Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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 09-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3L YP(G).chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97683 -1.20616 0.25665 H -0.82281 -1.27812 1.31736 H -1.30049 -2.12573 -0.19876 C -0.97682 1.20604 0.257 H -1.30075 2.12587 -0.19765 H -0.82241 1.2773 1.31769 C -1.41238 0.00008 -0.27775 H -1.80397 0.0002 -1.2798 C 0.97681 1.2061 -0.25703 H 0.82229 1.27747 -1.31771 H 1.30043 2.12598 0.19778 C 0.97687 -1.20611 -0.25665 H 1.30062 -2.12575 0.1986 H 0.8229 -1.27796 -1.31738 C 1.41238 0.00013 0.27779 H 1.80402 0.00027 1.27982 Add virtual bond connecting atoms C9 and C4 Dist= 3.82D+00. Add virtual bond connecting atoms C12 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.02 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.0201 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0758 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8748 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 96.4444 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 119.0057 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 100.5675 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 101.8556 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.8145 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 119.0168 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 100.5796 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 118.8626 calculate D2E/DX2 analytically ! ! A11 A(6,4,9) 96.4444 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 101.8461 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 120.4855 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 118.1939 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 118.1988 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 96.4385 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 100.5644 calculate D2E/DX2 analytically ! ! A18 A(4,9,15) 101.8423 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8175 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 118.8724 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 119.0181 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 100.5725 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 96.4471 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 101.8555 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 113.8116 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 119.01 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 118.8695 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 120.4831 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 118.2009 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 118.1965 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 35.8255 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -164.5004 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -177.7673 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -18.0933 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -68.4587 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 91.2154 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) 56.5277 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 172.2754 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -66.3789 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -59.2216 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 56.5261 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) 177.8718 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,13) 177.8782 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,14) -66.3741 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,15) 54.9716 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 177.7991 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) 18.126 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) -35.7966 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 164.5303 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 68.4774 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -91.1958 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -56.5874 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) 59.1623 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,15) -177.93 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,10) -172.3389 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,11) -56.5892 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,15) 66.3185 calculate D2E/DX2 analytically ! ! D28 D(7,4,9,10) 66.3259 calculate D2E/DX2 analytically ! ! D29 D(7,4,9,11) -177.9244 calculate D2E/DX2 analytically ! ! D30 D(7,4,9,15) -55.0167 calculate D2E/DX2 analytically ! ! D31 D(4,9,15,12) 68.4799 calculate D2E/DX2 analytically ! ! D32 D(4,9,15,16) -91.2009 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) -35.788 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 164.5312 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) 177.7811 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 18.1003 calculate D2E/DX2 analytically ! ! D37 D(1,12,15,9) -68.4633 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,16) 91.2184 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.7797 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -18.098 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 35.8222 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -164.4961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075993 1.801453 0.000000 4 C 2.412195 2.705389 3.378335 0.000000 5 H 3.378420 3.756439 4.251601 1.075977 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801427 7 C 1.389342 2.127378 2.130211 1.389249 2.130233 8 H 2.121346 3.056468 2.437560 2.121315 2.437782 9 C 3.146353 3.447996 4.036155 2.020117 2.456981 10 H 3.447284 4.022550 4.164124 2.391978 2.545896 11 H 4.036401 4.165274 4.999908 2.456762 2.631067 12 C 2.019997 2.391969 2.456698 3.146299 4.036476 13 H 2.456781 2.545396 2.631278 4.036202 5.000038 14 H 2.392013 3.106479 2.545346 3.447881 4.165300 15 C 2.676539 2.776809 3.479365 2.676361 3.479351 16 H 3.199290 2.921628 4.042772 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074241 0.000000 11 H 2.545765 3.479218 4.042220 1.075999 1.801476 12 C 3.447216 2.676529 3.199226 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705288 2.555424 15 C 2.776120 2.878862 3.573647 1.389292 2.127299 16 H 2.920684 3.573684 4.423711 2.121375 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378474 0.000000 13 H 4.251730 1.076006 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121386 2.437702 3.056454 1.075847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976825 1.206157 -0.256648 2 1 0 -0.822804 1.278119 -1.317362 3 1 0 -1.300481 2.125731 0.198755 4 6 0 -0.976820 -1.206038 -0.256997 5 1 0 -1.300752 -2.125870 0.197650 6 1 0 -0.822413 -1.277300 -1.317691 7 6 0 -1.412376 -0.000072 0.277746 8 1 0 -1.803969 -0.000191 1.279797 9 6 0 0.976804 -1.206105 0.257033 10 1 0 0.822282 -1.277468 1.317705 11 1 0 1.300430 -2.125987 -0.197784 12 6 0 0.976867 1.206112 0.256650 13 1 0 1.300622 2.125743 -0.198598 14 1 0 0.822899 1.277956 1.317381 15 6 0 1.412377 -0.000131 -0.277789 16 1 0 1.804022 -0.000273 -1.279817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909367 4.0346766 2.4721922 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7719186430 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554469467 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.93D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 5.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 248 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) (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 -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80949 -0.75410 -0.69868 -0.63355 Alpha occ. eigenvalues -- -0.55682 -0.54562 -0.47460 -0.45424 -0.43562 Alpha occ. eigenvalues -- -0.40534 -0.37428 -0.36278 -0.35924 -0.35142 Alpha occ. eigenvalues -- -0.33798 -0.25149 -0.19859 Alpha virt. eigenvalues -- 0.00311 0.05051 0.11107 0.11488 0.13349 Alpha virt. eigenvalues -- 0.14415 0.15284 0.15849 0.19323 0.19534 Alpha virt. eigenvalues -- 0.20364 0.20559 0.22947 0.31506 0.32008 Alpha virt. eigenvalues -- 0.36205 0.36530 0.50414 0.50716 0.51346 Alpha virt. eigenvalues -- 0.52550 0.57459 0.57531 0.60769 0.63210 Alpha virt. eigenvalues -- 0.63411 0.65701 0.67285 0.73344 0.75329 Alpha virt. eigenvalues -- 0.80036 0.81745 0.82560 0.85340 0.87107 Alpha virt. eigenvalues -- 0.87622 0.88491 0.91305 0.95035 0.95384 Alpha virt. eigenvalues -- 0.96040 0.97170 0.99108 1.07663 1.17181 Alpha virt. eigenvalues -- 1.18920 1.22754 1.23607 1.38004 1.39783 Alpha virt. eigenvalues -- 1.41923 1.54297 1.56253 1.56332 1.73328 Alpha virt. eigenvalues -- 1.74442 1.74760 1.79716 1.81824 1.90152 Alpha virt. eigenvalues -- 1.99382 2.02585 2.04841 2.07418 2.08750 Alpha virt. eigenvalues -- 2.10256 2.24516 2.27065 2.27311 2.27782 Alpha virt. eigenvalues -- 2.30201 2.31005 2.33050 2.50880 2.54254 Alpha virt. eigenvalues -- 2.60314 2.60510 2.77900 2.81348 2.86784 Alpha virt. eigenvalues -- 2.89743 4.17402 4.27032 4.28243 4.41866 Alpha virt. eigenvalues -- 4.42275 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088323 0.377046 0.362200 -0.046237 0.005825 -0.009282 2 H 0.377046 0.571800 -0.042439 -0.009279 -0.000096 0.005326 3 H 0.362200 -0.042439 0.574636 0.005825 -0.000231 -0.000096 4 C -0.046237 -0.009279 0.005825 5.088337 0.362200 0.377046 5 H 0.005825 -0.000096 -0.000231 0.362200 0.574613 -0.042441 6 H -0.009282 0.005326 -0.000096 0.377046 -0.042441 0.571829 7 C 0.566619 -0.033440 -0.028275 0.566720 -0.028269 -0.033460 8 H -0.054904 0.005996 -0.007553 -0.054911 -0.007550 0.005999 9 C -0.023404 -0.000206 0.000595 0.137328 -0.008705 -0.020653 10 H -0.000206 0.000080 -0.000045 -0.020654 -0.002025 0.002262 11 H 0.000595 -0.000044 -0.000002 -0.008709 -0.000778 -0.002026 12 C 0.137442 -0.020653 -0.008715 -0.023402 0.000595 -0.000206 13 H -0.008716 -0.002029 -0.000775 0.000595 -0.000002 -0.000045 14 H -0.020650 0.002261 -0.002030 -0.000206 -0.000044 0.000080 15 C -0.038357 -0.006986 0.001940 -0.038356 0.001939 -0.006989 16 H -0.001121 0.001551 -0.000045 -0.001129 -0.000045 0.001555 7 8 9 10 11 12 1 C 0.566619 -0.054904 -0.023404 -0.000206 0.000595 0.137442 2 H -0.033440 0.005996 -0.000206 0.000080 -0.000044 -0.020653 3 H -0.028275 -0.007553 0.000595 -0.000045 -0.000002 -0.008715 4 C 0.566720 -0.054911 0.137328 -0.020654 -0.008709 -0.023402 5 H -0.028269 -0.007550 -0.008705 -0.002025 -0.000778 0.000595 6 H -0.033460 0.005999 -0.020653 0.002262 -0.002026 -0.000206 7 C 4.786498 0.379952 -0.038358 -0.006990 0.001939 -0.038359 8 H 0.379952 0.617802 -0.001129 0.001555 -0.000045 -0.001122 9 C -0.038358 -0.001129 5.088322 0.377048 0.362198 -0.046231 10 H -0.006990 0.001555 0.377048 0.571803 -0.042438 -0.009279 11 H 0.001939 -0.000045 0.362198 -0.042438 0.574607 0.005824 12 C -0.038359 -0.001122 -0.046231 -0.009279 0.005824 5.088341 13 H 0.001940 -0.000045 0.005824 -0.000096 -0.000231 0.362200 14 H -0.006985 0.001552 -0.009279 0.005325 -0.000096 0.377045 15 C -0.052499 -0.000375 0.566703 -0.033450 -0.028268 0.566610 16 H -0.000374 0.000027 -0.054899 0.005996 -0.007548 -0.054906 13 14 15 16 1 C -0.008716 -0.020650 -0.038357 -0.001121 2 H -0.002029 0.002261 -0.006986 0.001551 3 H -0.000775 -0.002030 0.001940 -0.000045 4 C 0.000595 -0.000206 -0.038356 -0.001129 5 H -0.000002 -0.000044 0.001939 -0.000045 6 H -0.000045 0.000080 -0.006989 0.001555 7 C 0.001940 -0.006985 -0.052499 -0.000374 8 H -0.000045 0.001552 -0.000375 0.000027 9 C 0.005824 -0.009279 0.566703 -0.054899 10 H -0.000096 0.005325 -0.033450 0.005996 11 H -0.000231 -0.000096 -0.028268 -0.007548 12 C 0.362200 0.377045 0.566610 -0.054906 13 H 0.574633 -0.042440 -0.028272 -0.007550 14 H -0.042440 0.571805 -0.033444 0.005996 15 C -0.028272 -0.033444 4.786519 0.379950 16 H -0.007550 0.005996 0.379950 0.617781 Mulliken charges: 1 1 C -0.335173 2 H 0.151111 3 H 0.145009 4 C -0.335168 5 H 0.145015 6 H 0.151099 7 C -0.036660 8 H 0.114752 9 C -0.335155 10 H 0.151113 11 H 0.145021 12 C -0.335183 13 H 0.145009 14 H 0.151111 15 C -0.036664 16 H 0.114762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039052 4 C -0.039054 7 C 0.078092 9 C -0.039021 12 C -0.039063 15 C 0.078098 APT charges: 1 1 C -0.870177 2 H 0.367221 3 H 0.496836 4 C -0.870100 5 H 0.496962 6 H 0.367053 7 C -0.409390 8 H 0.421596 9 C -0.870040 10 H 0.367073 11 H 0.496906 12 C -0.870206 13 H 0.496880 14 H 0.367212 15 C -0.409462 16 H 0.421636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006121 4 C -0.006085 7 C 0.012206 9 C -0.006061 12 C -0.006114 15 C 0.012173 Electronic spatial extent (au): = 567.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2032 YY= -35.4636 ZZ= -36.1375 XY= 0.0006 XZ= -1.7058 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2684 YY= 2.4712 ZZ= 1.7973 XY= 0.0006 XZ= -1.7058 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0040 ZZZ= 0.0001 XYY= -0.0002 XXY= -0.0012 XXZ= -0.0005 XZZ= 0.0002 YZZ= 0.0021 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6242 YYYY= -312.3836 ZZZZ= -90.7664 XXXY= 0.0044 XXXZ= -10.3581 YYYX= 0.0032 YYYZ= 0.0011 ZZZX= -1.5196 ZZZY= -0.0007 XXYY= -110.9103 XXZZ= -72.9612 YYZZ= -69.1471 XXYZ= 0.0007 YYXZ= -3.5234 ZZXY= -0.0003 N-N= 2.317719186430D+02 E-N=-1.005939117155D+03 KE= 2.325127877483D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.995 -0.001 120.939 -11.627 -0.001 77.548 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 0.005838453 -0.002142665 -0.004222228 2 1 0.000689017 -0.001038136 0.009237716 3 1 -0.003746567 -0.008020915 -0.002746049 4 6 0.005798802 0.002156137 -0.004175672 5 1 -0.003736820 0.008027236 -0.002761084 6 1 0.000698706 0.001048932 0.009246101 7 6 -0.009029123 -0.000039779 0.004171817 8 1 -0.002589316 0.000003247 -0.009825444 9 6 -0.005813962 0.002147774 0.004222392 10 1 -0.000686660 0.001040976 -0.009243117 11 1 0.003746695 0.008011153 0.002746356 12 6 -0.005824542 -0.002132757 0.004218970 13 1 0.003741159 -0.008009072 0.002749849 14 1 -0.000694189 -0.001039183 -0.009237446 15 6 0.009023431 -0.000019406 -0.004208352 16 1 0.002584916 0.000006456 0.009826190 ------------------------------------------------------------------- Cartesian Forces: Max 0.009826190 RMS 0.005245088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012669476 RMS 0.004216656 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03857 0.00490 0.00822 0.00997 0.01194 Eigenvalues --- 0.01536 0.02511 0.02618 0.03858 0.03979 Eigenvalues --- 0.04161 0.04306 0.05333 0.05416 0.05422 Eigenvalues --- 0.05606 0.05684 0.05847 0.06162 0.06834 Eigenvalues --- 0.06984 0.07277 0.08297 0.10891 0.11931 Eigenvalues --- 0.13777 0.14651 0.15284 0.37518 0.37939 Eigenvalues --- 0.38062 0.38167 0.38194 0.38307 0.38314 Eigenvalues --- 0.38599 0.38670 0.38732 0.38938 0.45580 Eigenvalues --- 0.49268 0.51975 Eigenvectors required to have negative eigenvalues: R4 R8 D35 D3 D39 1 0.56460 -0.56458 0.11331 0.11330 0.11330 D16 D36 D17 D4 D40 1 0.11328 0.11044 0.11041 0.11037 0.11037 RFO step: Lambda0=3.381065410D-09 Lambda=-4.49316591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01628353 RMS(Int)= 0.00045574 Iteration 2 RMS(Cart)= 0.00033337 RMS(Int)= 0.00027488 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R2 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R3 2.62548 0.01263 0.00000 0.02828 0.02828 2.65375 R4 3.81724 0.00279 0.00000 -0.04429 -0.04428 3.77296 R5 2.03330 0.00916 0.00000 0.02418 0.02418 2.05748 R6 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R7 2.62530 0.01267 0.00000 0.02844 0.02844 2.65374 R8 3.81747 0.00281 0.00000 -0.04455 -0.04455 3.77292 R9 2.03306 0.01010 0.00000 0.02609 0.02609 2.05915 R10 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R11 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R12 2.62538 0.01262 0.00000 0.02836 0.02836 2.65374 R13 2.03336 0.00914 0.00000 0.02413 0.02413 2.05748 R14 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R15 2.62551 0.01262 0.00000 0.02825 0.02825 2.65376 R16 2.03306 0.01010 0.00000 0.02609 0.02609 2.05915 A1 1.98645 -0.00041 0.00000 -0.01479 -0.01533 1.97112 A2 2.07476 -0.00033 0.00000 -0.01067 -0.01120 2.06356 A3 1.68327 -0.00026 0.00000 0.01166 0.01180 1.69507 A4 2.07704 0.00005 0.00000 -0.00684 -0.00754 2.06950 A5 1.75523 0.00087 0.00000 0.02434 0.02432 1.77956 A6 1.77772 0.00059 0.00000 0.02112 0.02110 1.79882 A7 1.98644 -0.00041 0.00000 -0.01479 -0.01532 1.97112 A8 2.07723 0.00005 0.00000 -0.00697 -0.00766 2.06958 A9 1.75545 0.00086 0.00000 0.02415 0.02414 1.77959 A10 2.07454 -0.00032 0.00000 -0.01052 -0.01104 2.06350 A11 1.68327 -0.00026 0.00000 0.01170 0.01183 1.69510 A12 1.77755 0.00058 0.00000 0.02120 0.02119 1.79874 A13 2.10287 0.00017 0.00000 -0.00419 -0.00483 2.09804 A14 2.06287 -0.00025 0.00000 -0.00639 -0.00676 2.05612 A15 2.06296 -0.00025 0.00000 -0.00646 -0.00683 2.05613 A16 1.68317 -0.00026 0.00000 0.01180 0.01193 1.69510 A17 1.75518 0.00087 0.00000 0.02440 0.02439 1.77957 A18 1.77748 0.00059 0.00000 0.02126 0.02125 1.79873 A19 1.98649 -0.00041 0.00000 -0.01482 -0.01536 1.97113 A20 2.07471 -0.00033 0.00000 -0.01067 -0.01120 2.06352 A21 2.07726 0.00005 0.00000 -0.00699 -0.00769 2.06957 A22 1.75532 0.00086 0.00000 0.02426 0.02425 1.77957 A23 1.68332 -0.00027 0.00000 0.01161 0.01174 1.69506 A24 1.77771 0.00060 0.00000 0.02112 0.02111 1.79882 A25 1.98639 -0.00041 0.00000 -0.01474 -0.01528 1.97111 A26 2.07712 0.00004 0.00000 -0.00691 -0.00760 2.06951 A27 2.07466 -0.00032 0.00000 -0.01059 -0.01112 2.06355 A28 2.10283 0.00018 0.00000 -0.00414 -0.00479 2.09804 A29 2.06299 -0.00026 0.00000 -0.00649 -0.00686 2.05613 A30 2.06292 -0.00025 0.00000 -0.00642 -0.00679 2.05613 D1 0.62527 0.00117 0.00000 0.06286 0.06262 0.68789 D2 -2.87107 0.00010 0.00000 0.00810 0.00793 -2.86315 D3 -3.10263 -0.00023 0.00000 -0.00116 -0.00101 -3.10364 D4 -0.31579 -0.00130 0.00000 -0.05591 -0.05570 -0.37149 D5 -1.19483 0.00124 0.00000 0.03957 0.03954 -1.15529 D6 1.59201 0.00016 0.00000 -0.01519 -0.01515 1.57686 D7 0.98659 0.00019 0.00000 -0.00115 -0.00107 0.98552 D8 3.00677 -0.00013 0.00000 -0.00821 -0.00826 2.99851 D9 -1.15853 -0.00039 0.00000 -0.01023 -0.01039 -1.16892 D10 -1.03361 0.00050 0.00000 0.00593 0.00615 -1.02747 D11 0.98657 0.00019 0.00000 -0.00113 -0.00105 0.98552 D12 3.10445 -0.00008 0.00000 -0.00315 -0.00317 3.10127 D13 3.10456 -0.00009 0.00000 -0.00324 -0.00327 3.10129 D14 -1.15845 -0.00040 0.00000 -0.01030 -0.01046 -1.16891 D15 0.95944 -0.00067 0.00000 -0.01232 -0.01259 0.94685 D16 3.10318 0.00021 0.00000 0.00082 0.00068 3.10386 D17 0.31636 0.00129 0.00000 0.05557 0.05536 0.37171 D18 -0.62477 -0.00117 0.00000 -0.06313 -0.06289 -0.68766 D19 2.87160 -0.00010 0.00000 -0.00838 -0.00821 2.86339 D20 1.19516 -0.00123 0.00000 -0.03970 -0.03966 1.15549 D21 -1.59167 -0.00016 0.00000 0.01505 0.01501 -1.57665 D22 -0.98764 -0.00018 0.00000 0.00165 0.00157 -0.98607 D23 1.03258 -0.00049 0.00000 -0.00542 -0.00563 1.02694 D24 -3.10546 0.00009 0.00000 0.00366 0.00369 -3.10177 D25 -3.00788 0.00013 0.00000 0.00876 0.00881 -2.99907 D26 -0.98767 -0.00018 0.00000 0.00169 0.00161 -0.98606 D27 1.15748 0.00041 0.00000 0.01077 0.01093 1.16841 D28 1.15761 0.00040 0.00000 0.01066 0.01082 1.16842 D29 -3.10537 0.00009 0.00000 0.00359 0.00361 -3.10175 D30 -0.96022 0.00067 0.00000 0.01267 0.01294 -0.94729 D31 1.19520 -0.00124 0.00000 -0.03974 -0.03971 1.15549 D32 -1.59176 -0.00016 0.00000 0.01511 0.01507 -1.57668 D33 -0.62462 -0.00118 0.00000 -0.06329 -0.06304 -0.68766 D34 2.87161 -0.00010 0.00000 -0.00844 -0.00826 2.86335 D35 3.10287 0.00023 0.00000 0.00110 0.00096 3.10382 D36 0.31591 0.00130 0.00000 0.05595 0.05574 0.37165 D37 -1.19491 0.00124 0.00000 0.03964 0.03961 -1.15530 D38 1.59206 0.00016 0.00000 -0.01522 -0.01519 1.57687 D39 -3.10284 -0.00022 0.00000 -0.00097 -0.00083 -3.10367 D40 -0.31587 -0.00130 0.00000 -0.05584 -0.05563 -0.37150 D41 0.62522 0.00117 0.00000 0.06290 0.06266 0.68788 D42 -2.87100 0.00010 0.00000 0.00804 0.00786 -2.86314 Item Value Threshold Converged? Maximum Force 0.012669 0.000450 NO RMS Force 0.004217 0.000300 NO Maximum Displacement 0.036702 0.001800 NO RMS Displacement 0.016144 0.001200 NO Predicted change in Energy=-2.373643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966430 -1.217508 0.250010 2 1 0 -0.827358 -1.294658 1.325670 3 1 0 -1.315952 -2.145150 -0.200258 4 6 0 -0.966449 1.217367 0.250256 5 1 0 -1.316103 2.145139 -0.199636 6 1 0 -0.827184 1.294167 1.325916 7 6 0 -1.430018 -0.000016 -0.274275 8 1 0 -1.818014 0.000079 -1.292513 9 6 0 0.966349 1.217451 -0.250214 10 1 0 0.827082 1.294299 -1.325870 11 1 0 1.315916 2.145226 0.199742 12 6 0 0.966493 -1.217426 -0.250060 13 1 0 1.316096 -2.145068 0.200148 14 1 0 0.827420 -1.294528 -1.325725 15 6 0 1.429998 0.000078 0.274274 16 1 0 1.818014 0.000166 1.292504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087354 0.000000 3 H 1.088773 1.813978 0.000000 4 C 2.434875 2.736080 3.410518 0.000000 5 H 3.410550 3.794422 4.290289 1.088771 0.000000 6 H 2.735960 2.588825 3.794338 1.087354 1.813975 7 C 1.404307 2.144557 2.149440 1.404296 2.149474 8 H 2.141750 3.084255 2.459084 2.141749 2.459182 9 C 3.148791 3.465759 4.064293 1.996542 2.464295 10 H 3.465437 4.058391 4.205877 2.388901 2.566238 11 H 4.064432 4.206440 5.049164 2.464278 2.662147 12 C 1.996562 2.388889 2.464287 3.148777 4.064435 13 H 2.464301 2.566007 2.662331 4.064294 5.049176 14 H 2.388884 3.125410 2.565985 3.465732 4.206433 15 C 2.688117 2.806676 3.516736 2.687997 3.516668 16 H 3.212889 2.945448 4.080743 3.212646 4.080451 6 7 8 9 10 6 H 0.000000 7 C 2.144512 0.000000 8 H 3.084247 1.089656 0.000000 9 C 2.388899 2.688007 3.212640 0.000000 10 H 3.125471 2.806350 2.944936 1.087353 0.000000 11 H 2.566213 3.516662 4.080441 1.088772 1.813982 12 C 3.465412 2.688111 3.212866 2.434877 2.735976 13 H 4.205869 3.516741 4.080728 3.410525 3.794352 14 H 4.058357 2.806659 2.945409 2.736067 2.588827 15 C 2.806330 2.912147 3.606162 1.404299 2.144523 16 H 2.944933 3.606177 4.461279 2.141751 3.084252 11 12 13 14 15 11 H 0.000000 12 C 3.410550 0.000000 13 H 4.290293 1.088774 0.000000 14 H 3.794415 1.087355 1.813976 0.000000 15 C 2.149472 1.404308 2.149446 2.144552 0.000000 16 H 2.459169 2.141757 2.459103 3.084255 1.089655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965185 1.217394 -0.255218 2 1 0 -0.820351 1.294536 -1.330119 3 1 0 -1.317210 2.145010 0.193149 4 6 0 -0.964964 -1.217481 -0.255415 5 1 0 -1.316935 -2.145279 0.192613 6 1 0 -0.819921 -1.294289 -1.330311 7 6 0 -1.431460 -0.000134 0.266596 8 1 0 -1.824914 -0.000247 1.282738 9 6 0 0.965122 -1.217365 0.255419 10 1 0 0.820092 -1.294205 1.330314 11 1 0 1.317189 -2.145114 -0.192637 12 6 0 0.965027 1.217512 0.255216 13 1 0 1.316949 2.145179 -0.193129 14 1 0 0.820177 1.294622 1.330117 15 6 0 1.431459 0.000043 -0.266599 16 1 0 1.824933 -0.000027 -1.282732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177717 4.0193847 2.4441855 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2109780827 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000005 0.002820 -0.000045 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905400 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0101 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 0.001303810 -0.000199327 -0.000741423 2 1 -0.000136688 -0.000158998 0.000506761 3 1 -0.000281000 -0.000417789 -0.000031067 4 6 0.001303574 0.000201222 -0.000735253 5 1 -0.000280047 0.000416553 -0.000036270 6 1 -0.000137972 0.000163323 0.000507340 7 6 -0.001423160 -0.000006223 0.000812516 8 1 0.000117605 0.000000841 -0.000601485 9 6 -0.001305352 0.000200769 0.000740214 10 1 0.000138226 0.000163017 -0.000507552 11 1 0.000280924 0.000416032 0.000034255 12 6 -0.001301832 -0.000198440 0.000740497 13 1 0.000280194 -0.000416808 0.000031762 14 1 0.000136532 -0.000159171 -0.000506565 15 6 0.001423690 -0.000005378 -0.000815797 16 1 -0.000118503 0.000000375 0.000602066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423690 RMS 0.000603747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853994 RMS 0.000268189 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03855 0.00490 0.00873 0.01044 0.01194 Eigenvalues --- 0.01539 0.02511 0.02618 0.03856 0.03977 Eigenvalues --- 0.04159 0.04310 0.05332 0.05413 0.05426 Eigenvalues --- 0.05603 0.05682 0.05846 0.06164 0.06830 Eigenvalues --- 0.06981 0.07275 0.08318 0.10883 0.11911 Eigenvalues --- 0.13764 0.14651 0.15273 0.37515 0.37939 Eigenvalues --- 0.37980 0.38166 0.38194 0.38298 0.38314 Eigenvalues --- 0.38516 0.38599 0.38670 0.38938 0.45576 Eigenvalues --- 0.49267 0.51546 Eigenvectors required to have negative eigenvalues: R8 R4 D35 D3 D39 1 0.56622 -0.56622 -0.11130 -0.11130 -0.11130 D16 D36 D17 D4 D40 1 -0.11128 -0.10814 -0.10812 -0.10807 -0.10807 RFO step: Lambda0=3.802994031D-11 Lambda=-1.31863622D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571694 RMS(Int)= 0.00006818 Iteration 2 RMS(Cart)= 0.00004925 RMS(Int)= 0.00004905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R2 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R3 2.65375 0.00085 0.00000 0.00500 0.00500 2.65875 R4 3.77296 -0.00027 0.00000 -0.04525 -0.04525 3.72770 R5 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R6 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R7 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R8 3.77292 -0.00027 0.00000 -0.04522 -0.04522 3.72770 R9 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R10 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R11 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R12 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R13 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R14 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R15 2.65376 0.00085 0.00000 0.00499 0.00499 2.65875 R16 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 A1 1.97112 -0.00009 0.00000 -0.00639 -0.00648 1.96464 A2 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A3 1.69507 0.00005 0.00000 0.00908 0.00909 1.70416 A4 2.06950 0.00002 0.00000 -0.00454 -0.00462 2.06488 A5 1.77956 0.00009 0.00000 0.00645 0.00645 1.78601 A6 1.79882 0.00008 0.00000 0.00850 0.00852 1.80734 A7 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A8 2.06958 0.00002 0.00000 -0.00460 -0.00468 2.06490 A9 1.77959 0.00009 0.00000 0.00642 0.00642 1.78601 A10 2.06350 -0.00007 0.00000 -0.00392 -0.00405 2.05945 A11 1.69510 0.00005 0.00000 0.00905 0.00906 1.70416 A12 1.79874 0.00008 0.00000 0.00856 0.00858 1.80732 A13 2.09804 0.00004 0.00000 -0.00375 -0.00388 2.09415 A14 2.05612 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A15 2.05613 -0.00006 0.00000 -0.00245 -0.00252 2.05362 A16 1.69510 0.00005 0.00000 0.00905 0.00906 1.70416 A17 1.77957 0.00009 0.00000 0.00644 0.00644 1.78601 A18 1.79873 0.00008 0.00000 0.00857 0.00859 1.80732 A19 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A20 2.06352 -0.00007 0.00000 -0.00394 -0.00406 2.05945 A21 2.06957 0.00002 0.00000 -0.00459 -0.00468 2.06489 A22 1.77957 0.00009 0.00000 0.00643 0.00644 1.78601 A23 1.69506 0.00005 0.00000 0.00908 0.00909 1.70416 A24 1.79882 0.00008 0.00000 0.00850 0.00852 1.80734 A25 1.97111 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A26 2.06951 0.00002 0.00000 -0.00455 -0.00463 2.06488 A27 2.06355 -0.00007 0.00000 -0.00396 -0.00409 2.05946 A28 2.09804 0.00004 0.00000 -0.00375 -0.00388 2.09415 A29 2.05613 -0.00006 0.00000 -0.00245 -0.00252 2.05362 A30 2.05613 -0.00006 0.00000 -0.00245 -0.00251 2.05362 D1 0.68789 0.00027 0.00000 0.02974 0.02969 0.71758 D2 -2.86315 0.00002 0.00000 0.00611 0.00608 -2.85707 D3 -3.10364 0.00001 0.00000 0.00352 0.00354 -3.10010 D4 -0.37149 -0.00025 0.00000 -0.02012 -0.02008 -0.39157 D5 -1.15529 0.00019 0.00000 0.01510 0.01509 -1.14021 D6 1.57686 -0.00007 0.00000 -0.00853 -0.00853 1.56833 D7 0.98552 0.00000 0.00000 -0.00357 -0.00358 0.98194 D8 2.99851 -0.00005 0.00000 -0.00607 -0.00610 2.99241 D9 -1.16892 -0.00008 0.00000 -0.00470 -0.00473 -1.17365 D10 -1.02747 0.00006 0.00000 -0.00108 -0.00106 -1.02853 D11 0.98552 0.00000 0.00000 -0.00357 -0.00358 0.98194 D12 3.10127 -0.00003 0.00000 -0.00220 -0.00221 3.09907 D13 3.10129 -0.00003 0.00000 -0.00222 -0.00222 3.09907 D14 -1.16891 -0.00009 0.00000 -0.00471 -0.00474 -1.17365 D15 0.94685 -0.00012 0.00000 -0.00335 -0.00336 0.94348 D16 3.10386 -0.00001 0.00000 -0.00370 -0.00372 3.10014 D17 0.37171 0.00024 0.00000 0.01993 0.01989 0.39161 D18 -0.68766 -0.00028 0.00000 -0.02992 -0.02987 -0.71753 D19 2.86339 -0.00002 0.00000 -0.00629 -0.00626 2.85712 D20 1.15549 -0.00019 0.00000 -0.01526 -0.01524 1.14025 D21 -1.57665 0.00007 0.00000 0.00837 0.00837 -1.56828 D22 -0.98607 0.00000 0.00000 0.00401 0.00402 -0.98205 D23 1.02694 -0.00006 0.00000 0.00150 0.00148 1.02843 D24 -3.10177 0.00003 0.00000 0.00261 0.00261 -3.09917 D25 -2.99907 0.00005 0.00000 0.00652 0.00655 -2.99252 D26 -0.98606 0.00000 0.00000 0.00400 0.00401 -0.98205 D27 1.16841 0.00009 0.00000 0.00511 0.00514 1.17354 D28 1.16842 0.00009 0.00000 0.00510 0.00512 1.17354 D29 -3.10175 0.00003 0.00000 0.00259 0.00259 -3.09917 D30 -0.94729 0.00012 0.00000 0.00369 0.00371 -0.94358 D31 1.15549 -0.00019 0.00000 -0.01526 -0.01525 1.14025 D32 -1.57668 0.00007 0.00000 0.00840 0.00839 -1.56829 D33 -0.68766 -0.00028 0.00000 -0.02992 -0.02988 -0.71753 D34 2.86335 -0.00002 0.00000 -0.00627 -0.00624 2.85711 D35 3.10382 -0.00001 0.00000 -0.00366 -0.00368 3.10014 D36 0.37165 0.00024 0.00000 0.01999 0.01995 0.39160 D37 -1.15530 0.00019 0.00000 0.01511 0.01509 -1.14021 D38 1.57687 -0.00007 0.00000 -0.00855 -0.00854 1.56833 D39 -3.10367 0.00001 0.00000 0.00355 0.00357 -3.10010 D40 -0.37150 -0.00024 0.00000 -0.02010 -0.02007 -0.39156 D41 0.68788 0.00028 0.00000 0.02975 0.02971 0.71758 D42 -2.86314 0.00002 0.00000 0.00610 0.00607 -2.85707 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022077 0.001800 NO RMS Displacement 0.005710 0.001200 NO Predicted change in Energy=-6.675040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954747 -1.218436 0.247341 2 1 0 -0.825028 -1.298855 1.325120 3 1 0 -1.311366 -2.145431 -0.201293 4 6 0 -0.954826 1.218302 0.247439 5 1 0 -1.311523 2.145319 -0.201089 6 1 0 -0.825063 1.298621 1.325220 7 6 0 -1.429857 -0.000061 -0.271640 8 1 0 -1.814441 -0.000032 -1.292176 9 6 0 0.954717 1.218386 -0.247387 10 1 0 0.824952 1.298745 -1.325164 11 1 0 1.311348 2.145407 0.201184 12 6 0 0.954820 -1.218352 -0.247400 13 1 0 1.311507 -2.145342 0.201191 14 1 0 0.825101 -1.298732 -1.325182 15 6 0 1.429839 0.000034 0.271636 16 1 0 1.814428 0.000045 1.292170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088532 0.000000 3 H 1.089848 1.811947 0.000000 4 C 2.436738 2.741227 3.412211 0.000000 5 H 3.412217 3.798464 4.290750 1.089848 0.000000 6 H 2.741207 2.597476 3.798450 1.088532 1.811949 7 C 1.406950 2.145303 2.149791 1.406949 2.149799 8 H 2.143291 3.084821 2.458830 2.143290 2.458847 9 C 3.135109 3.460747 4.056171 1.972614 2.448916 10 H 3.460679 4.061276 4.205864 2.376376 2.558273 11 H 4.056200 4.205981 5.044988 2.448919 2.653540 12 C 1.972616 2.376375 2.448918 3.135108 4.056198 13 H 2.448916 2.558229 2.653574 4.056169 5.044987 14 H 2.376370 3.122022 2.558225 3.460743 4.205976 15 C 2.677967 2.807377 3.512960 2.677945 3.512945 16 H 3.200733 2.941930 4.074811 3.200685 4.074751 6 7 8 9 10 6 H 0.000000 7 C 2.145300 0.000000 8 H 3.084823 1.090596 0.000000 9 C 2.376372 2.677946 3.200682 0.000000 10 H 3.122032 2.807307 2.941820 1.088532 0.000000 11 H 2.558272 3.512947 4.074750 1.089848 1.811948 12 C 3.460675 2.677966 3.200729 2.436739 2.741208 13 H 4.205859 3.512958 4.074807 3.412212 3.798451 14 H 4.061270 2.807371 2.941920 2.741227 2.597477 15 C 2.807303 2.910843 3.601508 1.406949 2.145299 16 H 2.941820 3.601512 4.455057 2.143290 3.084822 11 12 13 14 15 11 H 0.000000 12 C 3.412216 0.000000 13 H 4.290749 1.089848 0.000000 14 H 3.798463 1.088532 1.811947 0.000000 15 C 2.149797 1.406950 2.149792 2.145304 0.000000 16 H 2.458845 2.143290 2.458831 3.084821 1.090596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952980 1.218350 -0.254338 2 1 0 -0.815397 1.298753 -1.331142 3 1 0 -1.312923 2.145333 0.191658 4 6 0 -0.952910 -1.218388 -0.254380 5 1 0 -1.312817 -2.145417 0.191551 6 1 0 -0.815274 -1.298723 -1.331183 7 6 0 -1.431794 -0.000042 0.261187 8 1 0 -1.823822 -0.000072 1.278887 9 6 0 0.952968 -1.218344 0.254380 10 1 0 0.815339 -1.298687 1.331183 11 1 0 1.312922 -2.145353 -0.191553 12 6 0 0.952922 1.218394 0.254338 13 1 0 1.312820 2.145396 -0.191657 14 1 0 0.815330 1.298790 1.331141 15 6 0 1.431794 0.000025 -0.261187 16 1 0 1.823827 0.000015 -1.278885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155803 4.0607765 2.4563004 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5407633563 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001250 0.000019 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981072 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0102 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 0.000193600 -0.000156258 -0.000020722 2 1 -0.000030860 -0.000028884 -0.000018734 3 1 0.000004883 0.000019734 0.000027820 4 6 0.000194032 0.000156041 -0.000020818 5 1 0.000004822 -0.000020200 0.000027288 6 1 -0.000031824 0.000029609 -0.000018663 7 6 -0.000188045 0.000000005 -0.000052575 8 1 0.000058799 0.000000133 0.000033541 9 6 -0.000193766 0.000155756 0.000020750 10 1 0.000031498 0.000029645 0.000018660 11 1 -0.000004988 -0.000019889 -0.000027219 12 6 -0.000194027 -0.000156616 0.000020564 13 1 -0.000004666 0.000019777 -0.000027789 14 1 0.000031103 -0.000028862 0.000018666 15 6 0.000188394 -0.000000131 0.000052671 16 1 -0.000058956 0.000000142 -0.000033442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194032 RMS 0.000085222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168444 RMS 0.000042966 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02510 0.02617 0.03854 0.03976 Eigenvalues --- 0.04156 0.04307 0.05331 0.05411 0.05426 Eigenvalues --- 0.05600 0.05680 0.05844 0.06165 0.06826 Eigenvalues --- 0.06978 0.07273 0.08320 0.10873 0.11890 Eigenvalues --- 0.13750 0.14642 0.15261 0.37512 0.37939 Eigenvalues --- 0.37980 0.38166 0.38194 0.38298 0.38314 Eigenvalues --- 0.38521 0.38599 0.38670 0.38937 0.45573 Eigenvalues --- 0.49266 0.51419 Eigenvectors required to have negative eigenvalues: R8 R4 D35 D3 D39 1 0.56659 -0.56657 -0.11060 -0.11060 -0.11060 D16 D36 D17 D4 D40 1 -0.11058 -0.10730 -0.10727 -0.10722 -0.10722 RFO step: Lambda0=1.306905972D-13 Lambda=-4.00964597D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133818 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R2 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 3.72770 -0.00010 0.00000 -0.00958 -0.00958 3.71812 R5 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R6 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R7 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R8 3.72770 -0.00010 0.00000 -0.00958 -0.00958 3.71812 R9 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R10 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R11 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R16 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 A1 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A2 2.05946 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A3 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A4 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A5 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A6 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A7 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A8 2.06490 0.00002 0.00000 -0.00098 -0.00098 2.06392 A9 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A10 2.05945 -0.00001 0.00000 -0.00058 -0.00058 2.05887 A11 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A12 1.80732 -0.00001 0.00000 0.00143 0.00143 1.80876 A13 2.09415 0.00003 0.00000 -0.00059 -0.00059 2.09356 A14 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A15 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A16 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A17 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A18 1.80732 0.00000 0.00000 0.00144 0.00144 1.80876 A19 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A20 2.05945 -0.00001 0.00000 -0.00058 -0.00058 2.05887 A21 2.06489 0.00002 0.00000 -0.00097 -0.00098 2.06392 A22 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A23 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A24 1.80734 -0.00001 0.00000 0.00141 0.00142 1.80876 A25 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A26 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A27 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A28 2.09415 0.00003 0.00000 -0.00059 -0.00059 2.09356 A29 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A30 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 D1 0.71758 0.00002 0.00000 0.00548 0.00548 0.72306 D2 -2.85707 0.00000 0.00000 0.00145 0.00145 -2.85562 D3 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D4 -0.39157 -0.00002 0.00000 -0.00324 -0.00324 -0.39481 D5 -1.14021 0.00000 0.00000 0.00254 0.00254 -1.13766 D6 1.56833 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D7 0.98194 -0.00001 0.00000 -0.00116 -0.00116 0.98078 D8 2.99241 -0.00002 0.00000 -0.00163 -0.00163 2.99078 D9 -1.17365 -0.00002 0.00000 -0.00113 -0.00113 -1.17478 D10 -1.02853 0.00001 0.00000 -0.00070 -0.00070 -1.02923 D11 0.98194 -0.00001 0.00000 -0.00116 -0.00116 0.98078 D12 3.09907 -0.00001 0.00000 -0.00067 -0.00067 3.09840 D13 3.09907 -0.00001 0.00000 -0.00067 -0.00067 3.09840 D14 -1.17365 -0.00002 0.00000 -0.00113 -0.00113 -1.17478 D15 0.94348 -0.00003 0.00000 -0.00064 -0.00064 0.94285 D16 3.10014 0.00000 0.00000 -0.00082 -0.00082 3.09932 D17 0.39161 0.00002 0.00000 0.00321 0.00321 0.39481 D18 -0.71753 -0.00002 0.00000 -0.00553 -0.00553 -0.72306 D19 2.85712 0.00000 0.00000 -0.00151 -0.00151 2.85562 D20 1.14025 0.00000 0.00000 -0.00258 -0.00258 1.13766 D21 -1.56828 0.00002 0.00000 0.00144 0.00144 -1.56684 D22 -0.98205 0.00001 0.00000 0.00127 0.00127 -0.98078 D23 1.02843 -0.00001 0.00000 0.00080 0.00080 1.02923 D24 -3.09917 0.00001 0.00000 0.00077 0.00077 -3.09840 D25 -2.99252 0.00002 0.00000 0.00174 0.00174 -2.99078 D26 -0.98205 0.00001 0.00000 0.00127 0.00127 -0.98078 D27 1.17354 0.00002 0.00000 0.00123 0.00124 1.17478 D28 1.17354 0.00002 0.00000 0.00123 0.00123 1.17478 D29 -3.09917 0.00001 0.00000 0.00076 0.00076 -3.09840 D30 -0.94358 0.00003 0.00000 0.00073 0.00073 -0.94285 D31 1.14025 0.00000 0.00000 -0.00258 -0.00258 1.13766 D32 -1.56829 0.00002 0.00000 0.00145 0.00145 -1.56684 D33 -0.71753 -0.00002 0.00000 -0.00553 -0.00553 -0.72306 D34 2.85711 0.00000 0.00000 -0.00150 -0.00150 2.85562 D35 3.10014 0.00000 0.00000 -0.00082 -0.00082 3.09932 D36 0.39160 0.00002 0.00000 0.00321 0.00321 0.39481 D37 -1.14021 0.00000 0.00000 0.00254 0.00254 -1.13766 D38 1.56833 -0.00002 0.00000 -0.00149 -0.00149 1.56684 D39 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D40 -0.39156 -0.00002 0.00000 -0.00325 -0.00325 -0.39481 D41 0.71758 0.00002 0.00000 0.00548 0.00548 0.72306 D42 -2.85707 0.00000 0.00000 0.00145 0.00145 -2.85562 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004731 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-2.004791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952244 -1.218699 0.246896 2 1 0 -0.824371 -1.299978 1.324892 3 1 0 -1.310070 -2.145334 -0.201606 4 6 0 -0.952334 1.218570 0.246952 5 1 0 -1.310229 2.145198 -0.201508 6 1 0 -0.824467 1.299809 1.324952 7 6 0 -1.429366 -0.000071 -0.271122 8 1 0 -1.813376 -0.000061 -1.291814 9 6 0 0.952226 1.218652 -0.246900 10 1 0 0.824353 1.299930 -1.324896 11 1 0 1.310053 2.145286 0.201603 12 6 0 0.952317 -1.218618 -0.246956 13 1 0 1.310211 -2.145246 0.201504 14 1 0 0.824450 -1.299856 -1.324956 15 6 0 1.429349 0.000023 0.271118 16 1 0 1.813359 0.000013 1.291810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088592 0.000000 3 H 1.089883 1.811278 0.000000 4 C 2.437269 2.742519 3.412481 0.000000 5 H 3.412481 3.799367 4.290532 1.089883 0.000000 6 H 2.742520 2.599787 3.799368 1.088592 1.811278 7 C 1.407496 2.145470 2.149702 1.407496 2.149702 8 H 2.143422 3.084650 2.458468 2.143422 2.458467 9 C 3.132335 3.459815 4.054187 1.967547 2.445251 10 H 3.459815 4.061919 4.205637 2.373593 2.555958 11 H 4.054187 4.205637 5.043514 2.445251 2.651109 12 C 1.967547 2.373593 2.445251 3.132335 4.054188 13 H 2.445251 2.555958 2.651108 4.054187 5.043514 14 H 2.373593 3.120946 2.555958 3.459816 4.205638 15 C 2.675416 2.807079 3.511472 2.675417 3.511473 16 H 3.197759 2.940866 4.072912 3.197760 4.072913 6 7 8 9 10 6 H 0.000000 7 C 2.145470 0.000000 8 H 3.084650 1.090539 0.000000 9 C 2.373593 2.675416 3.197759 0.000000 10 H 3.120946 2.807079 2.940865 1.088592 0.000000 11 H 2.555958 3.511472 4.072913 1.089883 1.811278 12 C 3.459816 2.675416 3.197759 2.437269 2.742520 13 H 4.205638 3.511472 4.072912 3.412481 3.799368 14 H 4.061920 2.807079 2.940866 2.742520 2.599787 15 C 2.807079 2.909686 3.599725 1.407496 2.145470 16 H 2.940866 3.599725 4.452900 2.143422 3.084650 11 12 13 14 15 11 H 0.000000 12 C 3.412481 0.000000 13 H 4.290532 1.089883 0.000000 14 H 3.799368 1.088592 1.811278 0.000000 15 C 2.149702 1.407496 2.149702 2.145470 0.000000 16 H 2.458467 2.143421 2.458467 3.084650 1.090539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254200 13 1 0 1.311654 2.145260 -0.191532 14 1 0 0.814262 1.299889 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823193 -0.000009 -1.277908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709045 2.4592531 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276231849 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3LYP(G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000234 0.000014 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0102 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 0.000001654 -0.000024943 0.000014147 2 1 -0.000004276 0.000000337 -0.000007485 3 1 0.000002284 0.000006047 -0.000001065 4 6 0.000001694 0.000024939 0.000014001 5 1 0.000002315 -0.000006054 -0.000001013 6 1 -0.000004298 -0.000000349 -0.000007447 7 6 -0.000016121 0.000000023 -0.000034449 8 1 0.000005122 -0.000000006 0.000007491 9 6 -0.000001496 0.000024728 -0.000014014 10 1 0.000004279 -0.000000336 0.000007473 11 1 -0.000002321 -0.000006042 0.000001027 12 6 -0.000001624 -0.000024855 -0.000014080 13 1 -0.000002274 0.000006032 0.000001041 14 1 0.000004261 0.000000329 0.000007451 15 6 0.000015953 0.000000125 0.000034479 16 1 -0.000005150 0.000000025 -0.000007558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034479 RMS 0.000011901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022161 RMS 0.000005426 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01538 0.02510 0.02617 0.03854 0.03975 Eigenvalues --- 0.04156 0.04307 0.05330 0.05410 0.05425 Eigenvalues --- 0.05600 0.05679 0.05844 0.06161 0.06825 Eigenvalues --- 0.06977 0.07273 0.08311 0.10871 0.11885 Eigenvalues --- 0.13747 0.14640 0.15259 0.37511 0.37939 Eigenvalues --- 0.37964 0.38166 0.38194 0.38297 0.38314 Eigenvalues --- 0.38512 0.38599 0.38670 0.38937 0.45572 Eigenvalues --- 0.49266 0.51431 Eigenvectors required to have negative eigenvalues: R8 R4 D35 D3 D39 1 0.56665 -0.56664 -0.11048 -0.11047 -0.11047 D16 D36 D17 D4 D40 1 -0.11045 -0.10714 -0.10712 -0.10707 -0.10707 RFO step: Lambda0=1.346145417D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R7 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R8 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 R9 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R10 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R16 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A9 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A12 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A13 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A16 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A22 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A23 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A26 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A27 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A28 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A29 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A30 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 D1 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D2 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D3 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D4 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D5 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D6 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D7 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D8 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D9 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D10 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D11 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D12 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D13 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D14 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D15 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D18 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D19 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D23 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D24 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D25 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D26 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D27 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D28 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D29 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D30 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D31 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D32 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D34 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D39 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D40 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D41 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.378493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,12) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4075 -DE/DX = 0.0 ! ! R8 R(4,9) 1.9675 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,15) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4075 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,12) 97.7501 -DE/DX = 0.0 ! ! A4 A(3,1,7) 118.2538 -DE/DX = 0.0 ! ! A5 A(3,1,12) 102.3892 -DE/DX = 0.0 ! ! A6 A(7,1,12) 103.6341 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.4945 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.2537 -DE/DX = 0.0 ! ! A9 A(5,4,9) 102.3892 -DE/DX = 0.0 ! ! A10 A(6,4,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(6,4,9) 97.7501 -DE/DX = 0.0 ! ! A12 A(7,4,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(1,7,4) 119.9524 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.6355 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.6354 -DE/DX = 0.0 ! ! A16 A(4,9,10) 97.7501 -DE/DX = 0.0 ! ! A17 A(4,9,11) 102.3892 -DE/DX = 0.0 ! ! A18 A(4,9,15) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,15) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,15) 118.2537 -DE/DX = 0.0 ! ! A22 A(1,12,13) 102.3892 -DE/DX = 0.0 ! ! A23 A(1,12,14) 97.7501 -DE/DX = 0.0 ! ! A24 A(1,12,15) 103.6341 -DE/DX = 0.0 ! ! A25 A(13,12,14) 112.4945 -DE/DX = 0.0 ! ! A26 A(13,12,15) 118.2538 -DE/DX = 0.0 ! ! A27 A(14,12,15) 117.9645 -DE/DX = 0.0 ! ! A28 A(9,15,12) 119.9524 -DE/DX = 0.0 ! ! A29 A(9,15,16) 117.6355 -DE/DX = 0.0 ! ! A30 A(12,15,16) 117.6354 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 41.4283 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -163.6149 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.578 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -22.6212 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -65.1834 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) 56.1944 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 171.3592 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -67.3098 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -58.9704 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.1944 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.5254 -DE/DX = 0.0 ! ! D13 D(7,1,12,13) 177.5253 -DE/DX = 0.0 ! ! D14 D(7,1,12,14) -67.3098 -DE/DX = 0.0 ! ! D15 D(7,1,12,15) 54.0211 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.578 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 22.6211 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -41.4283 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 163.6149 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 65.1834 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -89.7735 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -56.1944 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) 58.9704 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -177.5253 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -171.3592 -DE/DX = 0.0 ! ! D26 D(6,4,9,11) -56.1944 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) 67.3099 -DE/DX = 0.0 ! ! D28 D(7,4,9,10) 67.3098 -DE/DX = 0.0 ! ! D29 D(7,4,9,11) -177.5253 -DE/DX = 0.0 ! ! D30 D(7,4,9,15) -54.0211 -DE/DX = 0.0 ! ! D31 D(4,9,15,12) 65.1834 -DE/DX = 0.0 ! ! D32 D(4,9,15,16) -89.7735 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) -41.4283 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 163.6149 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) 177.578 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 22.6211 -DE/DX = 0.0 ! ! D37 D(1,12,15,9) -65.1834 -DE/DX = 0.0 ! ! D38 D(1,12,15,16) 89.7735 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.578 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -22.6211 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 41.4283 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -163.6148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952244 -1.218699 0.246896 2 1 0 -0.824371 -1.299978 1.324892 3 1 0 -1.310070 -2.145334 -0.201606 4 6 0 -0.952334 1.218570 0.246952 5 1 0 -1.310229 2.145198 -0.201508 6 1 0 -0.824467 1.299809 1.324952 7 6 0 -1.429366 -0.000071 -0.271122 8 1 0 -1.813376 -0.000061 -1.291814 9 6 0 0.952226 1.218652 -0.246900 10 1 0 0.824353 1.299930 -1.324896 11 1 0 1.310053 2.145286 0.201603 12 6 0 0.952317 -1.218618 -0.246956 13 1 0 1.310211 -2.145246 0.201504 14 1 0 0.824450 -1.299856 -1.324956 15 6 0 1.429349 0.000023 0.271118 16 1 0 1.813359 0.000013 1.291810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088592 0.000000 3 H 1.089883 1.811278 0.000000 4 C 2.437269 2.742519 3.412481 0.000000 5 H 3.412481 3.799367 4.290532 1.089883 0.000000 6 H 2.742520 2.599787 3.799368 1.088592 1.811278 7 C 1.407496 2.145470 2.149702 1.407496 2.149702 8 H 2.143422 3.084650 2.458468 2.143422 2.458467 9 C 3.132335 3.459815 4.054187 1.967547 2.445251 10 H 3.459815 4.061919 4.205637 2.373593 2.555958 11 H 4.054187 4.205637 5.043514 2.445251 2.651109 12 C 1.967547 2.373593 2.445251 3.132335 4.054188 13 H 2.445251 2.555958 2.651108 4.054187 5.043514 14 H 2.373593 3.120946 2.555958 3.459816 4.205638 15 C 2.675416 2.807079 3.511472 2.675417 3.511473 16 H 3.197759 2.940866 4.072912 3.197760 4.072913 6 7 8 9 10 6 H 0.000000 7 C 2.145470 0.000000 8 H 3.084650 1.090539 0.000000 9 C 2.373593 2.675416 3.197759 0.000000 10 H 3.120946 2.807079 2.940865 1.088592 0.000000 11 H 2.555958 3.511472 4.072913 1.089883 1.811278 12 C 3.459816 2.675416 3.197759 2.437269 2.742520 13 H 4.205638 3.511472 4.072912 3.412481 3.799368 14 H 4.061920 2.807079 2.940866 2.742520 2.599787 15 C 2.807079 2.909686 3.599725 1.407496 2.145470 16 H 2.940866 3.599725 4.452900 2.143422 3.084650 11 12 13 14 15 11 H 0.000000 12 C 3.412481 0.000000 13 H 4.290532 1.089883 0.000000 14 H 3.799368 1.088592 1.811278 0.000000 15 C 2.149702 1.407496 2.149702 2.145470 0.000000 16 H 2.458467 2.143421 2.458467 3.084650 1.090539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254200 13 1 0 1.311654 2.145260 -0.191532 14 1 0 0.814262 1.299889 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823193 -0.000009 -1.277908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709045 2.4592531 ********************************************************************** 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) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.375396 0.359563 -0.047609 0.005478 -0.008052 2 H 0.375396 0.575623 -0.041723 -0.008052 -0.000122 0.004809 3 H 0.359563 -0.041723 0.577363 0.005478 -0.000204 -0.000122 4 C -0.047609 -0.008052 0.005478 5.092113 0.359563 0.375396 5 H 0.005478 -0.000122 -0.000204 0.359563 0.577363 -0.041723 6 H -0.008052 0.004809 -0.000122 0.375396 -0.041723 0.575623 7 C 0.552866 -0.033089 -0.028095 0.552866 -0.028095 -0.033089 8 H -0.053272 0.005619 -0.007270 -0.053272 -0.007270 0.005619 9 C -0.021657 -0.000150 0.000565 0.148781 -0.009392 -0.023416 10 H -0.000150 0.000066 -0.000044 -0.023416 -0.002091 0.002412 11 H 0.000565 -0.000044 -0.000002 -0.009392 -0.000788 -0.002091 12 C 0.148781 -0.023416 -0.009392 -0.021657 0.000565 -0.000150 13 H -0.009392 -0.002091 -0.000788 0.000565 -0.000002 -0.000044 14 H -0.023416 0.002412 -0.002091 -0.000150 -0.000044 0.000066 15 C -0.040062 -0.007663 0.002172 -0.040062 0.002172 -0.007663 16 H -0.001121 0.001524 -0.000048 -0.001121 -0.000048 0.001524 7 8 9 10 11 12 1 C 0.552866 -0.053272 -0.021657 -0.000150 0.000565 0.148781 2 H -0.033089 0.005619 -0.000150 0.000066 -0.000044 -0.023416 3 H -0.028095 -0.007270 0.000565 -0.000044 -0.000002 -0.009392 4 C 0.552866 -0.053272 0.148781 -0.023416 -0.009392 -0.021657 5 H -0.028095 -0.007270 -0.009392 -0.002091 -0.000788 0.000565 6 H -0.033089 0.005619 -0.023416 0.002412 -0.002091 -0.000150 7 C 4.831592 0.377856 -0.040062 -0.007663 0.002172 -0.040062 8 H 0.377856 0.616931 -0.001121 0.001524 -0.000048 -0.001121 9 C -0.040062 -0.001121 5.092114 0.375396 0.359563 -0.047609 10 H -0.007663 0.001524 0.375396 0.575623 -0.041723 -0.008052 11 H 0.002172 -0.000048 0.359563 -0.041723 0.577363 0.005478 12 C -0.040062 -0.001121 -0.047609 -0.008052 0.005478 5.092114 13 H 0.002172 -0.000048 0.005478 -0.000122 -0.000204 0.359563 14 H -0.007663 0.001524 -0.008052 0.004809 -0.000122 0.375396 15 C -0.055274 -0.000547 0.552866 -0.033089 -0.028095 0.552866 16 H -0.000547 0.000027 -0.053272 0.005619 -0.007270 -0.053272 13 14 15 16 1 C -0.009392 -0.023416 -0.040062 -0.001121 2 H -0.002091 0.002412 -0.007663 0.001524 3 H -0.000788 -0.002091 0.002172 -0.000048 4 C 0.000565 -0.000150 -0.040062 -0.001121 5 H -0.000002 -0.000044 0.002172 -0.000048 6 H -0.000044 0.000066 -0.007663 0.001524 7 C 0.002172 -0.007663 -0.055274 -0.000547 8 H -0.000048 0.001524 -0.000547 0.000027 9 C 0.005478 -0.008052 0.552866 -0.053272 10 H -0.000122 0.004809 -0.033089 0.005619 11 H -0.000204 -0.000122 -0.028095 -0.007270 12 C 0.359563 0.375396 0.552866 -0.053272 13 H 0.577363 -0.041723 -0.028095 -0.007270 14 H -0.041723 0.575623 -0.033089 0.005619 15 C -0.028095 -0.033089 4.831591 0.377856 16 H -0.007270 0.005619 0.377856 0.616932 Mulliken charges: 1 1 C -0.330029 2 H 0.150901 3 H 0.144637 4 C -0.330029 5 H 0.144637 6 H 0.150901 7 C -0.045885 8 H 0.114868 9 C -0.330029 10 H 0.150900 11 H 0.144637 12 C -0.330029 13 H 0.144637 14 H 0.150900 15 C -0.045883 16 H 0.114868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C -0.034492 7 C 0.068983 9 C -0.034492 12 C -0.034492 15 C 0.068984 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= 0.0002 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1125 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276231849D+02 E-N=-1.003390391740D+03 KE= 2.321956802113D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|HD1311|09-Feb -2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,-0.9522435383,-1.2186994948,0.246895967 8|H,-0.8243707258,-1.2999779512,1.3248919931|H,-1.3100698266,-2.145333 7396,-0.2016064884|C,-0.9523340297,1.2185699356,0.2469522644|H,-1.3102 291378,2.1451980331,-0.2015080775|H,-0.8244670834,1.299808584,1.324951 908|C,-1.4293657743,-0.0000705473,-0.2711223227|H,-1.8133761698,-0.000 061172,-1.2918136065|C,0.9522264712,1.2186517039,-0.2468998908|H,0.824 3533537,1.2999303915,-1.3248958307|H,1.3100531563,2.1452856836,0.20160 27723|C,0.952316832,-1.2186177685,-0.2469560137|H,1.3102114535,-2.1452 46079,0.2015040925|H,0.8244500078,-1.2998563308,-1.3249557149|C,1.4293 486957,0.0000226173,0.2711183641|H,1.8133593156,0.0000131341,1.2918095 829||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=8.814e-009 |RMSF=1.190e-005|Dipole=0.0000029,0.0000004,0.0000006|Quadrupole=-3.21 49756,1.9222845,1.292691,-0.0002185,1.2076649,0.0000591|PG=C01 [X(C6H1 0)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 09 17:27:58 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3LYP(G).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9522435383,-1.2186994948,0.2468959678 H,0,-0.8243707258,-1.2999779512,1.3248919931 H,0,-1.3100698266,-2.1453337396,-0.2016064884 C,0,-0.9523340297,1.2185699356,0.2469522644 H,0,-1.3102291378,2.1451980331,-0.2015080775 H,0,-0.8244670834,1.299808584,1.324951908 C,0,-1.4293657743,-0.0000705473,-0.2711223227 H,0,-1.8133761698,-0.000061172,-1.2918136065 C,0,0.9522264712,1.2186517039,-0.2468998908 H,0,0.8243533537,1.2999303915,-1.3248958307 H,0,1.3100531563,2.1452856836,0.2016027723 C,0,0.952316832,-1.2186177685,-0.2469560137 H,0,1.3102114535,-2.145246079,0.2015040925 H,0,0.8244500078,-1.2998563308,-1.3249557149 C,0,1.4293486957,0.0000226173,0.2711183641 H,0,1.8133593156,0.0000131341,1.2918095829 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4075 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.9675 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.4075 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 97.7501 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 118.2538 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 102.3892 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 118.2537 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 102.3892 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 117.9645 calculate D2E/DX2 analytically ! ! A11 A(6,4,9) 97.7501 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 119.9524 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 117.6355 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 117.6354 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 97.7501 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 102.3892 calculate D2E/DX2 analytically ! ! A18 A(4,9,15) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 118.2537 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 102.3892 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 97.7501 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 103.6341 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 112.4945 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 118.2538 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 117.9645 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 119.9524 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 117.6355 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 117.6354 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 41.4283 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -163.6149 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -177.578 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -22.6212 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -65.1834 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 89.7735 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) 56.1944 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 171.3592 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -67.3098 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -58.9704 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 56.1944 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) 177.5254 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,13) 177.5253 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,14) -67.3098 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,15) 54.0211 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 177.578 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) 22.6211 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) -41.4283 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 163.6149 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 65.1834 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -89.7735 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -56.1944 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) 58.9704 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,15) -177.5253 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,10) -171.3592 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,11) -56.1944 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,15) 67.3099 calculate D2E/DX2 analytically ! ! D28 D(7,4,9,10) 67.3098 calculate D2E/DX2 analytically ! ! D29 D(7,4,9,11) -177.5253 calculate D2E/DX2 analytically ! ! D30 D(7,4,9,15) -54.0211 calculate D2E/DX2 analytically ! ! D31 D(4,9,15,12) 65.1834 calculate D2E/DX2 analytically ! ! D32 D(4,9,15,16) -89.7735 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) -41.4283 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 163.6149 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) 177.578 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 22.6211 calculate D2E/DX2 analytically ! ! D37 D(1,12,15,9) -65.1834 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,16) 89.7735 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.578 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -22.6211 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 41.4283 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -163.6148 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952244 -1.218699 0.246896 2 1 0 -0.824371 -1.299978 1.324892 3 1 0 -1.310070 -2.145334 -0.201606 4 6 0 -0.952334 1.218570 0.246952 5 1 0 -1.310229 2.145198 -0.201508 6 1 0 -0.824467 1.299809 1.324952 7 6 0 -1.429366 -0.000071 -0.271122 8 1 0 -1.813376 -0.000061 -1.291814 9 6 0 0.952226 1.218652 -0.246900 10 1 0 0.824353 1.299930 -1.324896 11 1 0 1.310053 2.145286 0.201603 12 6 0 0.952317 -1.218618 -0.246956 13 1 0 1.310211 -2.145246 0.201504 14 1 0 0.824450 -1.299856 -1.324956 15 6 0 1.429349 0.000023 0.271118 16 1 0 1.813359 0.000013 1.291810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088592 0.000000 3 H 1.089883 1.811278 0.000000 4 C 2.437269 2.742519 3.412481 0.000000 5 H 3.412481 3.799367 4.290532 1.089883 0.000000 6 H 2.742520 2.599787 3.799368 1.088592 1.811278 7 C 1.407496 2.145470 2.149702 1.407496 2.149702 8 H 2.143422 3.084650 2.458468 2.143422 2.458467 9 C 3.132335 3.459815 4.054187 1.967547 2.445251 10 H 3.459815 4.061919 4.205637 2.373593 2.555958 11 H 4.054187 4.205637 5.043514 2.445251 2.651109 12 C 1.967547 2.373593 2.445251 3.132335 4.054188 13 H 2.445251 2.555958 2.651108 4.054187 5.043514 14 H 2.373593 3.120946 2.555958 3.459816 4.205638 15 C 2.675416 2.807079 3.511472 2.675417 3.511473 16 H 3.197759 2.940866 4.072912 3.197760 4.072913 6 7 8 9 10 6 H 0.000000 7 C 2.145470 0.000000 8 H 3.084650 1.090539 0.000000 9 C 2.373593 2.675416 3.197759 0.000000 10 H 3.120946 2.807079 2.940865 1.088592 0.000000 11 H 2.555958 3.511472 4.072913 1.089883 1.811278 12 C 3.459816 2.675416 3.197759 2.437269 2.742520 13 H 4.205638 3.511472 4.072912 3.412481 3.799368 14 H 4.061920 2.807079 2.940866 2.742520 2.599787 15 C 2.807079 2.909686 3.599725 1.407496 2.145470 16 H 2.940866 3.599725 4.452900 2.143422 3.084650 11 12 13 14 15 11 H 0.000000 12 C 3.412481 0.000000 13 H 4.290532 1.089883 0.000000 14 H 3.799368 1.088592 1.811278 0.000000 15 C 2.149702 1.407496 2.149702 2.145470 0.000000 16 H 2.458467 2.143421 2.458467 3.084650 1.090539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254200 13 1 0 1.311654 2.145260 -0.191532 14 1 0 0.814262 1.299889 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823193 -0.000009 -1.277908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709045 2.4592531 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276231849 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3LYP(G).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=19626819. 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(RB3LYP) = -234.556983030 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.375396 0.359563 -0.047609 0.005478 -0.008052 2 H 0.375396 0.575623 -0.041723 -0.008052 -0.000122 0.004809 3 H 0.359563 -0.041723 0.577363 0.005478 -0.000204 -0.000122 4 C -0.047609 -0.008052 0.005478 5.092114 0.359563 0.375396 5 H 0.005478 -0.000122 -0.000204 0.359563 0.577363 -0.041723 6 H -0.008052 0.004809 -0.000122 0.375396 -0.041723 0.575623 7 C 0.552866 -0.033089 -0.028095 0.552866 -0.028095 -0.033089 8 H -0.053272 0.005619 -0.007270 -0.053272 -0.007270 0.005619 9 C -0.021657 -0.000150 0.000565 0.148781 -0.009392 -0.023416 10 H -0.000150 0.000066 -0.000044 -0.023416 -0.002091 0.002412 11 H 0.000565 -0.000044 -0.000002 -0.009392 -0.000788 -0.002091 12 C 0.148781 -0.023416 -0.009392 -0.021657 0.000565 -0.000150 13 H -0.009392 -0.002091 -0.000788 0.000565 -0.000002 -0.000044 14 H -0.023416 0.002412 -0.002091 -0.000150 -0.000044 0.000066 15 C -0.040062 -0.007663 0.002172 -0.040062 0.002172 -0.007663 16 H -0.001121 0.001524 -0.000048 -0.001121 -0.000048 0.001524 7 8 9 10 11 12 1 C 0.552866 -0.053272 -0.021657 -0.000150 0.000565 0.148781 2 H -0.033089 0.005619 -0.000150 0.000066 -0.000044 -0.023416 3 H -0.028095 -0.007270 0.000565 -0.000044 -0.000002 -0.009392 4 C 0.552866 -0.053272 0.148781 -0.023416 -0.009392 -0.021657 5 H -0.028095 -0.007270 -0.009392 -0.002091 -0.000788 0.000565 6 H -0.033089 0.005619 -0.023416 0.002412 -0.002091 -0.000150 7 C 4.831592 0.377856 -0.040062 -0.007663 0.002172 -0.040062 8 H 0.377856 0.616932 -0.001121 0.001524 -0.000048 -0.001121 9 C -0.040062 -0.001121 5.092114 0.375396 0.359563 -0.047609 10 H -0.007663 0.001524 0.375396 0.575623 -0.041723 -0.008052 11 H 0.002172 -0.000048 0.359563 -0.041723 0.577363 0.005478 12 C -0.040062 -0.001121 -0.047609 -0.008052 0.005478 5.092114 13 H 0.002172 -0.000048 0.005478 -0.000122 -0.000204 0.359563 14 H -0.007663 0.001524 -0.008052 0.004809 -0.000122 0.375396 15 C -0.055274 -0.000547 0.552866 -0.033089 -0.028095 0.552866 16 H -0.000547 0.000027 -0.053272 0.005619 -0.007270 -0.053272 13 14 15 16 1 C -0.009392 -0.023416 -0.040062 -0.001121 2 H -0.002091 0.002412 -0.007663 0.001524 3 H -0.000788 -0.002091 0.002172 -0.000048 4 C 0.000565 -0.000150 -0.040062 -0.001121 5 H -0.000002 -0.000044 0.002172 -0.000048 6 H -0.000044 0.000066 -0.007663 0.001524 7 C 0.002172 -0.007663 -0.055274 -0.000547 8 H -0.000048 0.001524 -0.000547 0.000027 9 C 0.005478 -0.008052 0.552866 -0.053272 10 H -0.000122 0.004809 -0.033089 0.005619 11 H -0.000204 -0.000122 -0.028095 -0.007270 12 C 0.359563 0.375396 0.552866 -0.053272 13 H 0.577363 -0.041723 -0.028095 -0.007270 14 H -0.041723 0.575623 -0.033089 0.005619 15 C -0.028095 -0.033089 4.831591 0.377856 16 H -0.007270 0.005619 0.377856 0.616932 Mulliken charges: 1 1 C -0.330029 2 H 0.150900 3 H 0.144637 4 C -0.330029 5 H 0.144637 6 H 0.150901 7 C -0.045884 8 H 0.114868 9 C -0.330029 10 H 0.150901 11 H 0.144637 12 C -0.330029 13 H 0.144637 14 H 0.150901 15 C -0.045884 16 H 0.114868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C -0.034492 7 C 0.068984 9 C -0.034492 12 C -0.034492 15 C 0.068984 APT charges: 1 1 C 0.126311 2 H -0.029318 3 H -0.001757 4 C 0.126311 5 H -0.001757 6 H -0.029318 7 C -0.199718 8 H 0.009248 9 C 0.126310 10 H -0.029318 11 H -0.001757 12 C 0.126311 13 H -0.001757 14 H -0.029318 15 C -0.199718 16 H 0.009248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C 0.095235 7 C -0.190470 9 C 0.095235 12 C 0.095235 15 C -0.190470 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= 0.0002 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1125 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276231849D+02 E-N=-1.003390392148D+03 KE= 2.321956803402D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 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 --- -565.5420 -0.0007 -0.0004 -0.0004 21.9514 27.2877 Low frequencies --- 39.7430 194.5207 267.9549 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403664 1.9449249 0.4004782 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 -- -565.5420 194.5207 267.9218 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 5 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 6 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 7 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 8 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 11 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 12 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 13 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 14 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 15 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 16 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 4 5 6 A A A Frequencies -- 375.6200 387.7265 439.3763 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 4 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 5 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 6 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 7 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 8 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 11 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 12 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 13 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 14 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 15 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 16 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 7 8 9 A A A Frequencies -- 486.9949 518.3574 780.3131 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 4 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 5 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 6 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 7 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 8 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 11 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 12 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 13 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 14 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 15 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 16 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 10 11 12 A A A Frequencies -- 791.4946 828.5334 882.7134 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3938 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 3 1 0.33 0.03 0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 4 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 5 1 0.33 -0.03 0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 6 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 7 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 8 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 9 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 0.10 0.12 0.01 11 1 0.33 0.03 0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 12 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 13 1 0.33 -0.03 0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 14 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 15 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 16 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 13 14 15 A A A Frequencies -- 940.5683 988.7870 990.0048 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 2 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 4 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 5 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 6 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 7 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 8 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 10 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 11 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 12 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 13 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 14 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 15 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 16 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 16 17 18 A A A Frequencies -- 1002.1473 1036.7438 1053.3960 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 3 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 4 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 5 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 6 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 8 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 11 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 12 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 13 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 14 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 16 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 19 20 21 A A A Frequencies -- 1056.0498 1127.1711 1127.5234 Red. masses -- 1.0490 1.2298 1.2090 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 2 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 3 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 4 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 5 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 6 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 7 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 8 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 9 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 11 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 12 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 13 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 14 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 15 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 16 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 22 23 24 A A A Frequencies -- 1160.8307 1260.0137 1271.6598 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 5 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 6 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 7 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 8 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 11 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 12 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 13 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 14 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 15 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 16 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 25 26 27 A A A Frequencies -- 1297.1169 1301.6503 1439.5452 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 -0.05 -0.04 0.07 -0.02 0.01 0.02 2 1 -0.09 -0.20 0.04 -0.09 -0.38 0.05 -0.03 0.17 0.02 3 1 0.05 -0.02 0.05 0.22 0.06 0.04 0.10 0.20 -0.24 4 6 0.03 -0.04 -0.05 -0.05 0.04 0.07 0.02 0.01 -0.02 5 1 -0.05 -0.02 -0.05 0.22 -0.06 0.04 -0.10 0.20 0.24 6 1 0.09 -0.20 -0.04 -0.09 0.38 0.05 0.03 0.17 -0.02 7 6 0.00 0.06 0.00 0.08 0.00 -0.15 0.00 -0.13 0.00 8 1 0.00 0.62 0.00 0.05 0.00 -0.17 0.00 0.46 0.00 9 6 0.03 0.04 -0.05 -0.05 -0.04 0.07 -0.02 0.01 0.02 10 1 0.09 0.20 -0.04 -0.09 -0.38 0.05 -0.03 0.17 0.02 11 1 -0.05 0.02 -0.05 0.22 0.06 0.04 0.10 0.20 -0.24 12 6 -0.03 0.04 0.05 -0.05 0.04 0.07 0.02 0.01 -0.02 13 1 0.05 0.02 0.05 0.22 -0.06 0.04 -0.10 0.20 0.24 14 1 -0.09 0.20 0.04 -0.09 0.38 0.05 0.03 0.17 -0.02 15 6 0.00 -0.06 0.00 0.08 0.00 -0.15 0.00 -0.13 0.00 16 1 0.00 -0.62 0.00 0.05 0.00 -0.17 0.00 0.46 0.00 28 29 30 A A A Frequencies -- 1472.5579 1549.5200 1550.5118 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 2 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 3 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 4 6 0.01 0.00 0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 5 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 6 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 7 6 0.00 0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 8 1 0.00 -0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 9 6 0.01 0.00 0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.10 0.27 0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 11 1 0.06 0.19 -0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 12 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 13 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 14 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 15 6 0.00 -0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 16 1 0.00 0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 31 32 33 A A A Frequencies -- 1556.0680 1609.5376 3127.8592 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 0.11 -0.33 -0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 3 1 0.01 -0.07 0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 4 6 0.01 0.08 0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 5 1 -0.01 -0.07 -0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 6 1 -0.11 -0.33 0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 7 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 8 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 9 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 0.11 -0.33 -0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 11 1 0.01 -0.07 0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 12 6 0.01 0.08 0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 13 1 -0.01 -0.07 -0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 14 1 -0.11 -0.33 0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 15 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 16 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3128.8997 3132.0619 3132.6028 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3028 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 2 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 3 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 4 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 5 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 6 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 7 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 8 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 9 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 10 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 11 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 12 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 13 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 14 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 15 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 37 38 39 A A A Frequencies -- 3143.6686 3144.9460 3196.3841 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8141 0.0000 11.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 2 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 3 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 4 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 5 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 6 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 7 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 8 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 10 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 11 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 12 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 13 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 14 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 15 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 16 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3199.7013 3200.5135 3202.7410 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 3 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 4 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 5 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 6 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 10 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 11 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 12 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 13 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 14 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 399.74106 443.32683 733.85746 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07090 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14002 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.70 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883417D-52 -52.053834 -119.858383 Total V=0 0.193276D+14 13.286178 30.592556 Vib (Bot) 0.234134D-64 -64.630535 -148.817307 Vib (Bot) 1 0.102718D+01 0.011647 0.026817 Vib (Bot) 2 0.722097D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482821D+00 -0.316214 -0.728109 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404899 -0.932314 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074820 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512245D+01 0.709477 1.633632 Vib (V=0) 1 0.164241D+01 0.215481 0.496164 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001591 -0.000024881 0.000014117 2 1 -0.000004268 0.000000334 -0.000007487 3 1 0.000002293 0.000006060 -0.000001051 4 6 0.000001631 0.000024883 0.000013969 5 1 0.000002320 -0.000006053 -0.000001004 6 1 -0.000004288 -0.000000342 -0.000007439 7 6 -0.000016028 -0.000000005 -0.000034440 8 1 0.000005128 -0.000000001 0.000007515 9 6 -0.000001563 0.000024803 -0.000014037 10 1 0.000004286 -0.000000341 0.000007469 11 1 -0.000002312 -0.000006035 0.000001038 12 6 -0.000001691 -0.000024925 -0.000014106 13 1 -0.000002271 0.000006039 0.000001046 14 1 0.000004271 0.000000338 0.000007457 15 6 0.000016039 0.000000097 0.000034477 16 1 -0.000005137 0.000000029 -0.000007524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034477 RMS 0.000011901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022180 RMS 0.000005427 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R8 R4 R12 R3 R7 1 0.56421 -0.56421 -0.11339 0.11339 -0.11339 R15 D39 D3 D16 D35 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R7 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R8 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R9 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R10 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R16 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A9 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A16 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A22 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A23 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A26 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A27 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A28 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A29 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A30 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 D1 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D2 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D3 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D4 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D5 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D6 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D7 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D8 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D9 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D10 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D11 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D12 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D13 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D14 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D15 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D18 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D19 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D21 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D22 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D23 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D24 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D25 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D26 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D27 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D28 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D29 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D30 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D31 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D32 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D33 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D34 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D39 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D40 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D41 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.695303D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,12) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4075 -DE/DX = 0.0 ! ! R8 R(4,9) 1.9675 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,15) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4075 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,12) 97.7501 -DE/DX = 0.0 ! ! A4 A(3,1,7) 118.2538 -DE/DX = 0.0 ! ! A5 A(3,1,12) 102.3892 -DE/DX = 0.0 ! ! A6 A(7,1,12) 103.6341 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.4945 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.2537 -DE/DX = 0.0 ! ! A9 A(5,4,9) 102.3892 -DE/DX = 0.0 ! ! A10 A(6,4,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(6,4,9) 97.7501 -DE/DX = 0.0 ! ! A12 A(7,4,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(1,7,4) 119.9524 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.6355 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.6354 -DE/DX = 0.0 ! ! A16 A(4,9,10) 97.7501 -DE/DX = 0.0 ! ! A17 A(4,9,11) 102.3892 -DE/DX = 0.0 ! ! A18 A(4,9,15) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,15) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,15) 118.2537 -DE/DX = 0.0 ! ! A22 A(1,12,13) 102.3892 -DE/DX = 0.0 ! ! A23 A(1,12,14) 97.7501 -DE/DX = 0.0 ! ! A24 A(1,12,15) 103.6341 -DE/DX = 0.0 ! ! A25 A(13,12,14) 112.4945 -DE/DX = 0.0 ! ! A26 A(13,12,15) 118.2538 -DE/DX = 0.0 ! ! A27 A(14,12,15) 117.9645 -DE/DX = 0.0 ! ! A28 A(9,15,12) 119.9524 -DE/DX = 0.0 ! ! A29 A(9,15,16) 117.6355 -DE/DX = 0.0 ! ! A30 A(12,15,16) 117.6354 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 41.4283 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -163.6149 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.578 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -22.6212 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -65.1834 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) 56.1944 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 171.3592 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -67.3098 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -58.9704 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.1944 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.5254 -DE/DX = 0.0 ! ! D13 D(7,1,12,13) 177.5253 -DE/DX = 0.0 ! ! D14 D(7,1,12,14) -67.3098 -DE/DX = 0.0 ! ! D15 D(7,1,12,15) 54.0211 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.578 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 22.6211 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -41.4283 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 163.6149 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 65.1834 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -89.7735 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -56.1944 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) 58.9704 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -177.5253 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -171.3592 -DE/DX = 0.0 ! ! D26 D(6,4,9,11) -56.1944 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) 67.3099 -DE/DX = 0.0 ! ! D28 D(7,4,9,10) 67.3098 -DE/DX = 0.0 ! ! D29 D(7,4,9,11) -177.5253 -DE/DX = 0.0 ! ! D30 D(7,4,9,15) -54.0211 -DE/DX = 0.0 ! ! D31 D(4,9,15,12) 65.1834 -DE/DX = 0.0 ! ! D32 D(4,9,15,16) -89.7735 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) -41.4283 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 163.6149 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) 177.578 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 22.6211 -DE/DX = 0.0 ! ! D37 D(1,12,15,9) -65.1834 -DE/DX = 0.0 ! ! D38 D(1,12,15,16) 89.7735 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.578 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -22.6211 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 41.4283 -DE/DX = 0.0 ! ! 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SMITH Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 09 17:29:30 2014.