 11 6 0 1.529664 0.687859 -0.230459 12 6 0 1.529685 -0.688025 -0.230236 13 1 0 1.423774 1.222712 -1.152065 14 1 0 2.037638 1.220898 0.551084 15 1 0 2.037606 -1.220757 0.551552 16 1 0 1.423895 -1.223217 -1.151655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453267 3.6242689 2.3546458 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01489 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67579 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17296 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33398 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44670 0.49573 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00368 1.00718 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10665 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30189 1.31991 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38082 1.39956 1.42613 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52606 1.57276 1.63118 1.67553 Alpha virt. eigenvalues -- 1.78623 1.88044 1.92907 2.21314 2.29901 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237746 0.464822 -0.101942 0.426757 0.406087 -0.053644 2 C 0.464822 5.307974 -0.029679 -0.101932 -0.038994 0.400317 3 C -0.101942 -0.029679 5.308018 0.464810 0.002420 -0.000047 4 C 0.426757 -0.101932 0.464810 5.237765 -0.038916 0.000360 5 H 0.406087 -0.038994 0.002420 -0.038916 0.451172 0.001903 6 H -0.053644 0.400317 -0.000047 0.000360 0.001903 0.464862 7 H 0.003348 0.000194 0.391033 -0.046107 -0.000044 -0.000035 8 H -0.038913 0.002419 -0.038992 0.406086 -0.001634 0.000042 9 H -0.046111 0.391035 0.000194 0.003348 -0.002546 -0.024170 10 H 0.000360 -0.000046 0.400321 -0.053650 0.000042 0.004265 11 C -0.023502 -0.016152 0.057171 -0.028708 -0.000030 -0.004674 12 C -0.028694 0.057173 -0.016159 -0.023497 0.000679 -0.018151 13 H 0.000718 0.000841 -0.010063 -0.003437 0.000006 0.000012 14 H 0.000116 0.001090 -0.010778 0.000491 0.000001 0.000160 15 H 0.000491 -0.010768 0.001089 0.000116 -0.000006 -0.001610 16 H -0.003436 -0.010063 0.000841 0.000717 0.000067 0.000590 7 8 9 10 11 12 1 C 0.003348 -0.038913 -0.046111 0.000360 -0.023502 -0.028694 2 C 0.000194 0.002419 0.391035 -0.000046 -0.016152 0.057173 3 C 0.391033 -0.038992 0.000194 0.400321 0.057171 -0.016159 4 C -0.046107 0.406086 0.003348 -0.053650 -0.028708 -0.023497 5 H -0.000044 -0.001634 -0.002546 0.000042 -0.000030 0.000679 6 H -0.000035 0.000042 -0.024170 0.004265 -0.004674 -0.018151 7 H 0.470313 -0.002546 -0.000001 -0.024169 -0.005135 0.000408 8 H -0.002546 0.451163 -0.000044 0.001903 0.000679 -0.000030 9 H -0.000001 -0.000044 0.470320 -0.000035 0.000407 -0.005132 10 H -0.024169 0.001903 -0.000035 0.464868 -0.018156 -0.004678 11 C -0.005135 0.000679 0.000407 -0.018156 5.343586 0.439446 12 C 0.000408 -0.000030 -0.005132 -0.004678 0.439446 5.343568 13 H -0.000222 0.000067 -0.000011 0.000591 0.396622 -0.046147 14 H -0.000035 -0.000007 -0.000009 -0.001612 0.392403 -0.049498 15 H -0.000009 0.000001 -0.000034 0.000160 -0.049505 0.392403 16 H -0.000011 0.000006 -0.000223 0.000012 -0.046144 0.396626 13 14 15 16 1 C 0.000718 0.000116 0.000491 -0.003436 2 C 0.000841 0.001090 -0.010768 -0.010063 3 C -0.010063 -0.010778 0.001089 0.000841 4 C -0.003437 0.000491 0.000116 0.000717 5 H 0.000006 0.000001 -0.000006 0.000067 6 H 0.000012 0.000160 -0.001610 0.000590 7 H -0.000222 -0.000035 -0.000009 -0.000011 8 H 0.000067 -0.000007 0.000001 0.000006 9 H -0.000011 -0.000009 -0.000034 -0.000223 10 H 0.000591 -0.001612 0.000160 0.000012 11 C 0.396622 0.392403 -0.049505 -0.046144 12 C -0.046147 -0.049498 0.392403 0.396626 13 H 0.461738 -0.024573 0.002164 -0.002517 14 H -0.024573 0.478583 -0.002414 0.002163 15 H 0.002164 -0.002414 0.478601 -0.024574 16 H -0.002517 0.002163 -0.024574 0.461727 Mulliken charges: 1 1 C -0.244204 2 C -0.418232 3 C -0.418238 4 C -0.244203 5 H 0.219794 6 H 0.229820 7 H 0.213016 8 H 0.219797 9 H 0.213010 10 H 0.229824 11 C -0.438311 12 C -0.438318 13 H 0.224211 14 H 0.213918 15 H 0.213896 16 H 0.224218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024410 2 C 0.024598 3 C 0.024602 4 C -0.024406 11 C -0.000182 12 C -0.000203 Electronic spatial extent (au): = 597.2274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5718 Y= 0.0002 Z= 0.0646 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4386 YY= -35.8790 ZZ= -37.4484 XY= 0.0005 XZ= 3.1313 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8499 YY= 2.7097 ZZ= 1.1402 XY= 0.0005 XZ= 3.1313 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5914 YYY= 0.0003 ZZZ= 0.4239 XYY= 1.5826 XXY= 0.0010 XXZ= -2.4914 XZZ= 1.1422 YZZ= -0.0004 YYZ= -1.1554 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1417 YYYY= -301.8652 ZZZZ= -99.5558 XXXY= 0.0019 XXXZ= 20.6185 YYYX= 0.0027 YYYZ= 0.0028 ZZZX= 4.3656 ZZZY= -0.0020 XXYY= -119.1846 XXZZ= -80.1994 YYZZ= -69.6700 XXYZ= -0.0002 YYXZ= 5.4942 ZZXY= -0.0004 N-N= 2.275557381963D+02 E-N=-9.934119007721D+02 KE= 2.311841038023D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RHF|3-21G|C6H10|KK2311|03-Dec-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||KK_but_e t_noeigen_HF||0,1|C,1.3143537021,0.6809012831,-0.2597336177|C,0.440114 3675,1.4074042515,0.5050079005|C,0.4056225593,-1.4173740042,0.50677925 37|C,1.2973425276,-0.7134283643,-0.2588618005|H,1.8732247461,1.1825989 031,-1.028147357|H,0.1100204848,1.0434491113,1.4564260742|H,0.32416785 05,-2.4824757176,0.3926700641|H,1.8438189276,-1.2295898998,-1.02660969 11|H,0.3846798335,2.4740208906,0.389444668|H,0.0845115053,-1.044168898 5,1.4576873319|C,-1.5262646844,-0.6697633607,-0.261760684|C,-1.5096341 786,0.7060196611,-0.2623359892|H,-1.4063131845,-1.206640928,-1.1804628 121|H,-2.0579709045,-1.1959578207,0.5085542379|H,-2.0283926513,1.24551 82352,0.5076064167|H,-1.3768339011,1.2391106579,-1.1814739953||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMSD=4.754e-009|RMSF=7.740 e-006|Dipole=-0.2254764,0.0026818,0.020393|Quadrupole=-2.7558769,2.013 9314,0.7419455,0.0567116,-2.4083621,0.0284525|PG=C01 [X(C6H10)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See 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 Dec 03 16:38:29 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\HF\KK_HF_but_et.chk" -------------------- KK_but_et_noeigen_HF -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3143537021,0.6809012831,-0.2597336177 C,0,0.4401143675,1.4074042515,0.5050079005 C,0,0.4056225593,-1.4173740042,0.5067792537 C,0,1.2973425276,-0.7134283643,-0.2588618005 H,0,1.8732247461,1.1825989031,-1.028147357 H,0,0.1100204848,1.0434491113,1.4564260742 H,0,0.3241678505,-2.4824757176,0.3926700641 H,0,1.8438189276,-1.2295898998,-1.0266096911 H,0,0.3846798335,2.4740208906,0.389444668 H,0,0.0845115053,-1.0441688985,1.4576873319 C,0,-1.5262646844,-0.6697633607,-0.261760684 C,0,-1.5096341786,0.7060196611,-0.2623359892 H,0,-1.4063131845,-1.206640928,-1.1804628121 H,0,-2.0579709045,-1.1959578207,0.5085542379 H,0,-2.0283926513,1.2455182352,0.5076064167 H,0,-1.3768339011,1.2391106579,-1.1814739953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2096 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.2095 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9146 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.2735 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.8264 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9592 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 101.5898 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 114.6537 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 85.9087 calculate D2E/DX2 analytically ! ! A9 A(9,2,12) 103.4308 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9619 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 120.8232 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 101.5872 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 114.6539 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 103.4284 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 85.9147 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.4718 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 118.2746 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 118.9162 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 109.1425 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 91.7669 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 91.0093 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.9752 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.7551 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.1672 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 109.1429 calculate D2E/DX2 analytically ! ! A26 A(2,12,15) 91.0202 calculate D2E/DX2 analytically ! ! A27 A(2,12,16) 91.7551 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 119.7528 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 119.9775 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.1675 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 33.3566 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -171.8683 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -58.7965 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -160.0781 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -5.303 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) 107.7688 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 166.6507 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.6477 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0022 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,11) 50.5375 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,15) 172.6491 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,16) -72.1319 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,11) -70.1111 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,15) 52.0005 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,16) 167.2194 calculate D2E/DX2 analytically ! ! D17 D(9,2,12,11) 175.5032 calculate D2E/DX2 analytically ! ! D18 D(9,2,12,15) -62.3852 calculate D2E/DX2 analytically ! ! D19 D(9,2,12,16) 52.8338 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) 171.8732 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) 5.3066 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,1) -33.3529 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,8) 160.0804 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,1) 58.805 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,8) -107.7616 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -50.5725 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 72.0994 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,14) -172.682 calculate D2E/DX2 analytically ! ! D29 D(7,3,11,12) -175.539 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,13) -52.8671 calculate D2E/DX2 analytically ! ! D31 D(7,3,11,14) 62.3515 calculate D2E/DX2 analytically ! ! D32 D(10,3,11,12) 70.0739 calculate D2E/DX2 analytically ! ! D33 D(10,3,11,13) -167.2542 calculate D2E/DX2 analytically ! ! D34 D(10,3,11,14) -52.0356 calculate D2E/DX2 analytically ! ! D35 D(3,11,12,2) 0.0186 calculate D2E/DX2 analytically ! ! D36 D(3,11,12,15) -102.6978 calculate D2E/DX2 analytically ! ! D37 D(3,11,12,16) 103.7667 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,2) -103.7431 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 153.5405 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0051 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,2) 102.7223 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0059 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -153.5296 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 1.314354 0.680901 -0.259734 2 6 0 0.440114 1.407404 0.505008 3 6 0 0.405623 -1.417374 0.506779 4 6 0 1.297343 -0.713428 -0.258862 5 1 0 1.873225 1.182599 -1.028147 6 1 0 0.110020 1.043449 1.456426 7 1 0 0.324168 -2.482476 0.392670 8 1 0 1.843819 -1.229590 -1.026610 9 1 0 0.384680 2.474021 0.389445 10 1 0 0.084512 -1.044169 1.457687 11 6 0 -1.526265 -0.669763 -0.261761 12 6 0 -1.509634 0.706020 -0.262336 13 1 0 -1.406313 -1.206641 -1.180463 14 1 0 -2.057971 -1.195958 0.508554 15 1 0 -2.028393 1.245518 0.507606 16 1 0 -1.376834 1.239111 -1.181474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370011 0.000000 3 C 2.411658 2.824989 0.000000 4 C 1.394434 2.411694 1.370004 0.000000 5 H 1.074475 2.110665 3.357040 2.125643 0.000000 6 H 2.127690 1.070804 2.654216 2.727373 3.049813 7 H 3.378321 3.893229 1.074289 2.121578 4.225053 8 H 2.125655 3.357079 2.110676 1.074475 2.412369 9 H 2.121557 1.074290 3.893220 3.378326 2.427572 10 H 2.727254 2.654103 1.070804 2.127649 3.786471 11 C 3.145379 2.961285 2.209471 2.823946 3.946533 12 C 2.824101 2.209587 2.961173 3.145467 3.501047 13 H 3.436944 3.617090 2.484815 2.898683 4.060423 14 H 3.935154 3.608038 2.473524 3.475614 4.844923 15 H 3.475853 2.473811 3.607690 3.935157 4.193461 16 H 2.898913 2.484722 3.617217 3.437272 3.254164 6 7 8 9 10 6 H 0.000000 7 H 3.689117 0.000000 8 H 3.786586 2.427636 0.000000 9 H 1.805664 4.956867 4.225048 0.000000 10 H 2.087774 1.805664 3.049799 3.689025 0.000000 11 C 2.926549 2.671761 3.500838 3.736195 2.385641 12 C 2.385641 3.736090 3.946688 2.671904 2.926250 13 H 3.783564 2.664032 3.253853 4.384009 3.034599 14 H 3.257851 2.709823 4.193068 4.410156 2.348217 15 H 2.348170 4.409727 4.844998 2.710369 3.257251 16 H 3.034392 4.384238 4.060920 2.663779 3.783394 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070813 2.124124 0.000000 14 H 1.073768 2.124256 1.810401 0.000000 15 H 2.124232 1.073769 3.041323 2.441655 0.000000 16 H 2.124147 1.070811 2.445929 3.041332 1.810404 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 -1.293755 -0.697092 -0.290687 2 6 0 -0.428090 -1.412515 0.493995 3 6 0 -0.427799 1.412474 0.494134 4 6 0 -1.293625 0.697342 -0.290621 5 1 0 -1.829223 -1.205964 -1.070956 6 1 0 -0.123746 -1.044039 1.452234 7 1 0 -0.356699 2.478418 0.380966 8 1 0 -1.829023 1.206405 -1.070813 9 1 0 -0.357198 -2.478449 0.380604 10 1 0 -0.123512 1.043735 1.452289 11 6 0 1.529664 0.687859 -0.230459 12 6 0 1.529685 -0.688025 -0.230236 13 1 0 1.423774 1.222712 -1.152065 14 1 0 2.037638 1.220898 0.551084 15 1 0 2.037606 -1.220757 0.551552 16 1 0 1.423895 -1.223217 -1.151655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453267 3.6242689 2.3546458 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 227.5557381963 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\HF\KK_HF_but_et.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=4724156. 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) = -231.603208561 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -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 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=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.74D-09 1.34D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-10 2.71D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.51D-12 4.63D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.23D-14 5.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. 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= 6.52D-02 9.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.52D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01489 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67579 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17296 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33398 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44670 0.49573 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00368 1.00718 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10665 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30189 1.31991 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38082 1.39956 1.42613 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52606 1.57276 1.63118 1.67553 Alpha virt. eigenvalues -- 1.78623 1.88044 1.92907 2.21314 2.29901 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237746 0.464822 -0.101942 0.426757 0.406087 -0.053644 2 C 0.464822 5.307974 -0.029679 -0.101932 -0.038994 0.400317 3 C -0.101942 -0.029679 5.308018 0.464810 0.002420 -0.000047 4 C 0.426757 -0.101932 0.464810 5.237765 -0.038916 0.000360 5 H 0.406087 -0.038994 0.002420 -0.038916 0.451172 0.001903 6 H -0.053644 0.400317 -0.000047 0.000360 0.001903 0.464862 7 H 0.003348 0.000194 0.391033 -0.046107 -0.000044 -0.000035 8 H -0.038913 0.002419 -0.038992 0.406086 -0.001634 0.000042 9 H -0.046111 0.391035 0.000194 0.003348 -0.002546 -0.024170 10 H 0.000360 -0.000046 0.400321 -0.053650 0.000042 0.004265 11 C -0.023502 -0.016152 0.057171 -0.028708 -0.000030 -0.004674 12 C -0.028694 0.057173 -0.016159 -0.023497 0.000679 -0.018151 13 H 0.000718 0.000841 -0.010063 -0.003437 0.000006 0.000012 14 H 0.000116 0.001090 -0.010778 0.000491 0.000001 0.000160 15 H 0.000491 -0.010768 0.001089 0.000116 -0.000006 -0.001610 16 H -0.003436 -0.010063 0.000841 0.000717 0.000067 0.000590 7 8 9 10 11 12 1 C 0.003348 -0.038913 -0.046111 0.000360 -0.023502 -0.028694 2 C 0.000194 0.002419 0.391035 -0.000046 -0.016152 0.057173 3 C 0.391033 -0.038992 0.000194 0.400321 0.057171 -0.016159 4 C -0.046107 0.406086 0.003348 -0.053650 -0.028708 -0.023497 5 H -0.000044 -0.001634 -0.002546 0.000042 -0.000030 0.000679 6 H -0.000035 0.000042 -0.024170 0.004265 -0.004674 -0.018151 7 H 0.470313 -0.002546 -0.000001 -0.024169 -0.005135 0.000408 8 H -0.002546 0.451163 -0.000044 0.001903 0.000679 -0.000030 9 H -0.000001 -0.000044 0.470320 -0.000035 0.000407 -0.005132 10 H -0.024169 0.001903 -0.000035 0.464868 -0.018156 -0.004678 11 C -0.005135 0.000679 0.000407 -0.018156 5.343586 0.439446 12 C 0.000408 -0.000030 -0.005132 -0.004678 0.439446 5.343568 13 H -0.000222 0.000067 -0.000011 0.000591 0.396622 -0.046147 14 H -0.000035 -0.000007 -0.000009 -0.001612 0.392403 -0.049498 15 H -0.000009 0.000001 -0.000034 0.000160 -0.049505 0.392403 16 H -0.000011 0.000006 -0.000223 0.000012 -0.046144 0.396626 13 14 15 16 1 C 0.000718 0.000116 0.000491 -0.003436 2 C 0.000841 0.001090 -0.010768 -0.010063 3 C -0.010063 -0.010778 0.001089 0.000841 4 C -0.003437 0.000491 0.000116 0.000717 5 H 0.000006 0.000001 -0.000006 0.000067 6 H 0.000012 0.000160 -0.001610 0.000590 7 H -0.000222 -0.000035 -0.000009 -0.000011 8 H 0.000067 -0.000007 0.000001 0.000006 9 H -0.000011 -0.000009 -0.000034 -0.000223 10 H 0.000591 -0.001612 0.000160 0.000012 11 C 0.396622 0.392403 -0.049505 -0.046144 12 C -0.046147 -0.049498 0.392403 0.396626 13 H 0.461738 -0.024573 0.002164 -0.002517 14 H -0.024573 0.478583 -0.002414 0.002163 15 H 0.002164 -0.002414 0.478601 -0.024574 16 H -0.002517 0.002163 -0.024574 0.461727 Mulliken charges: 1 1 C -0.244204 2 C -0.418232 3 C -0.418238 4 C -0.244203 5 H 0.219794 6 H 0.229820 7 H 0.213016 8 H 0.219797 9 H 0.213010 10 H 0.229824 11 C -0.438311 12 C -0.438318 13 H 0.224211 14 H 0.213918 15 H 0.213896 16 H 0.224218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024410 2 C 0.024598 3 C 0.024602 4 C -0.024406 11 C -0.000182 12 C -0.000203 APT charges: 1 1 C -0.109170 2 C 0.065783 3 C 0.065791 4 C -0.109194 5 H 0.029479 6 H 0.012564 7 H 0.016411 8 H 0.029486 9 H 0.016398 10 H 0.012548 11 C -0.048040 12 C -0.048083 13 H 0.009089 14 H 0.023927 15 H 0.023894 16 H 0.009117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079691 2 C 0.094744 3 C 0.094750 4 C -0.079708 11 C -0.015023 12 C -0.015072 Electronic spatial extent (au): = 597.2274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5718 Y= 0.0002 Z= 0.0646 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4386 YY= -35.8790 ZZ= -37.4484 XY= 0.0005 XZ= 3.1313 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8499 YY= 2.7097 ZZ= 1.1402 XY= 0.0005 XZ= 3.1313 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5914 YYY= 0.0003 ZZZ= 0.4239 XYY= 1.5826 XXY= 0.0010 XXZ= -2.4914 XZZ= 1.1422 YZZ= -0.0004 YYZ= -1.1554 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1417 YYYY= -301.8652 ZZZZ= -99.5558 XXXY= 0.0019 XXXZ= 20.6185 YYYX= 0.0027 YYYZ= 0.0028 ZZZX= 4.3656 ZZZY= -0.0020 XXYY= -119.1846 XXZZ= -80.1994 YYZZ= -69.6700 XXYZ= -0.0002 YYXZ= 5.4942 ZZXY= -0.0004 N-N= 2.275557381963D+02 E-N=-9.934119008695D+02 KE= 2.311841038400D+02 Exact polarizability: 65.862 0.000 73.838 7.844 -0.001 45.333 Approx polarizability: 63.457 -0.001 72.913 9.113 -0.001 42.214 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 --- -818.4029 -1.3821 0.0005 0.0006 0.0007 1.2998 Low frequencies --- 2.9489 166.6052 284.3850 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8823537 2.3431194 1.2186183 Diagonal vibrational hyperpolarizability: 62.9784302 -0.0039838 4.2617807 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 -- -818.4029 166.6052 284.3850 Red. masses -- 7.0076 2.0105 4.4040 Frc consts -- 2.7654 0.0329 0.2099 IR Inten -- 9.3163 0.6934 1.1443 Raman Activ -- 185.8922 0.1519 5.9219 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 2 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 3 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 4 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 5 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.11 6 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 7 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 8 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 9 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 10 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 11 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 12 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 13 1 0.20 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 14 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 15 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 16 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 4 5 6 A A A Frequencies -- 324.4769 426.9336 476.4339 Red. masses -- 2.7562 2.5600 2.6361 Frc consts -- 0.1710 0.2749 0.3525 IR Inten -- 0.5657 0.2494 2.9948 Raman Activ -- 10.2409 8.2717 7.0829 Depolar (P) -- 0.6209 0.7171 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 2 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 3 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 4 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 5 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 6 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.30 0.05 -0.13 7 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 0.14 0.01 -0.05 8 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 9 1 -0.03 0.03 0.28 0.04 0.20 0.33 -0.14 0.01 0.05 10 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.05 0.13 11 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 12 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 13 1 -0.26 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.09 14 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 15 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 16 1 -0.26 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 7 8 9 A A A Frequencies -- 567.4769 668.8741 730.7826 Red. masses -- 2.6459 2.0084 1.1030 Frc consts -- 0.5020 0.5294 0.3471 IR Inten -- 0.5526 0.2287 4.0986 Raman Activ -- 6.5078 1.1968 15.1476 Depolar (P) -- 0.7500 0.7500 0.5992 Depolar (U) -- 0.8571 0.8571 0.7494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 2 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 3 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 5 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 6 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 7 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 8 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 9 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 10 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 11 6 0.13 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 12 6 -0.13 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 13 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 14 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 15 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 16 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.5689 867.8978 896.4323 Red. masses -- 1.2067 1.2975 1.4424 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8241 0.7219 1.1297 Raman Activ -- 9.6587 107.6535 4.5575 Depolar (P) -- 0.6668 0.2148 0.7500 Depolar (U) -- 0.8001 0.3536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 2 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.02 -0.04 -0.02 3 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 4 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 5 1 0.37 0.04 -0.29 -0.04 -0.04 0.07 -0.09 -0.01 0.12 6 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.13 -0.18 7 1 0.36 -0.11 -0.29 0.24 -0.04 -0.04 0.44 -0.11 -0.32 8 1 0.37 -0.04 -0.28 -0.04 0.04 0.07 0.09 -0.01 -0.12 9 1 0.36 0.11 -0.29 0.24 0.04 -0.04 -0.44 -0.11 0.32 10 1 -0.14 0.09 0.11 0.32 -0.17 -0.21 -0.29 0.13 0.18 11 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 12 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.02 0.01 13 1 -0.02 0.00 0.00 -0.38 -0.06 0.09 -0.01 -0.02 -0.03 14 1 -0.06 0.01 0.02 -0.27 0.09 0.07 0.11 0.02 -0.05 15 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.02 0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 966.6094 1045.2796 1090.3355 Red. masses -- 1.0262 1.7381 1.2143 Frc consts -- 0.5649 1.1189 0.8506 IR Inten -- 0.4613 16.8362 18.8080 Raman Activ -- 7.3681 11.3110 6.5022 Depolar (P) -- 0.6250 0.0495 0.1018 Depolar (U) -- 0.7693 0.0943 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 2 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 3 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 4 6 0.00 -0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 5 1 0.02 0.01 -0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 6 1 -0.04 -0.01 0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 7 1 -0.06 0.01 0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 8 1 0.02 -0.01 -0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 9 1 -0.06 -0.01 0.02 -0.33 0.15 -0.42 0.38 0.03 -0.18 10 1 -0.04 0.01 0.02 0.10 0.27 0.10 -0.23 0.10 0.17 11 6 0.01 0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 12 6 0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 13 1 0.09 -0.42 -0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 14 1 -0.18 0.43 -0.15 -0.10 0.01 0.05 -0.07 0.03 0.02 15 1 -0.18 -0.43 -0.15 -0.10 -0.01 0.05 -0.07 -0.03 0.02 16 1 0.09 0.42 -0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1097.9861 1116.0265 1145.9594 Red. masses -- 1.1649 1.1515 1.2006 Frc consts -- 0.8275 0.8450 0.9289 IR Inten -- 15.9811 0.6254 12.5371 Raman Activ -- 1.8829 0.4138 0.8698 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.00 -0.04 -0.06 0.00 0.06 2 6 0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.02 -0.02 3 6 -0.05 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 0.02 4 6 0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 5 1 -0.03 0.04 -0.02 -0.20 -0.02 0.14 0.43 0.09 -0.34 6 1 -0.30 -0.07 0.13 0.06 0.00 -0.02 0.20 0.09 -0.13 7 1 0.27 -0.04 -0.16 -0.09 0.02 0.08 0.12 -0.04 -0.14 8 1 0.03 0.04 0.02 0.20 -0.02 -0.14 -0.43 0.09 0.34 9 1 -0.27 -0.04 0.16 0.09 0.02 -0.08 -0.12 -0.04 0.14 10 1 0.30 -0.07 -0.13 -0.06 0.00 0.02 -0.20 0.09 0.13 11 6 0.05 -0.01 -0.04 -0.04 0.00 -0.05 -0.02 0.01 -0.02 12 6 -0.05 -0.01 0.04 0.04 0.00 0.05 0.02 0.01 0.02 13 1 -0.12 0.11 0.06 0.54 0.00 -0.12 0.25 -0.01 -0.07 14 1 -0.44 0.08 0.21 -0.28 -0.07 0.16 -0.08 -0.02 0.04 15 1 0.44 0.08 -0.21 0.28 -0.07 -0.16 0.08 -0.02 -0.04 16 1 0.12 0.11 -0.06 -0.54 0.00 0.12 -0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.3368 1176.6155 1213.3594 Red. masses -- 1.3112 1.1833 1.4726 Frc consts -- 1.0690 0.9652 1.2774 IR Inten -- 0.6144 59.2556 1.0180 Raman Activ -- 0.7635 1.2866 12.8739 Depolar (P) -- 0.7470 0.5382 0.1319 Depolar (U) -- 0.8551 0.6998 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 0.02 0.07 0.08 0.05 2 6 -0.07 -0.02 0.04 0.04 -0.01 -0.04 -0.07 0.01 -0.04 3 6 0.06 -0.02 -0.03 0.05 0.00 -0.05 -0.07 -0.01 -0.04 4 6 -0.01 0.02 0.02 0.00 -0.01 0.03 0.07 -0.08 0.05 5 1 0.03 0.02 -0.04 -0.05 0.14 -0.02 -0.17 0.46 -0.02 6 1 0.43 0.08 -0.17 -0.39 0.03 0.09 -0.17 0.26 -0.11 7 1 -0.27 0.02 0.09 -0.15 0.05 0.18 0.28 -0.04 0.01 8 1 -0.02 0.04 0.04 -0.05 -0.14 -0.02 -0.17 -0.46 -0.02 9 1 0.29 0.03 -0.12 -0.11 -0.04 0.16 0.28 0.04 0.01 10 1 -0.35 0.09 0.15 -0.46 -0.02 0.12 -0.17 -0.26 -0.11 11 6 0.07 -0.02 -0.03 0.05 0.01 -0.03 -0.02 -0.01 0.01 12 6 -0.08 -0.02 0.03 0.04 -0.01 -0.02 -0.02 0.01 0.01 13 1 -0.23 0.06 0.06 -0.33 0.14 0.10 0.12 -0.06 -0.05 14 1 -0.29 0.10 0.12 -0.30 0.11 0.12 0.14 -0.06 -0.06 15 1 0.34 0.11 -0.14 -0.25 -0.10 0.10 0.14 0.06 -0.06 16 1 0.29 0.09 -0.08 -0.29 -0.13 0.09 0.12 0.06 -0.05 22 23 24 A A A Frequencies -- 1230.9499 1349.8454 1387.0857 Red. masses -- 1.5183 1.8535 1.5029 Frc consts -- 1.3555 1.9899 1.7037 IR Inten -- 0.4112 0.6840 0.0016 Raman Activ -- 5.5556 41.4171 1.6381 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 2 6 -0.04 0.12 -0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 3 6 0.04 0.12 0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 4 6 0.01 -0.08 0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 5 1 0.15 -0.34 0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 6 1 0.21 -0.18 0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 7 1 0.39 0.13 0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 8 1 -0.15 -0.34 -0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 9 1 -0.39 0.13 -0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 10 1 -0.21 -0.18 -0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 11 6 0.01 0.00 -0.01 0.02 0.18 0.00 0.03 0.00 0.10 12 6 -0.01 0.00 0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 13 1 -0.02 0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.13 14 1 -0.04 0.01 0.02 -0.11 0.35 -0.02 -0.08 0.34 -0.07 15 1 0.04 0.01 -0.02 -0.11 -0.35 -0.02 0.09 0.34 0.07 16 1 0.02 0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.13 25 26 27 A A A Frequencies -- 1401.4117 1438.6773 1597.4756 Red. masses -- 1.4780 1.5598 1.2299 Frc consts -- 1.7103 1.9022 1.8493 IR Inten -- 0.0236 0.4904 2.9591 Raman Activ -- 4.8389 5.4995 5.3730 Depolar (P) -- 0.7500 0.3040 0.7500 Depolar (U) -- 0.8571 0.4662 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 2 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 3 6 0.05 -0.01 0.07 0.06 0.01 0.07 0.01 0.00 0.02 4 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 5 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 6 1 -0.21 0.21 -0.11 0.22 -0.21 0.11 0.10 -0.34 0.09 7 1 -0.06 0.00 0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 8 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 9 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 10 1 0.21 0.21 0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 11 6 0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 13 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 14 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 15 1 0.17 0.33 0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 16 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1488 1634.1650 1690.4601 Red. masses -- 1.1065 1.8248 1.2488 Frc consts -- 1.7388 2.8711 2.1026 IR Inten -- 2.7750 7.5486 3.6959 Raman Activ -- 4.4662 11.7900 12.2655 Depolar (P) -- 0.7500 0.4572 0.5177 Depolar (U) -- 0.8571 0.6275 0.6822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 -0.02 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 0.04 3 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.02 0.04 0.04 4 6 0.00 0.00 0.00 -0.03 -0.18 -0.02 -0.01 -0.01 -0.01 5 1 0.01 -0.01 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 6 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 7 1 -0.01 0.00 0.00 0.26 0.06 0.33 -0.13 0.00 -0.31 8 1 -0.01 -0.01 0.00 0.20 0.31 0.16 0.01 0.02 -0.01 9 1 0.01 0.00 0.00 0.26 -0.06 0.33 -0.13 0.00 -0.31 10 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 -0.09 11 6 0.01 0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 12 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 0.02 -0.08 -0.01 13 1 -0.19 -0.40 -0.24 -0.13 -0.15 -0.07 -0.17 -0.26 -0.18 14 1 -0.01 -0.38 0.31 -0.05 -0.15 0.14 -0.02 -0.25 0.25 15 1 0.01 -0.38 -0.31 -0.05 0.15 0.14 -0.02 0.25 0.25 16 1 0.19 -0.40 0.24 -0.13 0.15 -0.07 -0.17 0.26 -0.18 31 32 33 A A A Frequencies -- 1724.8295 1736.3478 3315.5780 Red. masses -- 1.8405 2.0133 1.0593 Frc consts -- 3.2261 3.5763 6.8613 IR Inten -- 2.7493 2.7277 1.9350 Raman Activ -- 16.6344 9.1900 7.5549 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.03 0.09 -0.09 0.09 0.01 0.01 0.02 2 6 -0.05 0.07 -0.05 -0.08 0.09 -0.09 0.01 -0.02 0.01 3 6 -0.05 -0.07 -0.05 0.08 0.09 0.09 -0.01 -0.02 -0.01 4 6 0.04 0.11 0.03 -0.09 -0.09 -0.09 -0.01 0.01 -0.02 5 1 -0.08 0.12 -0.04 -0.10 0.36 -0.05 -0.15 -0.14 -0.21 6 1 0.07 -0.38 0.09 0.07 -0.39 0.05 -0.05 -0.07 -0.16 7 1 0.10 -0.05 0.26 -0.16 0.07 -0.34 0.02 0.29 -0.04 8 1 -0.07 -0.12 -0.04 0.10 0.36 0.05 0.15 -0.14 0.21 9 1 0.10 0.05 0.26 0.16 0.07 0.34 -0.02 0.29 0.04 10 1 0.07 0.38 0.09 -0.07 -0.39 -0.05 0.05 -0.07 0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 13 1 -0.11 -0.23 -0.19 -0.01 0.00 0.00 0.04 -0.14 0.25 14 1 0.04 -0.22 0.21 -0.02 0.00 0.01 -0.21 -0.22 -0.34 15 1 0.04 0.22 0.21 0.02 0.00 -0.01 0.21 -0.22 0.34 16 1 -0.11 0.23 -0.19 0.01 0.00 0.00 -0.04 -0.14 -0.25 34 35 36 A A A Frequencies -- 3319.2003 3323.5137 3331.6674 Red. masses -- 1.0708 1.0626 1.0704 Frc consts -- 6.9505 6.9154 7.0006 IR Inten -- 0.8157 11.0982 32.0408 Raman Activ -- 73.3442 76.8458 8.0463 Depolar (P) -- 0.7500 0.5749 0.7500 Depolar (U) -- 0.8571 0.7301 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 2 6 0.00 0.02 0.00 -0.01 0.04 -0.02 0.01 -0.03 0.02 3 6 0.00 0.02 0.00 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 4 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.01 0.02 5 1 0.26 0.24 0.38 0.13 0.12 0.19 0.18 0.17 0.26 6 1 0.02 0.02 0.05 0.10 0.13 0.29 -0.11 -0.13 -0.31 7 1 -0.01 -0.21 0.03 0.04 0.54 -0.07 0.03 0.45 -0.06 8 1 -0.26 0.24 -0.38 0.13 -0.12 0.19 -0.18 0.17 -0.26 9 1 0.01 -0.21 -0.03 0.04 -0.54 -0.07 -0.03 0.45 0.06 10 1 -0.02 0.02 -0.05 0.10 -0.13 0.29 0.11 -0.13 0.31 11 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.03 -0.11 0.20 0.01 -0.05 0.08 -0.01 0.05 -0.09 14 1 -0.16 -0.17 -0.26 -0.07 -0.07 -0.11 0.07 0.07 0.11 15 1 0.16 -0.17 0.26 -0.07 0.07 -0.11 -0.07 0.07 -0.11 16 1 -0.03 -0.11 -0.20 0.01 0.05 0.08 0.01 0.05 0.09 37 38 39 A A A Frequencies -- 3334.7130 3348.0388 3395.4160 Red. masses -- 1.0654 1.0901 1.1116 Frc consts -- 6.9802 7.1994 7.5504 IR Inten -- 12.9198 14.2445 0.4563 Raman Activ -- 128.1269 227.3112 57.8783 Depolar (P) -- 0.0865 0.1187 0.7500 Depolar (U) -- 0.1592 0.2122 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 3 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 4 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 5 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.02 6 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.06 0.16 7 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 0.01 0.14 -0.01 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.02 9 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 -0.01 0.14 0.01 10 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 -0.06 0.06 -0.16 11 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 12 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 13 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 0.06 -0.29 0.49 14 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 0.16 0.17 0.25 15 1 0.26 -0.27 0.41 -0.02 0.02 -0.04 -0.16 0.17 -0.25 16 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 -0.29 -0.49 40 41 42 A A A Frequencies -- 3408.2109 3408.8594 3425.3939 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6121 7.6127 7.7080 IR Inten -- 12.9152 4.7702 20.2477 Raman Activ -- 14.1659 81.0247 37.7718 Depolar (P) -- 0.7500 0.7153 0.6936 Depolar (U) -- 0.8571 0.8340 0.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 -0.05 0.04 -0.01 0.05 -0.05 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.04 0.04 0.06 0.05 0.05 0.07 -0.01 -0.01 -0.01 6 1 0.17 0.19 0.49 0.17 0.19 0.50 -0.04 -0.05 -0.12 7 1 0.03 0.35 -0.03 -0.03 -0.37 0.04 0.01 0.08 -0.01 8 1 -0.04 0.04 -0.06 0.05 -0.05 0.08 -0.01 0.01 -0.01 9 1 -0.03 0.36 0.03 -0.03 0.37 0.04 0.01 -0.08 -0.01 10 1 -0.17 0.19 -0.49 0.17 -0.20 0.50 -0.04 0.05 -0.12 11 6 0.01 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.06 12 6 -0.01 0.00 -0.02 0.00 0.00 0.02 0.02 0.01 0.06 13 1 -0.02 0.09 -0.16 -0.02 0.07 -0.12 -0.06 0.29 -0.48 14 1 -0.07 -0.07 -0.11 -0.03 -0.04 -0.05 -0.18 -0.20 -0.28 15 1 0.07 -0.07 0.10 -0.03 0.04 -0.05 -0.18 0.20 -0.28 16 1 0.02 0.09 0.16 -0.02 -0.07 -0.12 -0.06 -0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 405.98618 497.96008 766.45974 X 0.99975 0.00002 0.02224 Y -0.00002 1.00000 0.00000 Z -0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17394 0.11301 Rotational constants (GHZ): 4.44533 3.62427 2.35465 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.5 (Joules/Mol) 95.30006 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.71 409.17 466.85 614.26 685.48 (Kelvin) 816.47 962.36 1051.43 1136.01 1248.71 1289.76 1390.73 1503.92 1568.75 1579.76 1605.71 1648.78 1692.48 1692.89 1745.75 1771.06 1942.12 1995.70 2016.32 2069.93 2298.41 2349.73 2351.20 2432.19 2481.64 2498.21 4770.37 4775.58 4781.79 4793.52 4797.90 4817.08 4885.24 4903.65 4904.58 4928.37 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.702 74.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.740 9.197 Vibration 1 0.624 1.884 2.473 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.287 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285815D-56 -56.543915 -130.197176 Total V=0 0.204848D+14 13.311432 30.650706 Vib (Bot) 0.693975D-69 -69.158656 -159.243691 Vib (Bot) 1 0.121093D+01 0.083119 0.191388 Vib (Bot) 2 0.674488D+00 -0.171026 -0.393801 Vib (Bot) 3 0.577782D+00 -0.238236 -0.548558 Vib (Bot) 4 0.409091D+00 -0.388180 -0.893817 Vib (Bot) 5 0.352110D+00 -0.453321 -1.043811 Vib (Bot) 6 0.271886D+00 -0.565614 -1.302374 Vib (V=0) 0.497383D+01 0.696691 1.604191 Vib (V=0) 1 0.181010D+01 0.257701 0.593380 Vib (V=0) 2 0.133960D+01 0.126976 0.292374 Vib (V=0) 3 0.126409D+01 0.101778 0.234352 Vib (V=0) 4 0.114603D+01 0.059196 0.136304 Vib (V=0) 5 0.111154D+01 0.045925 0.105747 Vib (V=0) 6 0.106914D+01 0.029035 0.066856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140911D+06 5.148944 11.855882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018959 0.000004337 -0.000000912 2 6 -0.000013144 -0.000008434 0.000002406 3 6 -0.000015782 0.000003715 0.000005165 4 6 0.000025222 0.000001907 0.000001082 5 1 -0.000004262 -0.000002002 0.000000032 6 1 0.000004060 0.000002352 -0.000012742 7 1 0.000000005 -0.000000583 0.000002252 8 1 -0.000005118 0.000002602 -0.000000174 9 1 -0.000002170 0.000000463 0.000004639 10 1 0.000000761 -0.000005887 -0.000011321 11 6 0.000001804 -0.000013929 0.000000901 12 6 0.000001821 0.000014970 -0.000000340 13 1 -0.000002915 0.000004879 0.000011243 14 1 -0.000004694 0.000004639 -0.000005931 15 1 0.000001141 -0.000000356 -0.000005286 16 1 -0.000005688 -0.000008674 0.000008987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025222 RMS 0.000007739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015262 RMS 0.000004721 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 --- -0.07233 0.00229 0.01414 0.01505 0.01851 Eigenvalues --- 0.02139 0.02468 0.02967 0.03365 0.03369 Eigenvalues --- 0.03855 0.03920 0.04372 0.05596 0.06057 Eigenvalues --- 0.06095 0.06480 0.06620 0.06804 0.06936 Eigenvalues --- 0.07564 0.08194 0.09015 0.12010 0.14430 Eigenvalues --- 0.15039 0.17346 0.20693 0.38480 0.39308 Eigenvalues --- 0.39343 0.39534 0.39624 0.39643 0.39763 Eigenvalues --- 0.40458 0.40570 0.40576 0.40857 0.51095 Eigenvalues --- 0.51579 0.55949 Eigenvectors required to have negative eigenvalues: R10 R6 D43 D39 D1 1 0.57678 0.57676 -0.17672 0.17663 -0.16149 D22 R12 D4 D23 R2 1 0.16146 -0.15220 -0.14440 0.14437 0.13812 Angle between quadratic step and forces= 75.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016630 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00001 0.00000 0.00000 0.00000 2.58895 R2 2.63510 0.00000 0.00000 0.00003 0.00003 2.63512 R3 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R4 2.02353 -0.00001 0.00000 -0.00003 -0.00003 2.02349 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 4.17552 0.00000 0.00000 -0.00005 -0.00005 4.17547 R7 2.58893 0.00002 0.00000 0.00002 0.00002 2.58895 R8 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R9 2.02353 -0.00001 0.00000 -0.00003 -0.00003 2.02349 R10 4.17530 0.00000 0.00000 0.00017 0.00017 4.17547 R11 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R12 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R13 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 R14 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R15 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R16 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 A1 2.12013 -0.00001 0.00000 -0.00004 -0.00004 2.12008 A2 2.07545 0.00000 0.00000 0.00002 0.00002 2.07547 A3 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A4 2.10882 0.00000 0.00000 -0.00004 -0.00004 2.10878 A5 2.09368 0.00000 0.00000 0.00005 0.00005 2.09373 A6 1.77308 0.00001 0.00000 0.00009 0.00009 1.77317 A7 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00107 A8 1.49939 -0.00001 0.00000 -0.00004 -0.00004 1.49935 A9 1.80521 0.00000 0.00000 -0.00003 -0.00003 1.80517 A10 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A11 2.10876 0.00000 0.00000 0.00001 0.00001 2.10878 A12 1.77303 0.00001 0.00000 0.00013 0.00013 1.77317 A13 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00107 A14 1.80517 0.00000 0.00000 0.00001 0.00001 1.80517 A15 1.49949 -0.00001 0.00000 -0.00014 -0.00014 1.49935 A16 2.12008 -0.00001 0.00000 0.00000 0.00000 2.12008 A17 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A18 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A19 1.90490 0.00000 0.00000 -0.00001 -0.00001 1.90489 A20 1.60164 0.00000 0.00000 -0.00010 -0.00010 1.60154 A21 1.58841 0.00000 0.00000 0.00013 0.00013 1.58854 A22 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A23 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A24 2.01005 0.00000 0.00000 0.00000 0.00000 2.01004 A25 1.90490 0.00000 0.00000 -0.00002 -0.00002 1.90489 A26 1.58860 0.00000 0.00000 -0.00006 -0.00006 1.58854 A27 1.60143 0.00000 0.00000 0.00011 0.00011 1.60154 A28 2.09008 0.00000 0.00000 0.00002 0.00002 2.09010 A29 2.09400 0.00000 0.00000 -0.00003 -0.00003 2.09397 A30 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01004 D1 0.58218 0.00000 0.00000 -0.00001 -0.00001 0.58217 D2 -2.99967 0.00000 0.00000 -0.00005 -0.00005 -2.99972 D3 -1.02619 0.00000 0.00000 -0.00001 -0.00001 -1.02620 D4 -2.79389 0.00000 0.00000 -0.00009 -0.00009 -2.79398 D5 -0.09256 0.00000 0.00000 -0.00013 -0.00013 -0.09269 D6 1.88092 0.00000 0.00000 -0.00009 -0.00009 1.88083 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90860 0.00000 0.00000 -0.00012 -0.00012 2.90849 D9 -2.90855 0.00000 0.00000 0.00007 0.00007 -2.90849 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 0.88205 0.00000 0.00000 0.00027 0.00027 0.88231 D12 3.01330 0.00000 0.00000 0.00027 0.00027 3.01356 D13 -1.25894 0.00000 0.00000 0.00026 0.00026 -1.25868 D14 -1.22367 0.00000 0.00000 0.00032 0.00032 -1.22335 D15 0.90758 0.00000 0.00000 0.00031 0.00031 0.90789 D16 2.91853 0.00000 0.00000 0.00031 0.00031 2.91884 D17 3.06311 0.00000 0.00000 0.00035 0.00035 3.06346 D18 -1.08883 0.00000 0.00000 0.00034 0.00034 -1.08848 D19 0.92212 0.00000 0.00000 0.00034 0.00034 0.92246 D20 2.99975 0.00000 0.00000 -0.00003 -0.00003 2.99972 D21 0.09262 0.00000 0.00000 0.00007 0.00007 0.09269 D22 -0.58212 0.00000 0.00000 -0.00006 -0.00006 -0.58217 D23 2.79393 0.00000 0.00000 0.00005 0.00005 2.79398 D24 1.02634 -0.00001 0.00000 -0.00014 -0.00014 1.02620 D25 -1.88080 0.00000 0.00000 -0.00003 -0.00003 -1.88083 D26 -0.88266 0.00000 0.00000 0.00034 0.00034 -0.88231 D27 1.25837 0.00000 0.00000 0.00031 0.00031 1.25868 D28 -3.01387 0.00000 0.00000 0.00031 0.00031 -3.01356 D29 -3.06373 0.00000 0.00000 0.00028 0.00028 -3.06346 D30 -0.92270 0.00000 0.00000 0.00024 0.00024 -0.92246 D31 1.08824 0.00000 0.00000 0.00024 0.00024 1.08848 D32 1.22302 0.00000 0.00000 0.00033 0.00033 1.22335 D33 -2.91914 0.00000 0.00000 0.00030 0.00030 -2.91884 D34 -0.90819 0.00000 0.00000 0.00030 0.00030 -0.90789 D35 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D36 -1.79242 0.00000 0.00000 -0.00025 -0.00025 -1.79266 D37 1.81107 0.00000 0.00000 -0.00021 -0.00021 1.81086 D38 -1.81066 0.00000 0.00000 -0.00020 -0.00020 -1.81086 D39 2.67979 0.00000 0.00000 -0.00012 -0.00012 2.67966 D40 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D41 1.79284 0.00000 0.00000 -0.00018 -0.00018 1.79266 D42 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D43 -2.67960 0.00000 0.00000 -0.00007 -0.00007 -2.67966 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-8.345893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0708 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2096 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0708 -DE/DX = 0.0 ! ! R10 R(3,11) 2.2095 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0745 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4743 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9146 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.2735 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.8264 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9592 -DE/DX = 0.0 ! ! A6 A(1,2,12) 101.5898 -DE/DX = 0.0 ! ! A7 A(6,2,9) 114.6537 -DE/DX = 0.0 ! ! A8 A(6,2,12) 85.9087 -DE/DX = 0.0 ! ! A9 A(9,2,12) 103.4308 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9619 -DE/DX = 0.0 ! ! A11 A(4,3,10) 120.8232 -DE/DX = 0.0 ! ! A12 A(4,3,11) 101.5872 -DE/DX = 0.0 ! ! A13 A(7,3,10) 114.6539 -DE/DX = 0.0 ! ! A14 A(7,3,11) 103.4284 -DE/DX = 0.0 ! ! A15 A(10,3,11) 85.9147 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.4718 -DE/DX = 0.0 ! ! A17 A(1,4,8) 118.2746 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.9162 -DE/DX = 0.0 ! ! A19 A(3,11,12) 109.1425 -DE/DX = 0.0 ! ! A20 A(3,11,13) 91.7669 -DE/DX = 0.0 ! ! A21 A(3,11,14) 91.0093 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.9752 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7551 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1672 -DE/DX = 0.0 ! ! A25 A(2,12,11) 109.1429 -DE/DX = 0.0 ! ! A26 A(2,12,15) 91.0202 -DE/DX = 0.0 ! ! A27 A(2,12,16) 91.7551 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.7528 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.9775 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1675 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 33.3566 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -171.8683 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -58.7965 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -160.0781 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -5.303 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 107.7688 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 166.6507 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.6477 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,12,11) 50.5375 -DE/DX = 0.0 ! ! D12 D(1,2,12,15) 172.6491 -DE/DX = 0.0 ! ! D13 D(1,2,12,16) -72.1319 -DE/DX = 0.0 ! ! D14 D(6,2,12,11) -70.1111 -DE/DX = 0.0 ! ! D15 D(6,2,12,15) 52.0005 -DE/DX = 0.0 ! ! D16 D(6,2,12,16) 167.2194 -DE/DX = 0.0 ! ! D17 D(9,2,12,11) 175.5032 -DE/DX = 0.0 ! ! D18 D(9,2,12,15) -62.3852 -DE/DX = 0.0 ! ! D19 D(9,2,12,16) 52.8338 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) 171.8732 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) 5.3066 -DE/DX = 0.0 ! ! D22 D(10,3,4,1) -33.3529 -DE/DX = 0.0 ! ! D23 D(10,3,4,8) 160.0804 -DE/DX = 0.0 ! ! D24 D(11,3,4,1) 58.805 -DE/DX = 0.0 ! ! D25 D(11,3,4,8) -107.7616 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -50.5725 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 72.0994 -DE/DX = 0.0 ! ! D28 D(4,3,11,14) -172.682 -DE/DX = 0.0 ! ! D29 D(7,3,11,12) -175.539 -DE/DX = 0.0 ! ! D30 D(7,3,11,13) -52.8671 -DE/DX = 0.0 ! ! D31 D(7,3,11,14) 62.3515 -DE/DX = 0.0 ! ! D32 D(10,3,11,12) 70.0739 -DE/DX = 0.0 ! ! D33 D(10,3,11,13) -167.2542 -DE/DX = 0.0 ! ! D34 D(10,3,11,14) -52.0356 -DE/DX = 0.0 ! ! D35 D(3,11,12,2) 0.0186 -DE/DX = 0.0 ! ! D36 D(3,11,12,15) -102.6978 -DE/DX = 0.0 ! ! D37 D(3,11,12,16) 103.7667 -DE/DX = 0.0 ! ! D38 D(13,11,12,2) -103.7431 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 153.5405 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0051 -DE/DX = 0.0 ! ! D41 D(14,11,12,2) 102.7223 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0059 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -153.5296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RHF|3-21G|C6H10|KK2311|03-Dec-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||KK _but_et_noeigen_HF||0,1|C,1.3143537021,0.6809012831,-0.2597336177|C,0. 4401143675,1.4074042515,0.5050079005|C,0.4056225593,-1.4173740042,0.50 67792537|C,1.2973425276,-0.7134283643,-0.2588618005|H,1.8732247461,1.1 825989031,-1.028147357|H,0.1100204848,1.0434491113,1.4564260742|H,0.32 41678505,-2.4824757176,0.3926700641|H,1.8438189276,-1.2295898998,-1.02 66096911|H,0.3846798335,2.4740208906,0.389444668|H,0.0845115053,-1.044 1688985,1.4576873319|C,-1.5262646844,-0.6697633607,-0.261760684|C,-1.5 096341786,0.7060196611,-0.2623359892|H,-1.4063131845,-1.206640928,-1.1 804628121|H,-2.0579709045,-1.1959578207,0.5085542379|H,-2.0283926513,1 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0000406,-0.00000235,0.00001274,0.,0.00000058,-0.00000225,0.00000512,-0 .00000260,0.00000017,0.00000217,-0.00000046,-0.00000464,-0.00000076,0. 00000589,0.00001132,-0.00000180,0.00001393,-0.00000090,-0.00000182,-0. 00001497,0.00000034,0.00000292,-0.00000488,-0.00001124,0.00000469,-0.0 0000464,0.00000593,-0.00000114,0.00000036,0.00000529,0.00000569,0.0000 0867,-0.00000899|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. 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