Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5860. 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 25-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZ EMODE2_OPT_REOPT_BLYP.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 -1.41242 -0.00004 0.27751 H -1.8042 -0.00013 1.2795 H -0.8235 1.27886 -1.31737 H -1.30077 2.12578 0.1992 C -0.97711 1.20639 -0.25661 C -0.97709 -1.20632 -0.25675 H -1.30034 -2.12585 0.19903 H -0.82264 -1.27871 -1.31736 C 1.41243 -0.00006 -0.2775 H 1.80426 -0.00015 -1.27947 H 0.8226 -1.27874 1.31735 H 1.30033 -2.12586 -0.19904 C 0.97708 -1.20633 0.25675 C 0.97712 1.20639 0.2566 H 1.30081 2.12576 -0.1992 H 0.82348 1.27887 1.31736 Add virtual bond connecting atoms C13 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C5 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(5,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 118.1781 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1767 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.5279 calculate D2E/DX2 analytically ! ! A4 A(1,5,3) 118.8805 calculate D2E/DX2 analytically ! ! A5 A(1,5,4) 119.0032 calculate D2E/DX2 analytically ! ! A6 A(1,5,14) 101.8527 calculate D2E/DX2 analytically ! ! A7 A(3,5,4) 113.8067 calculate D2E/DX2 analytically ! ! A8 A(3,5,14) 96.4598 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 100.5643 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0119 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8978 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 101.8492 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8174 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 100.5382 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 96.4227 calculate D2E/DX2 analytically ! ! A16 A(10,9,13) 118.1768 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1781 calculate D2E/DX2 analytically ! ! A18 A(13,9,14) 120.5283 calculate D2E/DX2 analytically ! ! A19 A(6,13,9) 101.8497 calculate D2E/DX2 analytically ! ! A20 A(6,13,11) 96.4212 calculate D2E/DX2 analytically ! ! A21 A(6,13,12) 100.5394 calculate D2E/DX2 analytically ! ! A22 A(9,13,11) 118.8982 calculate D2E/DX2 analytically ! ! A23 A(9,13,12) 119.0114 calculate D2E/DX2 analytically ! ! A24 A(11,13,12) 113.8174 calculate D2E/DX2 analytically ! ! A25 A(5,14,9) 101.8532 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 100.5655 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 96.4584 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0027 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.881 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8066 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) -164.4583 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) -18.0629 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,14) 91.2389 calculate D2E/DX2 analytically ! ! D4 D(6,1,5,3) 35.8588 calculate D2E/DX2 analytically ! ! D5 D(6,1,5,4) -177.7459 calculate D2E/DX2 analytically ! ! D6 D(6,1,5,14) -68.4441 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0399 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5061 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -91.2315 calculate D2E/DX2 analytically ! ! D10 D(5,1,6,7) 177.7231 calculate D2E/DX2 analytically ! ! D11 D(5,1,6,8) -35.8106 calculate D2E/DX2 analytically ! ! D12 D(5,1,6,13) 68.4517 calculate D2E/DX2 analytically ! ! D13 D(1,5,14,9) 54.9349 calculate D2E/DX2 analytically ! ! D14 D(1,5,14,15) 177.8302 calculate D2E/DX2 analytically ! ! D15 D(1,5,14,16) -66.4259 calculate D2E/DX2 analytically ! ! D16 D(3,5,14,9) -66.4258 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,15) 56.4696 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,16) 172.2134 calculate D2E/DX2 analytically ! ! D19 D(4,5,14,9) 177.8301 calculate D2E/DX2 analytically ! ! D20 D(4,5,14,15) -59.2745 calculate D2E/DX2 analytically ! ! D21 D(4,5,14,16) 56.4693 calculate D2E/DX2 analytically ! ! D22 D(1,6,13,9) -54.9551 calculate D2E/DX2 analytically ! ! D23 D(1,6,13,11) 66.4112 calculate D2E/DX2 analytically ! ! D24 D(1,6,13,12) -177.849 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,9) -177.8489 calculate D2E/DX2 analytically ! ! D26 D(7,6,13,11) -56.4826 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,12) 59.2573 calculate D2E/DX2 analytically ! ! D28 D(8,6,13,9) 66.4111 calculate D2E/DX2 analytically ! ! D29 D(8,6,13,11) -172.2225 calculate D2E/DX2 analytically ! ! D30 D(8,6,13,12) -56.4827 calculate D2E/DX2 analytically ! ! D31 D(10,9,13,6) -91.2346 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,11) 164.5043 calculate D2E/DX2 analytically ! ! D33 D(10,9,13,12) 18.0384 calculate D2E/DX2 analytically ! ! D34 D(14,9,13,6) 68.4502 calculate D2E/DX2 analytically ! ! D35 D(14,9,13,11) -35.8109 calculate D2E/DX2 analytically ! ! D36 D(14,9,13,12) 177.7232 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,5) 91.242 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0614 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4563 calculate D2E/DX2 analytically ! ! D40 D(13,9,14,5) -68.4426 calculate D2E/DX2 analytically ! ! D41 D(13,9,14,15) -177.7459 calculate D2E/DX2 analytically ! ! D42 D(13,9,14,16) 35.8591 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 -1.412424 -0.000042 0.277506 2 1 0 -1.804200 -0.000133 1.279503 3 1 0 -0.823497 1.278864 -1.317366 4 1 0 -1.300772 2.125779 0.199197 5 6 0 -0.977110 1.206393 -0.256609 6 6 0 -0.977094 -1.206321 -0.256752 7 1 0 -1.300339 -2.125851 0.199034 8 1 0 -0.822643 -1.278712 -1.317362 9 6 0 1.412431 -0.000056 -0.277496 10 1 0 1.804258 -0.000151 -1.279472 11 1 0 0.822597 -1.278735 1.317352 12 1 0 1.300332 -2.125860 -0.199039 13 6 0 0.977076 -1.206333 0.256747 14 6 0 0.977117 1.206386 0.256604 15 1 0 1.300809 2.125762 -0.199202 16 1 0 0.823480 1.278871 1.317356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 H 2.127452 3.056360 0.000000 4 H 2.130191 2.437212 1.801394 0.000000 5 C 1.389339 2.121184 1.074269 1.076004 0.000000 6 C 1.389263 2.121101 2.706407 3.378689 2.412714 7 H 2.130208 2.437205 3.757517 4.251630 3.378749 8 H 2.127544 3.056457 2.557577 3.757542 2.706438 9 C 2.878859 3.573648 2.777831 3.479638 2.676913 10 H 3.573685 4.423723 2.922741 4.043173 3.199688 11 H 2.776987 2.921698 4.024013 4.165295 3.448502 12 H 3.479259 4.042638 4.165748 5.000077 4.036579 13 C 2.676804 3.199445 3.449073 4.036691 3.147003 14 C 2.676904 3.199647 2.392665 2.457104 2.020493 15 H 3.479645 4.043152 2.545625 2.631909 2.457123 16 H 2.777800 2.922668 3.107136 2.545580 2.392644 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074239 1.801470 0.000000 9 C 2.676814 3.479253 2.777020 0.000000 10 H 3.199487 4.042660 2.921774 1.075865 0.000000 11 H 2.392057 2.544622 3.106209 2.127549 3.056457 12 H 2.456736 2.630960 2.544667 2.130203 2.437194 13 C 2.020511 2.456718 2.392080 1.389263 2.121102 14 C 3.147004 4.036574 3.448510 1.389339 2.121184 15 H 4.036698 5.000078 4.165306 2.130186 2.437201 16 H 3.449067 4.165740 4.024015 2.127456 3.056360 11 12 13 14 15 11 H 0.000000 12 H 1.801470 0.000000 13 C 1.074239 1.075995 0.000000 14 C 2.706454 3.378749 2.412719 0.000000 15 H 3.757556 4.251622 3.378691 1.076005 0.000000 16 H 2.557607 3.757531 2.706423 1.074269 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412424 -0.000042 0.277506 2 1 0 -1.804200 -0.000133 1.279503 3 1 0 -0.823497 1.278864 -1.317366 4 1 0 -1.300772 2.125779 0.199197 5 6 0 -0.977110 1.206393 -0.256609 6 6 0 -0.977094 -1.206321 -0.256752 7 1 0 -1.300339 -2.125851 0.199034 8 1 0 -0.822643 -1.278712 -1.317362 9 6 0 1.412431 -0.000056 -0.277496 10 1 0 1.804258 -0.000151 -1.279472 11 1 0 0.822597 -1.278735 1.317352 12 1 0 1.300332 -2.125860 -0.199039 13 6 0 0.977076 -1.206333 0.256747 14 6 0 0.977117 1.206386 0.256604 15 1 0 1.300809 2.125762 -0.199202 16 1 0 0.823480 1.278872 1.317356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896457 4.0339018 2.4712985 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 231.7498324751 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= 4.05D-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) = -234.554474352 A.U. after 12 cycles NFock= 12 Conv=0.65D-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= 1.34D-01 2.09D-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= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.09D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-14 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 249 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 -- -10.18066 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80943 -0.75409 -0.69869 -0.63360 Alpha occ. eigenvalues -- -0.55683 -0.54556 -0.47456 -0.45425 -0.43564 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36276 -0.35920 -0.35149 Alpha occ. eigenvalues -- -0.33788 -0.25144 -0.19862 Alpha virt. eigenvalues -- 0.00316 0.05037 0.11102 0.11483 0.13345 Alpha virt. eigenvalues -- 0.14415 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20365 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36216 0.36526 0.50416 0.50725 0.51349 Alpha virt. eigenvalues -- 0.52531 0.57455 0.57516 0.60771 0.63209 Alpha virt. eigenvalues -- 0.63414 0.65706 0.67288 0.73330 0.75334 Alpha virt. eigenvalues -- 0.80027 0.81747 0.82569 0.85334 0.87110 Alpha virt. eigenvalues -- 0.87613 0.88492 0.91305 0.95035 0.95381 Alpha virt. eigenvalues -- 0.96010 0.97165 0.99106 1.07670 1.17195 Alpha virt. eigenvalues -- 1.18949 1.22735 1.23559 1.38015 1.39784 Alpha virt. eigenvalues -- 1.41913 1.54308 1.56246 1.56300 1.73322 Alpha virt. eigenvalues -- 1.74426 1.74786 1.79722 1.81756 1.90169 Alpha virt. eigenvalues -- 1.99358 2.02578 2.04820 2.07409 2.08758 Alpha virt. eigenvalues -- 2.10232 2.24495 2.27046 2.27312 2.27747 Alpha virt. eigenvalues -- 2.30167 2.30985 2.33063 2.50904 2.54256 Alpha virt. eigenvalues -- 2.60286 2.60517 2.77883 2.81343 2.86811 Alpha virt. eigenvalues -- 2.89765 4.17393 4.27039 4.28232 4.41844 Alpha virt. eigenvalues -- 4.42267 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786296 0.379942 -0.033450 -0.028260 0.566624 0.566762 2 H 0.379942 0.617862 0.005998 -0.007565 -0.054920 -0.054915 3 H -0.033450 0.005998 0.571801 -0.042456 0.377026 -0.009260 4 H -0.028260 -0.007565 -0.042456 0.574640 0.362197 0.005822 5 C 0.566624 -0.054920 0.377026 0.362197 5.088229 -0.046251 6 C 0.566762 -0.054915 -0.009260 0.005822 -0.046251 5.088326 7 H -0.028259 -0.007564 -0.000097 -0.000231 0.005822 0.362198 8 H -0.033437 0.005998 0.005311 -0.000097 -0.009257 0.377035 9 C -0.052474 -0.000375 -0.006972 0.001939 -0.038314 -0.038333 10 H -0.000375 0.000027 0.001547 -0.000045 -0.001115 -0.001121 11 H -0.006983 0.001551 0.000080 -0.000044 -0.000202 -0.020630 12 H 0.001940 -0.000045 -0.000044 -0.000002 0.000595 -0.008706 13 C -0.038334 -0.001121 -0.000202 0.000595 -0.023387 0.137258 14 C -0.038315 -0.001115 -0.020607 -0.008708 0.137434 -0.023387 15 H 0.001939 -0.000045 -0.002027 -0.000770 -0.008707 0.000595 16 H -0.006973 0.001547 0.002256 -0.002028 -0.020609 -0.000203 7 8 9 10 11 12 1 C -0.028259 -0.033437 -0.052474 -0.000375 -0.006983 0.001940 2 H -0.007564 0.005998 -0.000375 0.000027 0.001551 -0.000045 3 H -0.000097 0.005311 -0.006972 0.001547 0.000080 -0.000044 4 H -0.000231 -0.000097 0.001939 -0.000045 -0.000044 -0.000002 5 C 0.005822 -0.009257 -0.038314 -0.001115 -0.000202 0.000595 6 C 0.362198 0.377035 -0.038333 -0.001121 -0.020630 -0.008706 7 H 0.574623 -0.042452 0.001940 -0.000045 -0.002032 -0.000772 8 H -0.042452 0.571776 -0.006982 0.001551 0.002260 -0.002032 9 C 0.001940 -0.006982 4.786293 0.379942 -0.033437 -0.028259 10 H -0.000045 0.001551 0.379942 0.617861 0.005998 -0.007564 11 H -0.002032 0.002260 -0.033437 0.005998 0.571777 -0.042452 12 H -0.000772 -0.002032 -0.028259 -0.007564 -0.042452 0.574624 13 C -0.008708 -0.020628 0.566762 -0.054915 0.377036 0.362198 14 C 0.000595 -0.000202 0.566624 -0.054920 -0.009256 0.005822 15 H -0.000002 -0.000044 -0.028260 -0.007565 -0.000097 -0.000231 16 H -0.000044 0.000080 -0.033449 0.005998 0.005310 -0.000097 13 14 15 16 1 C -0.038334 -0.038315 0.001939 -0.006973 2 H -0.001121 -0.001115 -0.000045 0.001547 3 H -0.000202 -0.020607 -0.002027 0.002256 4 H 0.000595 -0.008708 -0.000770 -0.002028 5 C -0.023387 0.137434 -0.008707 -0.020609 6 C 0.137258 -0.023387 0.000595 -0.000203 7 H -0.008708 0.000595 -0.000002 -0.000044 8 H -0.020628 -0.000202 -0.000044 0.000080 9 C 0.566762 0.566624 -0.028260 -0.033449 10 H -0.054915 -0.054920 -0.007565 0.005998 11 H 0.377036 -0.009256 -0.000097 0.005310 12 H 0.362198 0.005822 -0.000231 -0.000097 13 C 5.088326 -0.046251 0.005822 -0.009259 14 C -0.046251 5.088229 0.362196 0.377027 15 H 0.005822 0.362196 0.574641 -0.042456 16 H -0.009259 0.377027 -0.042456 0.571802 Mulliken charges: 1 1 C -0.036640 2 H 0.114740 3 H 0.151096 4 H 0.145012 5 C -0.335165 6 C -0.335190 7 H 0.145027 8 H 0.151121 9 C -0.036641 10 H 0.114741 11 H 0.151122 12 H 0.145026 13 C -0.335191 14 C -0.335166 15 H 0.145010 16 H 0.151097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078099 5 C -0.039057 6 C -0.039041 9 C 0.078099 13 C -0.039043 14 C -0.039058 APT charges: 1 1 C -0.409707 2 H 0.421601 3 H 0.367443 4 H 0.496855 5 C -0.870305 6 C -0.869933 7 H 0.496778 8 H 0.367269 9 C -0.409719 10 H 0.421613 11 H 0.367267 12 H 0.496780 13 C -0.869934 14 C -0.870307 15 H 0.496857 16 H 0.367442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011894 5 C -0.006007 6 C -0.005886 9 C 0.011893 13 C -0.005887 14 C -0.006008 Electronic spatial extent (au): = 567.6434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2033 YY= -35.4612 ZZ= -36.1375 XY= 0.0000 XZ= -1.7053 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2693 YY= 2.4728 ZZ= 1.7965 XY= 0.0000 XZ= -1.7053 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0053 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0050 XXZ= -0.0003 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0001 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7281 YYYY= -312.5133 ZZZZ= -90.7418 XXXY= 0.0002 XXXZ= -10.3601 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.5123 ZZZY= 0.0000 XXYY= -110.9559 XXZZ= -72.9717 YYZZ= -69.1466 XXYZ= 0.0000 YYXZ= -3.5257 ZZXY= 0.0000 N-N= 2.317498324751D+02 E-N=-1.005894406575D+03 KE= 2.325120889381D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.971 0.000 120.994 -11.597 0.000 77.541 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 -0.009040688 0.000001474 -0.004112555 2 1 -0.002575557 -0.000001420 0.009827978 3 1 0.000730012 0.001028470 -0.009225760 4 1 -0.003749763 0.008004213 0.002753452 5 6 0.005855933 0.002112020 0.004180793 6 6 0.005834838 -0.002114146 0.004180637 7 1 -0.003769421 -0.008006502 0.002741541 8 1 0.000688099 -0.001024051 -0.009245100 9 6 0.009040410 0.000000965 0.004113369 10 1 0.002575153 -0.000001512 -0.009828506 11 1 -0.000687528 -0.001023852 0.009245336 12 1 0.003768707 -0.008006725 -0.002741353 13 6 -0.005834311 -0.002113783 -0.004181352 14 6 -0.005855460 0.002112579 -0.004181258 15 1 0.003749133 0.008004074 -0.002753311 16 1 -0.000729559 0.001028195 0.009226090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828506 RMS 0.005241402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012598947 RMS 0.004210022 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 --- -0.03855 0.00489 0.00820 0.00997 0.01195 Eigenvalues --- 0.01535 0.02506 0.02619 0.03858 0.03978 Eigenvalues --- 0.04158 0.04305 0.05333 0.05408 0.05421 Eigenvalues --- 0.05606 0.05684 0.05844 0.06155 0.06829 Eigenvalues --- 0.06983 0.07275 0.08289 0.10897 0.11939 Eigenvalues --- 0.13780 0.14643 0.15268 0.37521 0.37934 Eigenvalues --- 0.38057 0.38165 0.38193 0.38305 0.38313 Eigenvalues --- 0.38598 0.38669 0.38731 0.38939 0.45580 Eigenvalues --- 0.49268 0.51973 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D36 D5 1 0.56484 -0.56441 0.11326 0.11325 0.11317 D41 D7 D33 D2 D38 1 0.11316 0.11037 0.11036 0.11027 0.11026 RFO step: Lambda0=2.238416629D-08 Lambda=-4.48393769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614388 RMS(Int)= 0.00046087 Iteration 2 RMS(Cart)= 0.00033657 RMS(Int)= 0.00027803 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 R2 2.62547 0.01260 0.00000 0.02827 0.02827 2.65374 R3 2.62533 0.01260 0.00000 0.02840 0.02840 2.65373 R4 2.03007 0.00928 0.00000 0.02473 0.02473 2.05480 R5 2.03335 0.00914 0.00000 0.02413 0.02413 2.05749 R6 3.81818 0.00273 0.00000 -0.04514 -0.04514 3.77304 R7 2.03334 0.00914 0.00000 0.02415 0.02415 2.05748 R8 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R9 3.81821 0.00281 0.00000 -0.04523 -0.04523 3.77298 R10 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 R11 2.62533 0.01260 0.00000 0.02840 0.02840 2.65373 R12 2.62547 0.01260 0.00000 0.02827 0.02827 2.65374 R13 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R14 2.03334 0.00914 0.00000 0.02415 0.02415 2.05748 R15 2.03335 0.00914 0.00000 0.02413 0.02413 2.05749 R16 2.03007 0.00928 0.00000 0.02473 0.02473 2.05480 A1 2.06260 -0.00024 0.00000 -0.00618 -0.00655 2.05604 A2 2.06257 -0.00023 0.00000 -0.00615 -0.00653 2.05604 A3 2.10361 0.00014 0.00000 -0.00474 -0.00538 2.09823 A4 2.07486 -0.00030 0.00000 -0.01067 -0.01119 2.06367 A5 2.07700 0.00003 0.00000 -0.00689 -0.00759 2.06941 A6 1.77767 0.00060 0.00000 0.02118 0.02118 1.79884 A7 1.98630 -0.00040 0.00000 -0.01466 -0.01519 1.97111 A8 1.68354 -0.00029 0.00000 0.01137 0.01150 1.69504 A9 1.75518 0.00086 0.00000 0.02439 0.02437 1.77955 A10 2.07715 0.00002 0.00000 -0.00700 -0.00772 2.06943 A11 2.07516 -0.00032 0.00000 -0.01096 -0.01150 2.06366 A12 1.77760 0.00059 0.00000 0.02122 0.02122 1.79882 A13 1.98649 -0.00041 0.00000 -0.01480 -0.01537 1.97112 A14 1.75472 0.00089 0.00000 0.02482 0.02480 1.77952 A15 1.68289 -0.00026 0.00000 0.01202 0.01216 1.69505 A16 2.06257 -0.00023 0.00000 -0.00615 -0.00653 2.05604 A17 2.06260 -0.00024 0.00000 -0.00618 -0.00655 2.05604 A18 2.10361 0.00014 0.00000 -0.00474 -0.00539 2.09823 A19 1.77761 0.00059 0.00000 0.02121 0.02121 1.79882 A20 1.68287 -0.00026 0.00000 0.01205 0.01218 1.69505 A21 1.75474 0.00089 0.00000 0.02480 0.02478 1.77953 A22 2.07517 -0.00032 0.00000 -0.01096 -0.01150 2.06366 A23 2.07714 0.00003 0.00000 -0.00700 -0.00771 2.06943 A24 1.98649 -0.00041 0.00000 -0.01480 -0.01537 1.97112 A25 1.77767 0.00060 0.00000 0.02117 0.02117 1.79885 A26 1.75520 0.00086 0.00000 0.02437 0.02435 1.77955 A27 1.68352 -0.00029 0.00000 0.01139 0.01152 1.69504 A28 2.07699 0.00003 0.00000 -0.00688 -0.00758 2.06941 A29 2.07486 -0.00030 0.00000 -0.01067 -0.01119 2.06367 A30 1.98630 -0.00040 0.00000 -0.01466 -0.01519 1.97111 D1 -2.87034 0.00008 0.00000 0.00758 0.00741 -2.86293 D2 -0.31526 -0.00130 0.00000 -0.05621 -0.05600 -0.37126 D3 1.59242 0.00016 0.00000 -0.01540 -0.01537 1.57705 D4 0.62585 0.00114 0.00000 0.06245 0.06220 0.68806 D5 -3.10225 -0.00023 0.00000 -0.00135 -0.00121 -3.10346 D6 -1.19458 0.00123 0.00000 0.03946 0.03943 -1.15515 D7 0.31485 0.00131 0.00000 0.05666 0.05645 0.37130 D8 2.87117 -0.00011 0.00000 -0.00834 -0.00816 2.86301 D9 -1.59229 -0.00017 0.00000 0.01535 0.01532 -1.57697 D10 3.10185 0.00024 0.00000 0.00179 0.00165 3.10350 D11 -0.62501 -0.00118 0.00000 -0.06321 -0.06296 -0.68798 D12 1.19471 -0.00124 0.00000 -0.03952 -0.03948 1.15523 D13 0.95879 -0.00063 0.00000 -0.01181 -0.01208 0.94672 D14 3.10372 -0.00007 0.00000 -0.00264 -0.00267 3.10105 D15 -1.15935 -0.00038 0.00000 -0.00965 -0.00981 -1.16916 D16 -1.15935 -0.00038 0.00000 -0.00965 -0.00982 -1.16916 D17 0.98558 0.00019 0.00000 -0.00049 -0.00041 0.98517 D18 3.00569 -0.00012 0.00000 -0.00750 -0.00755 2.99814 D19 3.10372 -0.00007 0.00000 -0.00264 -0.00267 3.10105 D20 -1.03454 0.00050 0.00000 0.00652 0.00673 -1.02780 D21 0.98558 0.00019 0.00000 -0.00049 -0.00041 0.98517 D22 -0.95915 0.00064 0.00000 0.01199 0.01226 -0.94688 D23 1.15909 0.00037 0.00000 0.00973 0.00989 1.16899 D24 -3.10405 0.00007 0.00000 0.00281 0.00283 -3.10122 D25 -3.10405 0.00007 0.00000 0.00281 0.00283 -3.10121 D26 -0.98581 -0.00019 0.00000 0.00055 0.00046 -0.98534 D27 1.03423 -0.00049 0.00000 -0.00638 -0.00659 1.02764 D28 1.15909 0.00037 0.00000 0.00973 0.00990 1.16899 D29 -3.00585 0.00011 0.00000 0.00747 0.00753 -2.99832 D30 -0.98581 -0.00019 0.00000 0.00055 0.00047 -0.98534 D31 -1.59234 -0.00017 0.00000 0.01539 0.01536 -1.57699 D32 2.87114 -0.00011 0.00000 -0.00832 -0.00814 2.86300 D33 0.31483 0.00131 0.00000 0.05668 0.05646 0.37129 D34 1.19468 -0.00124 0.00000 -0.03950 -0.03946 1.15522 D35 -0.62502 -0.00118 0.00000 -0.06321 -0.06296 -0.68798 D36 3.10185 0.00024 0.00000 0.00179 0.00164 3.10350 D37 1.59247 0.00016 0.00000 -0.01544 -0.01541 1.57706 D38 -0.31523 -0.00130 0.00000 -0.05623 -0.05602 -0.37125 D39 -2.87030 0.00008 0.00000 0.00756 0.00739 -2.86292 D40 -1.19455 0.00123 0.00000 0.03944 0.03940 -1.15515 D41 -3.10225 -0.00023 0.00000 -0.00134 -0.00121 -3.10346 D42 0.62586 0.00115 0.00000 0.06244 0.06220 0.68806 Item Value Threshold Converged? Maximum Force 0.012599 0.000450 NO RMS Force 0.004210 0.000300 NO Maximum Displacement 0.036442 0.001800 NO RMS Displacement 0.016003 0.001200 NO Predicted change in Energy=-2.369222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429997 -0.000023 0.274383 2 1 0 -1.818017 -0.000056 1.292616 3 1 0 -0.827566 1.294823 -1.325569 4 1 0 -1.316029 2.145060 0.200540 5 6 0 -0.966511 1.217499 -0.249904 6 6 0 -0.966490 -1.217499 -0.249975 7 1 0 -1.316010 -2.145101 0.200377 8 1 0 -0.827472 -1.294723 -1.325635 9 6 0 1.429999 -0.000038 -0.274381 10 1 0 1.818031 -0.000075 -1.292609 11 1 0 0.827457 -1.294735 1.325633 12 1 0 1.315990 -2.145115 -0.200379 13 6 0 0.966478 -1.217510 0.249974 14 6 0 0.966525 1.217490 0.249903 15 1 0 1.316053 2.145046 -0.200542 16 1 0 0.827578 1.294818 1.325568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 H 2.144620 3.084250 0.000000 4 H 2.149377 2.458891 1.813976 0.000000 5 C 1.404299 2.141698 1.087355 1.088775 0.000000 6 C 1.404293 2.141694 2.736415 3.410564 2.434999 7 H 2.149379 2.458905 3.794755 4.290161 3.410570 8 H 2.144608 3.084246 2.589546 3.794734 2.736383 9 C 2.912167 3.606257 2.806824 3.516768 2.688170 10 H 3.606265 4.461416 2.945680 4.080861 3.213004 11 H 2.806689 2.945474 4.058791 4.206252 3.465828 12 H 3.516712 4.080724 4.206430 5.049144 4.064411 13 C 2.688115 3.212897 3.465941 4.064376 3.148904 14 C 2.688169 3.212995 2.388902 2.464320 1.996606 15 H 3.516769 4.080855 2.565866 2.662465 2.464322 16 H 2.806821 2.945667 3.125384 2.565862 2.388900 6 7 8 9 10 6 C 0.000000 7 H 1.088773 0.000000 8 H 1.087351 1.813980 0.000000 9 C 2.688116 3.516711 2.806692 0.000000 10 H 3.212906 4.080730 2.945487 1.089659 0.000000 11 H 2.388881 2.565886 3.125382 2.144608 3.084246 12 H 2.464273 2.662335 2.565891 2.149379 2.458904 13 C 1.996575 2.464272 2.388883 1.404293 2.141694 14 C 3.148904 4.064411 3.465828 1.404299 2.141698 15 H 4.064377 5.049144 4.206251 2.149377 2.458889 16 H 3.465941 4.206431 4.058791 2.144621 3.084249 11 12 13 14 15 11 H 0.000000 12 H 1.813980 0.000000 13 C 1.087351 1.088773 0.000000 14 C 2.736387 3.410571 2.435000 0.000000 15 H 3.794737 4.290161 3.410565 1.088775 0.000000 16 H 2.589553 3.794759 2.736419 1.087355 1.813975 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431493 -0.000018 0.266470 2 1 0 -1.825139 -0.000053 1.282541 3 1 0 -0.820229 1.294831 -1.330126 4 1 0 -1.317129 2.145065 0.193258 5 6 0 -0.965121 1.217506 -0.255246 6 6 0 -0.965088 -1.217492 -0.255316 7 1 0 -1.317088 -2.145096 0.193096 8 1 0 -0.820123 -1.294716 -1.330191 9 6 0 1.431494 -0.000019 -0.266468 10 1 0 1.825151 -0.000055 -1.282535 11 1 0 0.820119 -1.294720 1.330189 12 1 0 1.317087 -2.145097 -0.193098 13 6 0 0.965086 -1.217494 0.255315 14 6 0 0.965121 1.217507 0.255245 15 1 0 1.317131 2.145064 -0.193260 16 1 0 0.820227 1.294833 1.330124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175253 4.0192675 2.4439812 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 230.2068481154 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: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT_REOPT_BLYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002867 -0.000002 Ang= 0.33 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) = -234.556905629 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.001423893 0.000005570 -0.000798123 2 1 0.000123801 -0.000000146 0.000603069 3 1 -0.000134702 0.000152797 -0.000506282 4 1 -0.000281069 0.000419086 0.000026502 5 6 0.001305184 0.000201573 0.000735053 6 6 0.001308068 -0.000204618 0.000736466 7 1 -0.000282616 -0.000419731 0.000026444 8 1 -0.000136200 -0.000154527 -0.000508454 9 6 0.001424169 0.000005536 0.000798139 10 1 -0.000124160 -0.000000143 -0.000603233 11 1 0.000136155 -0.000154504 0.000508475 12 1 0.000282629 -0.000419700 -0.000026420 13 6 -0.001308000 -0.000204408 -0.000736443 14 6 -0.001305062 0.000201419 -0.000735002 15 1 0.000281067 0.000419033 -0.000026489 16 1 0.000134628 0.000152765 0.000506298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424169 RMS 0.000603263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854224 RMS 0.000268093 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 --- -0.03854 0.00489 0.00869 0.01046 0.01195 Eigenvalues --- 0.01538 0.02505 0.02618 0.03856 0.03977 Eigenvalues --- 0.04156 0.04308 0.05332 0.05405 0.05425 Eigenvalues --- 0.05603 0.05681 0.05842 0.06158 0.06825 Eigenvalues --- 0.06980 0.07272 0.08309 0.10888 0.11919 Eigenvalues --- 0.13767 0.14643 0.15258 0.37518 0.37934 Eigenvalues --- 0.37976 0.38165 0.38193 0.38296 0.38312 Eigenvalues --- 0.38516 0.38598 0.38669 0.38938 0.45577 Eigenvalues --- 0.49267 0.51546 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D36 D5 1 0.56647 -0.56602 0.11124 0.11124 0.11118 D41 D7 D33 D2 D38 1 0.11118 0.10804 0.10804 0.10800 0.10800 RFO step: Lambda0=1.819865786D-11 Lambda=-1.31662260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569829 RMS(Int)= 0.00006859 Iteration 2 RMS(Cart)= 0.00004944 RMS(Int)= 0.00004926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R2 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R3 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R4 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R5 2.05749 0.00046 0.00000 0.00203 0.00203 2.05952 R6 3.77304 -0.00027 0.00000 -0.04540 -0.04540 3.72764 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77298 -0.00027 0.00000 -0.04536 -0.04536 3.72762 R10 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R11 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R12 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R13 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R14 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R15 2.05749 0.00046 0.00000 0.00203 0.00203 2.05952 R16 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 A1 2.05604 -0.00006 0.00000 -0.00237 -0.00244 2.05360 A2 2.05604 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A3 2.09823 0.00004 0.00000 -0.00391 -0.00404 2.09418 A4 2.06367 -0.00007 0.00000 -0.00406 -0.00419 2.05948 A5 2.06941 0.00002 0.00000 -0.00447 -0.00455 2.06486 A6 1.79884 0.00008 0.00000 0.00849 0.00852 1.80736 A7 1.97111 -0.00009 0.00000 -0.00639 -0.00648 1.96463 A8 1.69504 0.00005 0.00000 0.00911 0.00912 1.70416 A9 1.77955 0.00009 0.00000 0.00646 0.00646 1.78601 A10 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A11 2.06366 -0.00007 0.00000 -0.00406 -0.00419 2.05947 A12 1.79882 0.00008 0.00000 0.00851 0.00853 1.80736 A13 1.97112 -0.00009 0.00000 -0.00640 -0.00650 1.96463 A14 1.77952 0.00009 0.00000 0.00649 0.00649 1.78601 A15 1.69505 0.00005 0.00000 0.00911 0.00912 1.70417 A16 2.05604 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A17 2.05604 -0.00006 0.00000 -0.00237 -0.00244 2.05360 A18 2.09823 0.00004 0.00000 -0.00391 -0.00405 2.09418 A19 1.79882 0.00008 0.00000 0.00851 0.00853 1.80735 A20 1.69505 0.00005 0.00000 0.00912 0.00913 1.70417 A21 1.77953 0.00009 0.00000 0.00648 0.00649 1.78601 A22 2.06366 -0.00007 0.00000 -0.00406 -0.00419 2.05947 A23 2.06943 0.00002 0.00000 -0.00448 -0.00457 2.06486 A24 1.97112 -0.00009 0.00000 -0.00640 -0.00650 1.96463 A25 1.79885 0.00008 0.00000 0.00849 0.00851 1.80736 A26 1.77955 0.00009 0.00000 0.00646 0.00646 1.78601 A27 1.69504 0.00005 0.00000 0.00911 0.00912 1.70416 A28 2.06941 0.00002 0.00000 -0.00447 -0.00455 2.06486 A29 2.06367 -0.00007 0.00000 -0.00406 -0.00419 2.05948 A30 1.97111 -0.00009 0.00000 -0.00638 -0.00648 1.96463 D1 -2.86293 0.00002 0.00000 0.00595 0.00593 -2.85700 D2 -0.37126 -0.00025 0.00000 -0.02030 -0.02027 -0.39153 D3 1.57705 -0.00007 0.00000 -0.00868 -0.00868 1.56837 D4 0.68806 0.00027 0.00000 0.02965 0.02961 0.71766 D5 -3.10346 0.00001 0.00000 0.00340 0.00341 -3.10005 D6 -1.15515 0.00019 0.00000 0.01502 0.01500 -1.14015 D7 0.37130 0.00025 0.00000 0.02028 0.02025 0.39155 D8 2.86301 -0.00002 0.00000 -0.00603 -0.00600 2.85701 D9 -1.57697 0.00007 0.00000 0.00862 0.00862 -1.56835 D10 3.10350 -0.00001 0.00000 -0.00341 -0.00343 3.10007 D11 -0.68798 -0.00027 0.00000 -0.02973 -0.02968 -0.71765 D12 1.15523 -0.00019 0.00000 -0.01507 -0.01506 1.14017 D13 0.94672 -0.00012 0.00000 -0.00325 -0.00327 0.94345 D14 3.10105 -0.00003 0.00000 -0.00203 -0.00203 3.09902 D15 -1.16916 -0.00008 0.00000 -0.00452 -0.00454 -1.17370 D16 -1.16916 -0.00008 0.00000 -0.00452 -0.00454 -1.17370 D17 0.98517 0.00001 0.00000 -0.00330 -0.00330 0.98187 D18 2.99814 -0.00005 0.00000 -0.00578 -0.00581 2.99233 D19 3.10105 -0.00003 0.00000 -0.00203 -0.00203 3.09902 D20 -1.02780 0.00006 0.00000 -0.00081 -0.00080 -1.02860 D21 0.98517 0.00001 0.00000 -0.00330 -0.00330 0.98186 D22 -0.94688 0.00012 0.00000 0.00338 0.00340 -0.94349 D23 1.16899 0.00008 0.00000 0.00465 0.00468 1.17366 D24 -3.10122 0.00003 0.00000 0.00216 0.00216 -3.09906 D25 -3.10121 0.00003 0.00000 0.00216 0.00216 -3.09906 D26 -0.98534 -0.00001 0.00000 0.00343 0.00344 -0.98190 D27 1.02764 -0.00006 0.00000 0.00094 0.00092 1.02856 D28 1.16899 0.00008 0.00000 0.00465 0.00468 1.17366 D29 -2.99832 0.00005 0.00000 0.00593 0.00596 -2.99237 D30 -0.98534 -0.00001 0.00000 0.00343 0.00344 -0.98190 D31 -1.57699 0.00007 0.00000 0.00864 0.00863 -1.56835 D32 2.86300 -0.00002 0.00000 -0.00602 -0.00599 2.85701 D33 0.37129 0.00025 0.00000 0.02029 0.02025 0.39155 D34 1.15522 -0.00019 0.00000 -0.01507 -0.01506 1.14017 D35 -0.68798 -0.00027 0.00000 -0.02972 -0.02968 -0.71765 D36 3.10350 -0.00001 0.00000 -0.00341 -0.00343 3.10007 D37 1.57706 -0.00007 0.00000 -0.00869 -0.00869 1.56837 D38 -0.37125 -0.00025 0.00000 -0.02031 -0.02027 -0.39152 D39 -2.86292 0.00002 0.00000 0.00595 0.00592 -2.85700 D40 -1.15515 0.00019 0.00000 0.01501 0.01500 -1.14015 D41 -3.10346 0.00001 0.00000 0.00339 0.00341 -3.10005 D42 0.68806 0.00027 0.00000 0.02965 0.02960 0.71766 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022126 0.001800 NO RMS Displacement 0.005691 0.001200 NO Predicted change in Energy=-6.664694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429803 -0.000005 0.271860 2 1 0 -1.814259 -0.000011 1.292445 3 1 0 -0.825271 1.298820 -1.325002 4 1 0 -1.311383 2.145353 0.201501 5 6 0 -0.954802 1.218376 -0.247202 6 6 0 -0.954805 -1.218384 -0.247218 7 1 0 -1.311403 -2.145365 0.201461 8 1 0 -0.825269 -1.298805 -1.325019 9 6 0 1.429806 -0.000020 -0.271860 10 1 0 1.814263 -0.000030 -1.292444 11 1 0 0.825258 -1.298814 1.325019 12 1 0 1.311384 -2.145379 -0.201462 13 6 0 0.954795 -1.218394 0.247218 14 6 0 0.954817 1.218366 0.247202 15 1 0 1.311407 2.145340 -0.201502 16 1 0 0.825287 1.298812 1.325002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 H 2.145314 3.084815 0.000000 4 H 2.149776 2.458786 1.811942 0.000000 5 C 1.406948 2.143279 1.088532 1.089849 0.000000 6 C 1.406951 2.143281 2.741297 3.412217 2.436760 7 H 2.149778 2.458791 3.798529 4.290719 3.412216 8 H 2.145313 3.084815 2.597625 3.798526 2.741290 9 C 2.910841 3.601528 2.807394 3.512949 2.677957 10 H 3.601529 4.455089 2.941973 4.074825 3.200744 11 H 2.807374 2.941938 4.061349 4.205926 3.460743 12 H 3.512943 4.074801 4.205964 5.044964 4.056173 13 C 2.677944 3.200720 3.460762 4.056161 3.135101 14 C 2.677957 3.200743 2.376344 2.448889 1.972583 15 H 3.512949 4.074824 2.558172 2.653571 2.448889 16 H 2.807395 2.941972 3.121996 2.558172 2.376344 6 7 8 9 10 6 C 0.000000 7 H 1.089849 0.000000 8 H 1.088532 1.811942 0.000000 9 C 2.677944 3.512943 2.807374 0.000000 10 H 3.200721 4.074801 2.941939 1.090596 0.000000 11 H 2.376346 2.558193 3.122009 2.145313 3.084815 12 H 2.448882 2.653556 2.558193 2.149778 2.458791 13 C 1.972571 2.448882 2.376346 1.406951 2.143281 14 C 3.135101 4.056173 3.460742 1.406948 2.143279 15 H 4.056161 5.044964 4.205925 2.149776 2.458786 16 H 3.460762 4.205965 4.061349 2.145314 3.084815 11 12 13 14 15 11 H 0.000000 12 H 1.811942 0.000000 13 C 1.088532 1.089849 0.000000 14 C 2.741291 3.412216 2.436760 0.000000 15 H 3.798527 4.290718 3.412217 1.089849 0.000000 16 H 2.597626 3.798530 2.741298 1.088532 1.811942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431799 -0.000004 0.261151 2 1 0 -1.823883 -0.000012 1.278830 3 1 0 -0.815339 1.298824 -1.331142 4 1 0 -1.312868 2.145355 0.191680 5 6 0 -0.952934 1.218380 -0.254342 6 6 0 -0.952922 -1.218380 -0.254358 7 1 0 -1.312864 -2.145363 0.191640 8 1 0 -0.815322 -1.298800 -1.331159 9 6 0 1.431799 -0.000002 -0.261151 10 1 0 1.823884 -0.000010 -1.278829 11 1 0 0.815324 -1.298800 1.331159 12 1 0 1.312866 -2.145362 -0.191641 13 6 0 0.952923 -1.218379 0.254357 14 6 0 0.952932 1.218381 0.254342 15 1 0 1.312865 2.145357 -0.191681 16 1 0 0.815338 1.298826 1.331142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155507 4.0608375 2.4562895 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 230.5409601571 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: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT_REOPT_BLYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001249 -0.000001 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) = -234.556981110 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000188262 0.000000133 0.000057544 2 1 0.000060187 -0.000000029 -0.000032814 3 1 -0.000030571 0.000027660 0.000018398 4 1 0.000004429 -0.000019359 -0.000028878 5 6 0.000192305 0.000158312 0.000018100 6 6 0.000193950 -0.000158071 0.000018781 7 1 0.000004523 0.000019319 -0.000028684 8 1 -0.000030518 -0.000027969 0.000018517 9 6 0.000188441 0.000000141 -0.000057520 10 1 -0.000060249 -0.000000029 0.000032751 11 1 0.000030496 -0.000027955 -0.000018530 12 1 -0.000004494 0.000019318 0.000028688 13 6 -0.000194024 -0.000158096 -0.000018753 14 6 -0.000192373 0.000158343 -0.000018070 15 1 -0.000004394 -0.000019359 0.000028881 16 1 0.000030554 0.000027643 -0.000018413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194024 RMS 0.000085486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170043 RMS 0.000043228 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 --- -0.03853 0.00489 0.00778 0.01000 0.01194 Eigenvalues --- 0.01536 0.02505 0.02618 0.03854 0.03975 Eigenvalues --- 0.04154 0.04305 0.05331 0.05403 0.05426 Eigenvalues --- 0.05600 0.05679 0.05841 0.06159 0.06821 Eigenvalues --- 0.06977 0.07270 0.08311 0.10879 0.11897 Eigenvalues --- 0.13753 0.14634 0.15246 0.37514 0.37934 Eigenvalues --- 0.37976 0.38165 0.38193 0.38296 0.38312 Eigenvalues --- 0.38520 0.38598 0.38669 0.38937 0.45574 Eigenvalues --- 0.49266 0.51418 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D36 D5 1 0.56674 -0.56646 0.11055 0.11054 0.11050 D41 D7 D33 D2 D38 1 0.11049 0.10723 0.10723 0.10712 0.10712 RFO step: Lambda0=2.970988386D-11 Lambda=-3.93421872D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131961 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R5 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R6 3.72764 -0.00010 0.00000 -0.00952 -0.00952 3.71812 R7 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72762 -0.00010 0.00000 -0.00949 -0.00949 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R14 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R15 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A2 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A3 2.09418 0.00003 0.00000 -0.00061 -0.00062 2.09357 A4 2.05948 -0.00001 0.00000 -0.00060 -0.00061 2.05887 A5 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A6 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A7 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A8 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A9 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A10 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A11 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A12 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A13 1.96463 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70417 0.00002 0.00000 0.00189 0.00189 1.70606 A16 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A17 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A18 2.09418 0.00003 0.00000 -0.00061 -0.00062 2.09357 A19 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A20 1.70417 0.00002 0.00000 0.00189 0.00189 1.70606 A21 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A22 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A23 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A24 1.96463 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A25 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A26 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A27 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A29 2.05948 -0.00001 0.00000 -0.00060 -0.00061 2.05887 A30 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 D1 -2.85700 0.00000 0.00000 0.00139 0.00139 -2.85561 D2 -0.39153 -0.00002 0.00000 -0.00328 -0.00328 -0.39481 D3 1.56837 -0.00002 0.00000 -0.00152 -0.00152 1.56685 D4 0.71766 0.00002 0.00000 0.00540 0.00540 0.72306 D5 -3.10005 0.00000 0.00000 0.00073 0.00073 -3.09932 D6 -1.14015 0.00000 0.00000 0.00249 0.00249 -1.13766 D7 0.39155 0.00002 0.00000 0.00326 0.00326 0.39481 D8 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D9 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56685 D10 3.10007 0.00000 0.00000 -0.00075 -0.00075 3.09932 D11 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D12 1.14017 0.00000 0.00000 -0.00250 -0.00250 1.13766 D13 0.94345 -0.00003 0.00000 -0.00061 -0.00061 0.94284 D14 3.09902 -0.00001 0.00000 -0.00062 -0.00062 3.09840 D15 -1.17370 -0.00002 0.00000 -0.00108 -0.00108 -1.17478 D16 -1.17370 -0.00002 0.00000 -0.00108 -0.00108 -1.17478 D17 0.98187 0.00000 0.00000 -0.00109 -0.00109 0.98077 D18 2.99233 -0.00002 0.00000 -0.00155 -0.00155 2.99078 D19 3.09902 -0.00001 0.00000 -0.00062 -0.00062 3.09840 D20 -1.02860 0.00001 0.00000 -0.00064 -0.00064 -1.02923 D21 0.98186 0.00000 0.00000 -0.00109 -0.00109 0.98077 D22 -0.94349 0.00003 0.00000 0.00065 0.00065 -0.94284 D23 1.17366 0.00002 0.00000 0.00112 0.00112 1.17478 D24 -3.09906 0.00001 0.00000 0.00066 0.00066 -3.09840 D25 -3.09906 0.00001 0.00000 0.00066 0.00066 -3.09840 D26 -0.98190 0.00000 0.00000 0.00113 0.00113 -0.98077 D27 1.02856 -0.00001 0.00000 0.00067 0.00067 1.02923 D28 1.17366 0.00002 0.00000 0.00112 0.00112 1.17478 D29 -2.99237 0.00002 0.00000 0.00159 0.00159 -2.99078 D30 -0.98190 0.00001 0.00000 0.00113 0.00113 -0.98077 D31 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56685 D32 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D33 0.39155 0.00002 0.00000 0.00327 0.00326 0.39481 D34 1.14017 0.00000 0.00000 -0.00250 -0.00250 1.13766 D35 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D36 3.10007 0.00000 0.00000 -0.00075 -0.00075 3.09932 D37 1.56837 -0.00002 0.00000 -0.00153 -0.00153 1.56685 D38 -0.39152 -0.00002 0.00000 -0.00329 -0.00329 -0.39481 D39 -2.85700 0.00000 0.00000 0.00139 0.00139 -2.85561 D40 -1.14015 0.00000 0.00000 0.00249 0.00249 -1.13766 D41 -3.10005 0.00000 0.00000 0.00073 0.00073 -3.09932 D42 0.71766 0.00002 0.00000 0.00540 0.00540 0.72306 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004698 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.967063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429308 -0.000001 0.271372 2 1 0 -1.813141 0.000000 1.292130 3 1 0 -0.824638 1.299892 -1.324777 4 1 0 -1.310094 2.145263 0.201790 5 6 0 -0.952317 1.218631 -0.246757 6 6 0 -0.952329 -1.218639 -0.246757 7 1 0 -1.310116 -2.145267 0.201789 8 1 0 -0.824650 -1.299901 -1.324778 9 6 0 1.429311 -0.000016 -0.271372 10 1 0 1.813144 -0.000018 -1.292129 11 1 0 0.824640 -1.299909 1.324778 12 1 0 1.310096 -2.145281 -0.201789 13 6 0 0.952319 -1.218649 0.246757 14 6 0 0.952332 1.218622 0.246757 15 1 0 1.310118 2.145250 -0.201790 16 1 0 0.824654 1.299883 1.324777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 2.145469 3.084649 0.000000 4 H 2.149701 2.458465 1.811277 0.000000 5 C 1.407496 2.143421 1.088592 1.089883 0.000000 6 C 1.407496 2.143421 2.742522 3.412481 2.437270 7 H 2.149701 2.458465 3.799370 4.290531 3.412481 8 H 2.145470 3.084649 2.599792 3.799371 2.742523 9 C 2.909686 3.599727 2.807082 3.511473 2.675417 10 H 3.599727 4.452902 2.940871 4.072915 3.197762 11 H 2.807081 2.940870 4.061923 4.205639 3.459818 12 H 3.511473 4.072915 4.205640 5.043514 4.054188 13 C 2.675417 3.197762 3.459818 4.054188 3.132336 14 C 2.675417 3.197762 2.373593 2.445251 1.967547 15 H 3.511473 4.072915 2.555957 2.651110 2.445251 16 H 2.807082 2.940871 3.120945 2.555957 2.373593 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675417 3.511473 2.807081 0.000000 10 H 3.197762 4.072915 2.940870 1.090539 0.000000 11 H 2.373593 2.555957 3.120945 2.145470 3.084649 12 H 2.445252 2.651110 2.555957 2.149701 2.458465 13 C 1.967547 2.445252 2.373593 1.407496 2.143421 14 C 3.132336 4.054188 3.459818 1.407496 2.143421 15 H 4.054188 5.043514 4.205639 2.149701 2.458465 16 H 3.459818 4.205640 4.061923 2.145470 3.084649 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 1.088592 1.089883 0.000000 14 C 2.742523 3.412481 2.437270 0.000000 15 H 3.799371 4.290530 3.412481 1.089883 0.000000 16 H 2.599793 3.799370 2.742523 1.088592 1.811277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431389 0.000000 0.260182 2 1 0 -1.823196 0.000000 1.277905 3 1 0 -0.814256 1.299896 -1.331188 4 1 0 -1.311644 2.145265 0.191534 5 6 0 -0.950364 1.218635 -0.254200 6 6 0 -0.950365 -1.218635 -0.254200 7 1 0 -1.311645 -2.145265 0.191533 8 1 0 -0.814256 -1.299896 -1.331188 9 6 0 1.431389 0.000000 -0.260182 10 1 0 1.823196 0.000000 -1.277905 11 1 0 0.814256 -1.299896 1.331188 12 1 0 1.311644 -2.145265 -0.191533 13 6 0 0.950364 -1.218635 0.254200 14 6 0 0.950365 1.218635 0.254200 15 1 0 1.311645 2.145265 -0.191534 16 1 0 0.814257 1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147748 4.0709038 2.4592513 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 230.6276073551 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: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT_REOPT_BLYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000231 0.000000 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 -0.000016302 -0.000000295 0.000034793 2 1 0.000005169 -0.000000001 -0.000007320 3 1 -0.000004161 -0.000000381 0.000007377 4 1 0.000002272 -0.000005972 0.000001078 5 6 0.000001750 0.000025216 -0.000014386 6 6 0.000001774 -0.000025003 -0.000014284 7 1 0.000002278 0.000006022 0.000001055 8 1 -0.000004227 0.000000414 0.000007455 9 6 0.000016077 -0.000000296 -0.000034781 10 1 -0.000005194 -0.000000002 0.000007387 11 1 0.000004202 0.000000399 -0.000007452 12 1 -0.000002296 0.000006026 -0.000001030 13 6 -0.000001605 -0.000024844 0.000014216 14 6 -0.000001589 0.000025060 0.000014315 15 1 -0.000002287 -0.000005976 -0.000001052 16 1 0.000004138 -0.000000367 -0.000007372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034793 RMS 0.000011991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022575 RMS 0.000005459 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 --- -0.03853 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02505 0.02618 0.03853 0.03975 Eigenvalues --- 0.04153 0.04305 0.05331 0.05402 0.05424 Eigenvalues --- 0.05599 0.05678 0.05841 0.06155 0.06820 Eigenvalues --- 0.06976 0.07270 0.08302 0.10877 0.11893 Eigenvalues --- 0.13750 0.14632 0.15243 0.37514 0.37934 Eigenvalues --- 0.37960 0.38165 0.38193 0.38295 0.38312 Eigenvalues --- 0.38511 0.38598 0.38669 0.38937 0.45573 Eigenvalues --- 0.49266 0.51431 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D36 D5 1 -0.56680 0.56652 -0.11042 -0.11041 -0.11037 D41 D7 D33 D2 D38 1 -0.11036 -0.10708 -0.10708 -0.10698 -0.10697 RFO step: Lambda0=2.289834988D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002397 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 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A9 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A21 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A22 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A23 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D2 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D3 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D4 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D5 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D6 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D7 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D8 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D9 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D10 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D11 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D12 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D13 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D14 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D15 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D16 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D17 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D18 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D19 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D20 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D21 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D22 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D23 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D24 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D25 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D26 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D27 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D28 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D29 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99079 D30 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D31 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D33 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D34 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D35 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D36 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D37 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D38 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D39 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D40 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D41 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D42 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.399680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,13) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9525 -DE/DX = 0.0 ! ! A4 A(1,5,3) 117.9645 -DE/DX = 0.0 ! ! A5 A(1,5,4) 118.2537 -DE/DX = 0.0 ! ! A6 A(1,5,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(3,5,4) 112.4945 -DE/DX = 0.0 ! ! A8 A(3,5,14) 97.7501 -DE/DX = 0.0 ! ! A9 A(4,5,14) 102.3892 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(1,6,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,13) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,13) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,13) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(13,9,14) 119.9525 -DE/DX = 0.0 ! ! A19 A(6,13,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,13,11) 97.7501 -DE/DX = 0.0 ! ! A21 A(6,13,12) 102.3893 -DE/DX = 0.0 ! ! A22 A(9,13,11) 117.9646 -DE/DX = 0.0 ! ! A23 A(9,13,12) 118.2537 -DE/DX = 0.0 ! ! A24 A(11,13,12) 112.4945 -DE/DX = 0.0 ! ! A25 A(5,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(5,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -163.6146 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -22.6209 -DE/DX = 0.0 ! ! D3 D(2,1,5,14) 89.7737 -DE/DX = 0.0 ! ! D4 D(6,1,5,3) 41.4285 -DE/DX = 0.0 ! ! D5 D(6,1,5,4) -177.5779 -DE/DX = 0.0 ! ! D6 D(6,1,5,14) -65.1832 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6209 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.6146 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -89.7737 -DE/DX = 0.0 ! ! D10 D(5,1,6,7) 177.5779 -DE/DX = 0.0 ! ! D11 D(5,1,6,8) -41.4284 -DE/DX = 0.0 ! ! D12 D(5,1,6,13) 65.1833 -DE/DX = 0.0 ! ! D13 D(1,5,14,9) 54.0209 -DE/DX = 0.0 ! ! D14 D(1,5,14,15) 177.5251 -DE/DX = 0.0 ! ! D15 D(1,5,14,16) -67.3101 -DE/DX = 0.0 ! ! D16 D(3,5,14,9) -67.3101 -DE/DX = 0.0 ! ! D17 D(3,5,14,15) 56.1941 -DE/DX = 0.0 ! ! D18 D(3,5,14,16) 171.3589 -DE/DX = 0.0 ! ! D19 D(4,5,14,9) 177.5251 -DE/DX = 0.0 ! ! D20 D(4,5,14,15) -58.9706 -DE/DX = 0.0 ! ! D21 D(4,5,14,16) 56.1941 -DE/DX = 0.0 ! ! D22 D(1,6,13,9) -54.021 -DE/DX = 0.0 ! ! D23 D(1,6,13,11) 67.31 -DE/DX = 0.0 ! ! D24 D(1,6,13,12) -177.5252 -DE/DX = 0.0 ! ! D25 D(7,6,13,9) -177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,13,11) -56.1942 -DE/DX = 0.0 ! ! D27 D(7,6,13,12) 58.9706 -DE/DX = 0.0 ! ! D28 D(8,6,13,9) 67.31 -DE/DX = 0.0 ! ! D29 D(8,6,13,11) -171.3589 -DE/DX = 0.0 ! ! D30 D(8,6,13,12) -56.1942 -DE/DX = 0.0 ! ! D31 D(10,9,13,6) -89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,13,11) 163.6146 -DE/DX = 0.0 ! ! D33 D(10,9,13,12) 22.6209 -DE/DX = 0.0 ! ! D34 D(14,9,13,6) 65.1832 -DE/DX = 0.0 ! ! D35 D(14,9,13,11) -41.4285 -DE/DX = 0.0 ! ! D36 D(14,9,13,12) 177.5779 -DE/DX = 0.0 ! ! D37 D(10,9,14,5) 89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6209 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.6146 -DE/DX = 0.0 ! ! D40 D(13,9,14,5) -65.1832 -DE/DX = 0.0 ! ! D41 D(13,9,14,15) -177.5779 -DE/DX = 0.0 ! ! D42 D(13,9,14,16) 41.4285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429308 -0.000001 0.271372 2 1 0 -1.813141 0.000000 1.292130 3 1 0 -0.824638 1.299892 -1.324777 4 1 0 -1.310094 2.145263 0.201790 5 6 0 -0.952317 1.218631 -0.246757 6 6 0 -0.952329 -1.218639 -0.246757 7 1 0 -1.310116 -2.145267 0.201789 8 1 0 -0.824650 -1.299901 -1.324778 9 6 0 1.429311 -0.000016 -0.271372 10 1 0 1.813144 -0.000018 -1.292129 11 1 0 0.824640 -1.299909 1.324778 12 1 0 1.310096 -2.145281 -0.201789 13 6 0 0.952319 -1.218649 0.246757 14 6 0 0.952332 1.218622 0.246757 15 1 0 1.310118 2.145250 -0.201790 16 1 0 0.824654 1.299883 1.324777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 2.145469 3.084649 0.000000 4 H 2.149701 2.458465 1.811277 0.000000 5 C 1.407496 2.143421 1.088592 1.089883 0.000000 6 C 1.407496 2.143421 2.742522 3.412481 2.437270 7 H 2.149701 2.458465 3.799370 4.290531 3.412481 8 H 2.145470 3.084649 2.599792 3.799371 2.742523 9 C 2.909686 3.599727 2.807082 3.511473 2.675417 10 H 3.599727 4.452902 2.940871 4.072915 3.197762 11 H 2.807081 2.940870 4.061923 4.205639 3.459818 12 H 3.511473 4.072915 4.205640 5.043514 4.054188 13 C 2.675417 3.197762 3.459818 4.054188 3.132336 14 C 2.675417 3.197762 2.373593 2.445251 1.967547 15 H 3.511473 4.072915 2.555957 2.651110 2.445251 16 H 2.807082 2.940871 3.120945 2.555957 2.373593 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675417 3.511473 2.807081 0.000000 10 H 3.197762 4.072915 2.940870 1.090539 0.000000 11 H 2.373593 2.555957 3.120945 2.145470 3.084649 12 H 2.445252 2.651110 2.555957 2.149701 2.458465 13 C 1.967547 2.445252 2.373593 1.407496 2.143421 14 C 3.132336 4.054188 3.459818 1.407496 2.143421 15 H 4.054188 5.043514 4.205639 2.149701 2.458465 16 H 3.459818 4.205640 4.061923 2.145470 3.084649 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 1.088592 1.089883 0.000000 14 C 2.742523 3.412481 2.437270 0.000000 15 H 3.799371 4.290530 3.412481 1.089883 0.000000 16 H 2.599793 3.799370 2.742523 1.088592 1.811277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431389 0.000000 0.260182 2 1 0 -1.823196 0.000000 1.277905 3 1 0 -0.814256 1.299896 -1.331188 4 1 0 -1.311644 2.145265 0.191534 5 6 0 -0.950364 1.218635 -0.254200 6 6 0 -0.950365 -1.218635 -0.254200 7 1 0 -1.311645 -2.145265 0.191533 8 1 0 -0.814256 -1.299896 -1.331188 9 6 0 1.431389 0.000000 -0.260182 10 1 0 1.823196 0.000000 -1.277905 11 1 0 0.814256 -1.299896 1.331188 12 1 0 1.311644 -2.145265 -0.191533 13 6 0 0.950364 -1.218635 0.254200 14 6 0 0.950365 1.218635 0.254200 15 1 0 1.311645 2.145265 -0.191534 16 1 0 0.814257 1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147748 4.0709038 2.4592513 ********************************************************************** 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 0.31675 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 1.24482 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 4.831592 0.377856 -0.033089 -0.028095 0.552866 0.552866 2 H 0.377856 0.616932 0.005619 -0.007270 -0.053272 -0.053272 3 H -0.033089 0.005619 0.575623 -0.041723 0.375396 -0.008052 4 H -0.028095 -0.007270 -0.041723 0.577363 0.359563 0.005478 5 C 0.552866 -0.053272 0.375396 0.359563 5.092113 -0.047609 6 C 0.552866 -0.053272 -0.008052 0.005478 -0.047609 5.092113 7 H -0.028095 -0.007270 -0.000122 -0.000204 0.005478 0.359563 8 H -0.033089 0.005619 0.004809 -0.000122 -0.008052 0.375396 9 C -0.055274 -0.000547 -0.007663 0.002172 -0.040062 -0.040062 10 H -0.000547 0.000027 0.001524 -0.000048 -0.001121 -0.001121 11 H -0.007663 0.001524 0.000066 -0.000044 -0.000150 -0.023416 12 H 0.002172 -0.000048 -0.000044 -0.000002 0.000565 -0.009392 13 C -0.040062 -0.001121 -0.000150 0.000565 -0.021657 0.148781 14 C -0.040062 -0.001121 -0.023416 -0.009392 0.148781 -0.021657 15 H 0.002172 -0.000048 -0.002091 -0.000788 -0.009392 0.000565 16 H -0.007663 0.001524 0.002412 -0.002091 -0.023416 -0.000150 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.007663 0.002172 2 H -0.007270 0.005619 -0.000547 0.000027 0.001524 -0.000048 3 H -0.000122 0.004809 -0.007663 0.001524 0.000066 -0.000044 4 H -0.000204 -0.000122 0.002172 -0.000048 -0.000044 -0.000002 5 C 0.005478 -0.008052 -0.040062 -0.001121 -0.000150 0.000565 6 C 0.359563 0.375396 -0.040062 -0.001121 -0.023416 -0.009392 7 H 0.577363 -0.041723 0.002172 -0.000048 -0.002091 -0.000788 8 H -0.041723 0.575623 -0.007663 0.001524 0.002412 -0.002091 9 C 0.002172 -0.007663 4.831590 0.377856 -0.033089 -0.028095 10 H -0.000048 0.001524 0.377856 0.616932 0.005619 -0.007270 11 H -0.002091 0.002412 -0.033089 0.005619 0.575623 -0.041723 12 H -0.000788 -0.002091 -0.028095 -0.007270 -0.041723 0.577363 13 C -0.009392 -0.023416 0.552866 -0.053272 0.375396 0.359563 14 C 0.000565 -0.000150 0.552866 -0.053272 -0.008052 0.005478 15 H -0.000002 -0.000044 -0.028095 -0.007270 -0.000122 -0.000204 16 H -0.000044 0.000066 -0.033089 0.005619 0.004809 -0.000122 13 14 15 16 1 C -0.040062 -0.040062 0.002172 -0.007663 2 H -0.001121 -0.001121 -0.000048 0.001524 3 H -0.000150 -0.023416 -0.002091 0.002412 4 H 0.000565 -0.009392 -0.000788 -0.002091 5 C -0.021657 0.148781 -0.009392 -0.023416 6 C 0.148781 -0.021657 0.000565 -0.000150 7 H -0.009392 0.000565 -0.000002 -0.000044 8 H -0.023416 -0.000150 -0.000044 0.000066 9 C 0.552866 0.552866 -0.028095 -0.033089 10 H -0.053272 -0.053272 -0.007270 0.005619 11 H 0.375396 -0.008052 -0.000122 0.004809 12 H 0.359563 0.005478 -0.000204 -0.000122 13 C 5.092113 -0.047609 0.005478 -0.008052 14 C -0.047609 5.092113 0.359563 0.375396 15 H 0.005478 0.359563 0.577363 -0.041723 16 H -0.008052 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 H 0.150901 4 H 0.144637 5 C -0.330029 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.045883 10 H 0.114868 11 H 0.150900 12 H 0.144637 13 C -0.330029 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 5 C -0.034492 6 C -0.034492 9 C 0.068984 13 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0631 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= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 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= -386.0150 YYYY= -319.8187 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4070 XXZZ= -73.1125 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276073551D+02 E-N=-1.003390362647D+03 KE= 2.321956833146D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FTS|RB3LYP|6-31G(d)|C6H10|KR411|25-Oc t-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,-1.4293082305,-0.0000012224,0.27137168 61|H,-1.8131412473,0.0000004771,1.2921295006|H,-0.8246378174,1.2998918 833,-1.3247770837|H,-1.3100935337,2.1452632195,0.2017895904|C,-0.95231 65187,1.2186313408,-0.2467568458|C,-0.9523290004,-1.2186389537,-0.2467 573771|H,-1.3101157254,-2.1452673172,0.2017887145|H,-0.8246503038,-1.2 999006091,-1.3247776401|C,1.4293109061,-0.0000159163,-0.2713716244|H,1 .8131440044,-0.0000181142,-1.2921294235|H,0.8246395183,-1.2999092062,1 .3247775817|H,1.3100962501,-2.1452807568,-0.2017888735|C,0.9523189929, -1.2186487806,0.2467573182|C,0.9523315898,1.2186215666,0.246756873|H,1 .3101181653,2.1452497328,-0.2017896165|H,0.8246537504,1.2998834501,1.3 2477711||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=8.800e -009|RMSF=1.199e-005|Dipole=0.0000028,-0.0000006,-0.0000005|Quadrupole =-3.2153896,1.9222798,1.2931097,0.0000263,-1.2068696,0.0000062|PG=C01 [X(C6H10)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 14:04:36 2013. 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: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT_REOPT_BLYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4293082305,-0.0000012224,0.2713716861 H,0,-1.8131412473,0.0000004771,1.2921295006 H,0,-0.8246378174,1.2998918833,-1.3247770837 H,0,-1.3100935337,2.1452632195,0.2017895904 C,0,-0.9523165187,1.2186313408,-0.2467568458 C,0,-0.9523290004,-1.2186389537,-0.2467573771 H,0,-1.3101157254,-2.1452673172,0.2017887145 H,0,-0.8246503038,-1.2999006091,-1.3247776401 C,0,1.4293109061,-0.0000159163,-0.2713716244 H,0,1.8131440044,-0.0000181142,-1.2921294235 H,0,0.8246395183,-1.2999092062,1.3247775817 H,0,1.3100962501,-2.1452807568,-0.2017888735 C,0,0.9523189929,-1.2186487806,0.2467573182 C,0,0.9523315898,1.2186215666,0.246756873 H,0,1.3101181653,2.1452497328,-0.2017896165 H,0,0.8246537504,1.2998834501,1.32477711 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,13) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.9525 calculate D2E/DX2 analytically ! ! A4 A(1,5,3) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(1,5,4) 118.2537 calculate D2E/DX2 analytically ! ! A6 A(1,5,14) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(3,5,4) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(3,5,14) 97.7501 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 102.3892 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9646 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(10,9,13) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A18 A(13,9,14) 119.9525 calculate D2E/DX2 analytically ! ! A19 A(6,13,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(6,13,11) 97.7501 calculate D2E/DX2 analytically ! ! A21 A(6,13,12) 102.3893 calculate D2E/DX2 analytically ! ! A22 A(9,13,11) 117.9646 calculate D2E/DX2 analytically ! ! A23 A(9,13,12) 118.2537 calculate D2E/DX2 analytically ! ! A24 A(11,13,12) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(5,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) -163.6146 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) -22.6209 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,14) 89.7737 calculate D2E/DX2 analytically ! ! D4 D(6,1,5,3) 41.4285 calculate D2E/DX2 analytically ! ! D5 D(6,1,5,4) -177.5779 calculate D2E/DX2 analytically ! ! D6 D(6,1,5,14) -65.1832 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 22.6209 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 163.6146 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -89.7737 calculate D2E/DX2 analytically ! ! D10 D(5,1,6,7) 177.5779 calculate D2E/DX2 analytically ! ! D11 D(5,1,6,8) -41.4284 calculate D2E/DX2 analytically ! ! D12 D(5,1,6,13) 65.1833 calculate D2E/DX2 analytically ! ! D13 D(1,5,14,9) 54.0209 calculate D2E/DX2 analytically ! ! D14 D(1,5,14,15) 177.5251 calculate D2E/DX2 analytically ! ! D15 D(1,5,14,16) -67.3101 calculate D2E/DX2 analytically ! ! D16 D(3,5,14,9) -67.3101 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,15) 56.1941 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,16) 171.3589 calculate D2E/DX2 analytically ! ! D19 D(4,5,14,9) 177.5251 calculate D2E/DX2 analytically ! ! D20 D(4,5,14,15) -58.9706 calculate D2E/DX2 analytically ! ! D21 D(4,5,14,16) 56.1941 calculate D2E/DX2 analytically ! ! D22 D(1,6,13,9) -54.021 calculate D2E/DX2 analytically ! ! D23 D(1,6,13,11) 67.31 calculate D2E/DX2 analytically ! ! D24 D(1,6,13,12) -177.5252 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,9) -177.5252 calculate D2E/DX2 analytically ! ! D26 D(7,6,13,11) -56.1942 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,12) 58.9706 calculate D2E/DX2 analytically ! ! D28 D(8,6,13,9) 67.31 calculate D2E/DX2 analytically ! ! D29 D(8,6,13,11) -171.3589 calculate D2E/DX2 analytically ! ! D30 D(8,6,13,12) -56.1942 calculate D2E/DX2 analytically ! ! D31 D(10,9,13,6) -89.7737 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,11) 163.6146 calculate D2E/DX2 analytically ! ! D33 D(10,9,13,12) 22.6209 calculate D2E/DX2 analytically ! ! D34 D(14,9,13,6) 65.1832 calculate D2E/DX2 analytically ! ! D35 D(14,9,13,11) -41.4285 calculate D2E/DX2 analytically ! ! D36 D(14,9,13,12) 177.5779 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,5) 89.7737 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -22.6209 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -163.6146 calculate D2E/DX2 analytically ! ! D40 D(13,9,14,5) -65.1832 calculate D2E/DX2 analytically ! ! D41 D(13,9,14,15) -177.5779 calculate D2E/DX2 analytically ! ! D42 D(13,9,14,16) 41.4285 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429308 -0.000001 0.271372 2 1 0 -1.813141 0.000000 1.292130 3 1 0 -0.824638 1.299892 -1.324777 4 1 0 -1.310094 2.145263 0.201790 5 6 0 -0.952317 1.218631 -0.246757 6 6 0 -0.952329 -1.218639 -0.246757 7 1 0 -1.310116 -2.145267 0.201789 8 1 0 -0.824650 -1.299901 -1.324778 9 6 0 1.429311 -0.000016 -0.271372 10 1 0 1.813144 -0.000018 -1.292129 11 1 0 0.824640 -1.299909 1.324778 12 1 0 1.310096 -2.145281 -0.201789 13 6 0 0.952319 -1.218649 0.246757 14 6 0 0.952332 1.218622 0.246757 15 1 0 1.310118 2.145250 -0.201790 16 1 0 0.824654 1.299883 1.324777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 2.145469 3.084649 0.000000 4 H 2.149701 2.458465 1.811277 0.000000 5 C 1.407496 2.143421 1.088592 1.089883 0.000000 6 C 1.407496 2.143421 2.742522 3.412481 2.437270 7 H 2.149701 2.458465 3.799370 4.290531 3.412481 8 H 2.145470 3.084649 2.599792 3.799371 2.742523 9 C 2.909686 3.599727 2.807082 3.511473 2.675417 10 H 3.599727 4.452902 2.940871 4.072915 3.197762 11 H 2.807081 2.940870 4.061923 4.205639 3.459818 12 H 3.511473 4.072915 4.205640 5.043514 4.054188 13 C 2.675417 3.197762 3.459818 4.054188 3.132336 14 C 2.675417 3.197762 2.373593 2.445251 1.967547 15 H 3.511473 4.072915 2.555957 2.651110 2.445251 16 H 2.807082 2.940871 3.120945 2.555957 2.373593 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675417 3.511473 2.807081 0.000000 10 H 3.197762 4.072915 2.940870 1.090539 0.000000 11 H 2.373593 2.555957 3.120945 2.145470 3.084649 12 H 2.445252 2.651110 2.555957 2.149701 2.458465 13 C 1.967547 2.445252 2.373593 1.407496 2.143421 14 C 3.132336 4.054188 3.459818 1.407496 2.143421 15 H 4.054188 5.043514 4.205639 2.149701 2.458465 16 H 3.459818 4.205640 4.061923 2.145470 3.084649 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 1.088592 1.089883 0.000000 14 C 2.742523 3.412481 2.437270 0.000000 15 H 3.799371 4.290530 3.412481 1.089883 0.000000 16 H 2.599793 3.799370 2.742523 1.088592 1.811277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431389 0.000000 0.260182 2 1 0 -1.823196 0.000000 1.277905 3 1 0 -0.814256 1.299896 -1.331188 4 1 0 -1.311644 2.145265 0.191534 5 6 0 -0.950364 1.218635 -0.254200 6 6 0 -0.950364 -1.218635 -0.254200 7 1 0 -1.311645 -2.145265 0.191533 8 1 0 -0.814256 -1.299896 -1.331188 9 6 0 1.431389 0.000000 -0.260182 10 1 0 1.823196 0.000000 -1.277905 11 1 0 0.814256 -1.299896 1.331188 12 1 0 1.311644 -2.145265 -0.191533 13 6 0 0.950364 -1.218635 0.254200 14 6 0 0.950365 1.218635 0.254200 15 1 0 1.311644 2.145265 -0.191534 16 1 0 0.814257 1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147748 4.0709038 2.4592513 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 230.6276073551 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: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT_REOPT_BLYP.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. 21 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= 1.55D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 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 0.31675 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 1.24482 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 4.831591 0.377856 -0.033089 -0.028095 0.552866 0.552866 2 H 0.377856 0.616932 0.005619 -0.007270 -0.053272 -0.053272 3 H -0.033089 0.005619 0.575623 -0.041723 0.375396 -0.008052 4 H -0.028095 -0.007270 -0.041723 0.577363 0.359563 0.005478 5 C 0.552866 -0.053272 0.375396 0.359563 5.092113 -0.047609 6 C 0.552866 -0.053272 -0.008052 0.005478 -0.047609 5.092113 7 H -0.028095 -0.007270 -0.000122 -0.000204 0.005478 0.359563 8 H -0.033089 0.005619 0.004809 -0.000122 -0.008052 0.375396 9 C -0.055274 -0.000547 -0.007663 0.002172 -0.040062 -0.040062 10 H -0.000547 0.000027 0.001524 -0.000048 -0.001121 -0.001121 11 H -0.007663 0.001524 0.000066 -0.000044 -0.000150 -0.023416 12 H 0.002172 -0.000048 -0.000044 -0.000002 0.000565 -0.009392 13 C -0.040062 -0.001121 -0.000150 0.000565 -0.021657 0.148781 14 C -0.040062 -0.001121 -0.023416 -0.009392 0.148781 -0.021657 15 H 0.002172 -0.000048 -0.002091 -0.000788 -0.009392 0.000565 16 H -0.007663 0.001524 0.002412 -0.002091 -0.023416 -0.000150 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.007663 0.002172 2 H -0.007270 0.005619 -0.000547 0.000027 0.001524 -0.000048 3 H -0.000122 0.004809 -0.007663 0.001524 0.000066 -0.000044 4 H -0.000204 -0.000122 0.002172 -0.000048 -0.000044 -0.000002 5 C 0.005478 -0.008052 -0.040062 -0.001121 -0.000150 0.000565 6 C 0.359563 0.375396 -0.040062 -0.001121 -0.023416 -0.009392 7 H 0.577363 -0.041723 0.002172 -0.000048 -0.002091 -0.000788 8 H -0.041723 0.575623 -0.007663 0.001524 0.002412 -0.002091 9 C 0.002172 -0.007663 4.831591 0.377856 -0.033089 -0.028095 10 H -0.000048 0.001524 0.377856 0.616932 0.005619 -0.007270 11 H -0.002091 0.002412 -0.033089 0.005619 0.575623 -0.041723 12 H -0.000788 -0.002091 -0.028095 -0.007270 -0.041723 0.577363 13 C -0.009392 -0.023416 0.552866 -0.053272 0.375396 0.359563 14 C 0.000565 -0.000150 0.552866 -0.053272 -0.008052 0.005478 15 H -0.000002 -0.000044 -0.028095 -0.007270 -0.000122 -0.000204 16 H -0.000044 0.000066 -0.033089 0.005619 0.004809 -0.000122 13 14 15 16 1 C -0.040062 -0.040062 0.002172 -0.007663 2 H -0.001121 -0.001121 -0.000048 0.001524 3 H -0.000150 -0.023416 -0.002091 0.002412 4 H 0.000565 -0.009392 -0.000788 -0.002091 5 C -0.021657 0.148781 -0.009392 -0.023416 6 C 0.148781 -0.021657 0.000565 -0.000150 7 H -0.009392 0.000565 -0.000002 -0.000044 8 H -0.023416 -0.000150 -0.000044 0.000066 9 C 0.552866 0.552866 -0.028095 -0.033089 10 H -0.053272 -0.053272 -0.007270 0.005619 11 H 0.375396 -0.008052 -0.000122 0.004809 12 H 0.359563 0.005478 -0.000204 -0.000122 13 C 5.092113 -0.047609 0.005478 -0.008052 14 C -0.047609 5.092113 0.359563 0.375396 15 H 0.005478 0.359563 0.577363 -0.041723 16 H -0.008052 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 H 0.150901 4 H 0.144637 5 C -0.330029 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.045884 10 H 0.114868 11 H 0.150901 12 H 0.144637 13 C -0.330029 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 5 C -0.034492 6 C -0.034492 9 C 0.068984 13 C -0.034492 14 C -0.034492 APT charges: 1 1 C -0.199718 2 H 0.009248 3 H -0.029318 4 H -0.001758 5 C 0.126311 6 C 0.126311 7 H -0.001758 8 H -0.029318 9 C -0.199718 10 H 0.009248 11 H -0.029318 12 H -0.001758 13 C 0.126311 14 C 0.126311 15 H -0.001758 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 5 C 0.095235 6 C 0.095235 9 C -0.190470 13 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0631 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= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 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= -386.0150 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4070 XXZZ= -73.1125 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276073551D+02 E-N=-1.003390363066D+03 KE= 2.321956834501D+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 --- -565.5418 -0.0007 -0.0004 0.0004 21.9461 27.2859 Low frequencies --- 39.7420 194.5195 267.9545 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403438 1.9449212 0.4004778 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 -- -565.5418 194.5195 267.9215 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9744 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 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 12 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 13 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6187 387.7264 439.3749 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 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9940 518.3566 780.3120 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 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4942 828.5330 882.7143 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3931 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 4 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 5 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 6 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 11 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 12 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 14 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 15 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 16 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5678 988.7874 990.0044 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 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 3 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 4 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 5 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 6 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 7 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 8 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 9 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 11 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 12 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 13 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 14 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1473 1036.7440 1053.3961 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 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 4 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 5 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 7 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 8 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 12 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 13 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0492 1127.1712 1127.5228 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 4 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 5 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 6 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 7 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 8 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 9 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 12 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 13 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 15 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 16 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8309 1260.0148 1271.6597 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 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 4 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 5 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 13 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1178 1301.6504 1439.5458 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 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 4 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 5 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 13 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5584 1549.5201 1550.5119 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 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 4 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 13 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0686 1609.5387 3127.8597 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 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 4 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 5 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 6 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 7 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 8 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 12 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 13 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.9003 3132.0624 3132.6035 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.3026 52.7669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 4 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 5 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 6 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 8 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 11 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 12 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 13 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 14 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3143.6699 3144.9472 3196.3844 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 4 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 12 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.7017 3200.5139 3202.7414 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 4 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 5 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 8 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 12 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 13 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 16 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74113 443.32691 733.85797 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): 4.51477 4.07090 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (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) 700.67 745.80 1122.69 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 1.848 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 -119.858382 Total V=0 0.193278D+14 13.286182 30.592564 Vib (Bot) 0.234134D-64 -64.630535 -148.817307 Vib (Bot) 1 0.102719D+01 0.011649 0.026824 Vib (Bot) 2 0.722098D+00 -0.141404 -0.325594 Vib (Bot) 3 0.482823D+00 -0.316212 -0.728105 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768328 Vib (Bot) 5 0.393644D+00 -0.404897 -0.932309 Vib (Bot) 6 0.341360D+00 -0.466787 -1.074817 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512248D+01 0.709481 1.633640 Vib (V=0) 1 0.164242D+01 0.215483 0.496168 Vib (V=0) 2 0.137831D+01 0.139346 0.320857 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127831 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 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 -0.000016209 -0.000000272 0.000034783 2 1 0.000005175 -0.000000005 -0.000007343 3 1 -0.000004153 -0.000000377 0.000007378 4 1 0.000002281 -0.000005984 0.000001065 5 6 0.000001688 0.000025154 -0.000014356 6 6 0.000001709 -0.000024946 -0.000014252 7 1 0.000002283 0.000006022 0.000001046 8 1 -0.000004216 0.000000407 0.000007449 9 6 0.000016165 -0.000000265 -0.000034778 10 1 -0.000005180 -0.000000006 0.000007353 11 1 0.000004210 0.000000404 -0.000007449 12 1 -0.000002288 0.000006019 -0.000001040 13 6 -0.000001673 -0.000024922 0.000014241 14 6 -0.000001657 0.000025128 0.000014341 15 1 -0.000002283 -0.000005982 -0.000001058 16 1 0.000004148 -0.000000375 -0.000007377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034783 RMS 0.000011991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022503 RMS 0.000005459 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: R9 R6 R11 R3 R12 1 0.56421 -0.56421 -0.11339 -0.11339 0.11339 R2 D10 D5 D36 D41 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002415 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 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A9 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A18 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A21 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A22 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A23 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D4 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D5 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D6 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D7 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D8 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D9 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D10 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D11 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D12 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D13 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D14 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D15 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D16 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D17 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D18 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D19 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D20 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D21 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D22 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D23 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D24 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D25 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D26 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D27 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D28 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D29 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D30 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D31 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D33 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D34 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D35 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D36 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D37 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D38 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D39 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D40 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D41 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D42 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.725600D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,13) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9525 -DE/DX = 0.0 ! ! A4 A(1,5,3) 117.9645 -DE/DX = 0.0 ! ! A5 A(1,5,4) 118.2537 -DE/DX = 0.0 ! ! A6 A(1,5,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(3,5,4) 112.4945 -DE/DX = 0.0 ! ! A8 A(3,5,14) 97.7501 -DE/DX = 0.0 ! ! A9 A(4,5,14) 102.3892 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(1,6,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,13) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,13) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,13) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(13,9,14) 119.9525 -DE/DX = 0.0 ! ! A19 A(6,13,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,13,11) 97.7501 -DE/DX = 0.0 ! ! A21 A(6,13,12) 102.3893 -DE/DX = 0.0 ! ! A22 A(9,13,11) 117.9646 -DE/DX = 0.0 ! ! A23 A(9,13,12) 118.2537 -DE/DX = 0.0 ! ! A24 A(11,13,12) 112.4945 -DE/DX = 0.0 ! ! A25 A(5,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(5,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -163.6146 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -22.6209 -DE/DX = 0.0 ! ! D3 D(2,1,5,14) 89.7737 -DE/DX = 0.0 ! ! D4 D(6,1,5,3) 41.4285 -DE/DX = 0.0 ! ! D5 D(6,1,5,4) -177.5779 -DE/DX = 0.0 ! ! D6 D(6,1,5,14) -65.1832 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6209 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.6146 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -89.7737 -DE/DX = 0.0 ! ! D10 D(5,1,6,7) 177.5779 -DE/DX = 0.0 ! ! D11 D(5,1,6,8) -41.4284 -DE/DX = 0.0 ! ! D12 D(5,1,6,13) 65.1833 -DE/DX = 0.0 ! ! D13 D(1,5,14,9) 54.0209 -DE/DX = 0.0 ! ! D14 D(1,5,14,15) 177.5251 -DE/DX = 0.0 ! ! D15 D(1,5,14,16) -67.3101 -DE/DX = 0.0 ! ! D16 D(3,5,14,9) -67.3101 -DE/DX = 0.0 ! ! D17 D(3,5,14,15) 56.1941 -DE/DX = 0.0 ! ! D18 D(3,5,14,16) 171.3589 -DE/DX = 0.0 ! ! D19 D(4,5,14,9) 177.5251 -DE/DX = 0.0 ! ! D20 D(4,5,14,15) -58.9706 -DE/DX = 0.0 ! ! D21 D(4,5,14,16) 56.1941 -DE/DX = 0.0 ! ! D22 D(1,6,13,9) -54.021 -DE/DX = 0.0 ! ! D23 D(1,6,13,11) 67.31 -DE/DX = 0.0 ! ! D24 D(1,6,13,12) -177.5252 -DE/DX = 0.0 ! ! D25 D(7,6,13,9) -177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,13,11) -56.1942 -DE/DX = 0.0 ! ! D27 D(7,6,13,12) 58.9706 -DE/DX = 0.0 ! ! D28 D(8,6,13,9) 67.31 -DE/DX = 0.0 ! ! D29 D(8,6,13,11) -171.3589 -DE/DX = 0.0 ! ! D30 D(8,6,13,12) -56.1942 -DE/DX = 0.0 ! ! D31 D(10,9,13,6) -89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,13,11) 163.6146 -DE/DX = 0.0 ! ! D33 D(10,9,13,12) 22.6209 -DE/DX = 0.0 ! ! D34 D(14,9,13,6) 65.1832 -DE/DX = 0.0 ! ! D35 D(14,9,13,11) -41.4285 -DE/DX = 0.0 ! ! D36 D(14,9,13,12) 177.5779 -DE/DX = 0.0 ! ! D37 D(10,9,14,5) 89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6209 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.6146 -DE/DX = 0.0 ! ! D40 D(13,9,14,5) -65.1832 -DE/DX = 0.0 ! ! D41 D(13,9,14,15) -177.5779 -DE/DX = 0.0 ! ! 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.00000038,0.00000738|||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 4 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 14:09:33 2013.