Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1220. 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 05-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3 LYPOPTCHAIR1.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity genchk --------------------------------------------------------------- 1/5=1,10=4,14=-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=-5,116=1,140=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=4,14=-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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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; -------------- B3LYPOPTCHAIR1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97714 1.20604 0.25672 H 0.82314 1.27809 1.31743 H 1.3011 2.12551 -0.1987 C 1.4124 -0.00028 -0.27763 H 1.8043 -0.00034 -1.27957 C 0.97663 -1.20635 0.25676 H 1.30013 -2.1261 -0.19841 H 0.82257 -1.27806 1.31748 C -0.97711 -1.20598 -0.2568 H -0.82316 -1.27766 -1.31754 H -1.30083 -2.12563 0.19839 C -1.41235 0.00021 0.27772 H -1.80411 0.00029 1.27971 C -0.97674 1.20632 -0.25675 H -1.30038 2.12593 0.1986 H -0.82268 1.27823 -1.31746 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 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(6,9) 2.0201 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.814 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8761 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4484 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0026 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5732 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8512 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1882 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5018 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1925 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0152 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8649 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8535 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8137 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5669 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4498 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4548 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5606 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8498 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8163 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8647 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0157 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1958 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4975 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1902 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8503 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5714 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4465 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0033 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8774 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8147 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4785 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8353 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0767 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7628 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2347 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4514 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3804 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5167 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 172.2671 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.869 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -59.2339 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5165 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9716 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.8687 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -66.3809 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 177.7671 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -35.8291 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4567 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 18.0818 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 164.4855 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2286 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.3608 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8872 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9808 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.5486 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 59.2033 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -177.8903 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -172.298 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.546 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 66.3604 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2205 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4682 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4901 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8212 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.08 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7687 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4644 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7732 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.82 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2255 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0834 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4902 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977138 1.206039 0.256721 2 1 0 0.823141 1.278088 1.317428 3 1 0 1.301096 2.125505 -0.198701 4 6 0 1.412404 -0.000277 -0.277634 5 1 0 1.804301 -0.000343 -1.279570 6 6 0 0.976634 -1.206353 0.256764 7 1 0 1.300130 -2.126099 -0.198412 8 1 0 0.822569 -1.278056 1.317483 9 6 0 -0.977105 -1.205980 -0.256802 10 1 0 -0.823158 -1.277660 -1.317537 11 1 0 -1.300834 -2.125632 0.198385 12 6 0 -1.412351 0.000207 0.277715 13 1 0 -1.804105 0.000293 1.279706 14 6 0 -0.976735 1.206321 -0.256752 15 1 0 -1.300375 2.125934 0.198600 16 1 0 -0.822680 1.278231 -1.317461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.076000 1.801445 0.000000 4 C 1.389313 2.127362 2.130157 0.000000 5 H 2.121261 3.056380 2.437360 1.075853 0.000000 6 C 2.412392 2.705737 3.378461 1.389279 2.121277 7 H 3.378552 3.756831 4.251604 2.130258 2.437607 8 H 2.705519 2.556144 3.756598 2.127210 3.056310 9 C 3.146523 3.448141 4.036381 2.676548 3.199349 10 H 3.447915 4.023082 4.164827 2.776840 2.921733 11 H 4.036408 4.165193 4.999988 3.479280 4.042656 12 C 2.676589 2.776942 3.479462 2.878829 3.573792 13 H 3.199318 2.921747 4.042832 3.573687 4.423854 14 C 2.020216 2.392226 2.456987 2.676621 3.199431 15 H 2.456960 2.545572 2.631634 3.479474 4.042902 16 H 2.392197 3.106665 2.545569 2.776945 2.921852 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074245 1.801438 0.000000 9 C 2.020110 2.456792 2.392153 0.000000 10 H 2.392229 2.545710 3.106726 1.074242 0.000000 11 H 2.456693 2.631057 2.545507 1.075990 1.801458 12 C 2.676467 3.479285 2.776678 1.389257 2.127186 13 H 3.199205 4.042604 2.921476 2.121292 3.056320 14 C 3.146481 4.036402 3.447875 2.412301 2.705367 15 H 4.036371 5.000003 4.164846 3.378394 3.756442 16 H 3.448024 4.165100 4.022981 2.705577 2.555891 11 12 13 14 15 11 H 0.000000 12 C 2.130240 0.000000 13 H 2.437641 1.075852 0.000000 14 C 3.378476 1.389290 2.121261 0.000000 15 H 4.251566 2.130144 2.437393 1.076000 0.000000 16 H 3.756688 2.127356 3.056403 1.074247 1.801453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977138 -1.206039 0.256721 2 1 0 -0.823141 -1.278088 1.317428 3 1 0 -1.301096 -2.125505 -0.198701 4 6 0 -1.412404 0.000277 -0.277634 5 1 0 -1.804301 0.000343 -1.279570 6 6 0 -0.976634 1.206353 0.256764 7 1 0 -1.300131 2.126099 -0.198412 8 1 0 -0.822569 1.278056 1.317483 9 6 0 0.977105 1.205980 -0.256802 10 1 0 0.823158 1.277660 -1.317537 11 1 0 1.300833 2.125632 0.198385 12 6 0 1.412351 -0.000207 0.277715 13 1 0 1.804105 -0.000292 1.279706 14 6 0 0.976735 -1.206321 -0.256752 15 1 0 1.300375 -2.125934 0.198600 16 1 0 0.822680 -1.278231 -1.317461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906645 4.0344564 2.4719341 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 231.7667495019 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) = -234.554469135 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.93D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-14 5.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18063 -10.18063 -10.16427 Alpha occ. eigenvalues -- -10.16427 -0.80948 -0.75410 -0.69868 -0.63357 Alpha occ. eigenvalues -- -0.55682 -0.54559 -0.47459 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40535 -0.37428 -0.36280 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33793 -0.25149 -0.19859 Alpha virt. eigenvalues -- 0.00313 0.05048 0.11105 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14417 0.15286 0.15850 0.19326 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22948 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36209 0.36528 0.50415 0.50717 0.51347 Alpha virt. eigenvalues -- 0.52545 0.57458 0.57527 0.60770 0.63209 Alpha virt. eigenvalues -- 0.63414 0.65706 0.67289 0.73338 0.75332 Alpha virt. eigenvalues -- 0.80034 0.81747 0.82564 0.85336 0.87108 Alpha virt. eigenvalues -- 0.87620 0.88491 0.91304 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96030 0.97169 0.99106 1.07664 1.17188 Alpha virt. eigenvalues -- 1.18934 1.22740 1.23595 1.38007 1.39784 Alpha virt. eigenvalues -- 1.41922 1.54303 1.56250 1.56317 1.73331 Alpha virt. eigenvalues -- 1.74440 1.74766 1.79723 1.81805 1.90165 Alpha virt. eigenvalues -- 1.99371 2.02588 2.04839 2.07420 2.08758 Alpha virt. eigenvalues -- 2.10252 2.24511 2.27061 2.27312 2.27773 Alpha virt. eigenvalues -- 2.30190 2.31000 2.33054 2.50890 2.54256 Alpha virt. eigenvalues -- 2.60308 2.60517 2.77895 2.81347 2.86794 Alpha virt. eigenvalues -- 2.89752 4.17402 4.27035 4.28241 4.41861 Alpha virt. eigenvalues -- 4.42273 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088302 0.377043 0.362197 0.566669 -0.054910 -0.046242 2 H 0.377043 0.571807 -0.042445 -0.033448 0.005998 -0.009271 3 H 0.362197 -0.042445 0.574636 -0.028271 -0.007559 0.005824 4 C 0.566669 -0.033448 -0.028271 4.786465 0.379950 0.566682 5 H -0.054910 0.005998 -0.007559 0.379950 0.617826 -0.054916 6 C -0.046242 -0.009271 0.005824 0.566682 -0.054916 5.088289 7 H 0.005824 -0.000096 -0.000231 -0.028264 -0.007556 0.362199 8 H -0.009274 0.005322 -0.000096 -0.033458 0.005999 0.377041 9 C -0.023399 -0.000205 0.000595 -0.038350 -0.001123 0.137394 10 H -0.000205 0.000080 -0.000044 -0.006985 0.001551 -0.020638 11 H 0.000595 -0.000044 -0.000002 0.001939 -0.000045 -0.008716 12 C -0.038347 -0.006986 0.001940 -0.052493 -0.000375 -0.038355 13 H -0.001122 0.001551 -0.000045 -0.000375 0.000027 -0.001123 14 C 0.137381 -0.020640 -0.008704 -0.038345 -0.001122 -0.023399 15 H -0.008707 -0.002028 -0.000774 0.001939 -0.000045 0.000595 16 H -0.020639 0.002260 -0.002028 -0.006983 0.001551 -0.000205 7 8 9 10 11 12 1 C 0.005824 -0.009274 -0.023399 -0.000205 0.000595 -0.038347 2 H -0.000096 0.005322 -0.000205 0.000080 -0.000044 -0.006986 3 H -0.000231 -0.000096 0.000595 -0.000044 -0.000002 0.001940 4 C -0.028264 -0.033458 -0.038350 -0.006985 0.001939 -0.052493 5 H -0.007556 0.005999 -0.001123 0.001551 -0.000045 -0.000375 6 C 0.362199 0.377041 0.137394 -0.020638 -0.008716 -0.038355 7 H 0.574622 -0.042444 -0.008712 -0.002027 -0.000775 0.001940 8 H -0.042444 0.571828 -0.020645 0.002260 -0.002028 -0.006988 9 C -0.008712 -0.020645 5.088278 0.377042 0.362201 0.566685 10 H -0.002027 0.002260 0.377042 0.571810 -0.042441 -0.033457 11 H -0.000775 -0.002028 0.362201 -0.042441 0.574619 -0.028267 12 C 0.001940 -0.006988 0.566685 -0.033457 -0.028267 4.786444 13 H -0.000045 0.001552 -0.054914 0.005999 -0.007555 0.379952 14 C 0.000595 -0.000205 -0.046241 -0.009278 0.005825 0.566676 15 H -0.000002 -0.000044 0.005825 -0.000096 -0.000231 -0.028271 16 H -0.000044 0.000080 -0.009274 0.005323 -0.000096 -0.033449 13 14 15 16 1 C -0.001122 0.137381 -0.008707 -0.020639 2 H 0.001551 -0.020640 -0.002028 0.002260 3 H -0.000045 -0.008704 -0.000774 -0.002028 4 C -0.000375 -0.038345 0.001939 -0.006983 5 H 0.000027 -0.001122 -0.000045 0.001551 6 C -0.001123 -0.023399 0.000595 -0.000205 7 H -0.000045 0.000595 -0.000002 -0.000044 8 H 0.001552 -0.000205 -0.000044 0.000080 9 C -0.054914 -0.046241 0.005825 -0.009274 10 H 0.005999 -0.009278 -0.000096 0.005323 11 H -0.007555 0.005825 -0.000231 -0.000096 12 C 0.379952 0.566676 -0.028271 -0.033449 13 H 0.617815 -0.054909 -0.007557 0.005998 14 C -0.054909 5.088286 0.362198 0.377042 15 H -0.007557 0.362198 0.574634 -0.042443 16 H 0.005998 0.377042 -0.042443 0.571802 Mulliken charges: 1 1 C -0.335167 2 H 0.151104 3 H 0.145006 4 C -0.036673 5 H 0.114748 6 C -0.335160 7 H 0.145018 8 H 0.151101 9 C -0.335157 10 H 0.151105 11 H 0.145021 12 C -0.036650 13 H 0.114752 14 C -0.335160 15 H 0.145007 16 H 0.151105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039056 4 C 0.078075 6 C -0.039041 9 C -0.039031 12 C 0.078102 14 C -0.039048 APT charges: 1 1 C -0.870205 2 H 0.367267 3 H 0.496864 4 C -0.409562 5 H 0.421659 6 C -0.870125 7 H 0.496889 8 H 0.367189 9 C -0.870087 10 H 0.367193 11 H 0.496869 12 C -0.409525 13 H 0.421643 14 C -0.870180 15 H 0.496867 16 H 0.367245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006074 4 C 0.012097 6 C -0.006048 9 C -0.006025 12 C 0.012118 14 C -0.006069 Electronic spatial extent (au): = 567.5453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2015 YY= -35.4635 ZZ= -36.1377 XY= 0.0012 XZ= 1.7050 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2673 YY= 2.4707 ZZ= 1.7966 XY= 0.0012 XZ= 1.7050 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0034 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0007 XXZ= -0.0006 XZZ= 0.0007 YZZ= -0.0011 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6513 YYYY= -312.4218 ZZZZ= -90.7563 XXXY= 0.0071 XXXZ= 10.3584 YYYX= 0.0017 YYYZ= -0.0013 ZZZX= 1.5143 ZZZY= -0.0005 XXYY= -110.9219 XXZZ= -72.9624 YYZZ= -69.1457 XXYZ= -0.0008 YYXZ= 3.5237 ZZXY= 0.0006 N-N= 2.317667495019D+02 E-N=-1.005928880914D+03 KE= 2.325128374835D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.984 0.000 120.950 11.617 -0.002 77.544 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 -0.005811857 0.002130775 -0.004204038 2 1 -0.000709859 0.001038967 0.009240005 3 1 0.003742479 0.008015511 -0.002746084 4 6 0.009045325 0.000022396 0.004133240 5 1 0.002576172 -0.000002327 -0.009832324 6 6 -0.005828406 -0.002145911 -0.004178782 7 1 0.003749994 -0.008010975 -0.002751591 8 1 -0.000713262 -0.001049339 0.009242963 9 6 0.005840914 -0.002166168 0.004186546 10 1 0.000712860 -0.001050657 -0.009243852 11 1 -0.003755534 -0.008014301 0.002749065 12 6 -0.009059853 0.000027619 -0.004139534 13 1 -0.002576677 -0.000002031 0.009831065 14 6 0.005820791 0.002152038 0.004207578 15 1 -0.003737337 0.008017730 0.002745125 16 1 0.000704249 0.001036672 -0.009239382 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832324 RMS 0.005245207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012672981 RMS 0.004218773 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 --- -0.03856 0.00490 0.00821 0.00998 0.01194 Eigenvalues --- 0.01536 0.02510 0.02618 0.03858 0.03979 Eigenvalues --- 0.04160 0.04306 0.05333 0.05413 0.05422 Eigenvalues --- 0.05606 0.05684 0.05847 0.06159 0.06832 Eigenvalues --- 0.06984 0.07277 0.08294 0.10894 0.11935 Eigenvalues --- 0.13779 0.14650 0.15279 0.37524 0.37938 Eigenvalues --- 0.38061 0.38167 0.38194 0.38306 0.38313 Eigenvalues --- 0.38599 0.38670 0.38732 0.38940 0.45586 Eigenvalues --- 0.49274 0.51981 Eigenvectors required to have negative eigenvalues: R4 R9 D36 D16 D38 1 0.56467 -0.56459 0.11330 0.11327 0.11325 D4 D35 D41 D19 D3 1 0.11319 0.11039 0.11036 0.11035 0.11032 RFO step: Lambda0=4.856669997D-10 Lambda=-4.49385772D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623795 RMS(Int)= 0.00045622 Iteration 2 RMS(Cart)= 0.00033307 RMS(Int)= 0.00027465 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R2 2.03335 0.00914 0.00000 0.02414 0.02414 2.05748 R3 2.62542 0.01263 0.00000 0.02833 0.02833 2.65375 R4 3.81766 0.00278 0.00000 -0.04471 -0.04471 3.77295 R5 2.03307 0.01010 0.00000 0.02608 0.02608 2.05915 R6 2.62536 0.01266 0.00000 0.02838 0.02838 2.65374 R7 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R8 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R9 3.81746 0.00278 0.00000 -0.04452 -0.04452 3.77294 R10 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R11 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R12 2.62531 0.01267 0.00000 0.02842 0.02842 2.65373 R13 2.03307 0.01010 0.00000 0.02609 0.02609 2.05915 R14 2.62538 0.01264 0.00000 0.02836 0.02836 2.65374 R15 2.03335 0.00914 0.00000 0.02414 0.02414 2.05748 R16 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 A1 1.98643 -0.00041 0.00000 -0.01478 -0.01531 1.97112 A2 2.07478 -0.00032 0.00000 -0.01067 -0.01119 2.06359 A3 1.68334 -0.00028 0.00000 0.01160 0.01173 1.69507 A4 2.07699 0.00004 0.00000 -0.00682 -0.00751 2.06947 A5 1.75533 0.00086 0.00000 0.02426 0.02424 1.77957 A6 1.77764 0.00060 0.00000 0.02119 0.02118 1.79882 A7 2.06277 -0.00024 0.00000 -0.00630 -0.00667 2.05610 A8 2.10315 0.00016 0.00000 -0.00440 -0.00504 2.09811 A9 2.06285 -0.00025 0.00000 -0.00637 -0.00674 2.05610 A10 2.07721 0.00004 0.00000 -0.00700 -0.00769 2.06951 A11 2.07458 -0.00031 0.00000 -0.01050 -0.01102 2.06356 A12 1.77768 0.00059 0.00000 0.02112 0.02111 1.79879 A13 1.98642 -0.00041 0.00000 -0.01477 -0.01531 1.97112 A14 1.75522 0.00087 0.00000 0.02436 0.02434 1.77957 A15 1.68337 -0.00027 0.00000 0.01157 0.01170 1.69507 A16 1.68345 -0.00028 0.00000 0.01150 0.01163 1.69508 A17 1.75511 0.00087 0.00000 0.02446 0.02444 1.77956 A18 1.77761 0.00058 0.00000 0.02118 0.02117 1.79878 A19 1.98647 -0.00041 0.00000 -0.01481 -0.01535 1.97112 A20 2.07458 -0.00031 0.00000 -0.01050 -0.01102 2.06356 A21 2.07722 0.00004 0.00000 -0.00700 -0.00770 2.06951 A22 2.06291 -0.00025 0.00000 -0.00642 -0.00679 2.05611 A23 2.10308 0.00017 0.00000 -0.00434 -0.00498 2.09810 A24 2.06281 -0.00024 0.00000 -0.00633 -0.00670 2.05611 A25 1.77762 0.00059 0.00000 0.02120 0.02119 1.79881 A26 1.75530 0.00086 0.00000 0.02428 0.02426 1.77956 A27 1.68331 -0.00028 0.00000 0.01162 0.01175 1.69506 A28 2.07700 0.00005 0.00000 -0.00682 -0.00752 2.06948 A29 2.07480 -0.00032 0.00000 -0.01069 -0.01122 2.06359 A30 1.98644 -0.00041 0.00000 -0.01479 -0.01532 1.97112 D1 -2.87069 0.00009 0.00000 0.00784 0.00766 -2.86303 D2 0.62544 0.00116 0.00000 0.06273 0.06249 0.68793 D3 -0.31550 -0.00130 0.00000 -0.05609 -0.05589 -0.37138 D4 -3.10255 -0.00022 0.00000 -0.00120 -0.00106 -3.10361 D5 1.59235 0.00016 0.00000 -0.01541 -0.01538 1.57697 D6 -1.19470 0.00123 0.00000 0.03948 0.03944 -1.15526 D7 -1.15856 -0.00039 0.00000 -0.01018 -0.01034 -1.16890 D8 0.98640 0.00019 0.00000 -0.00098 -0.00090 0.98550 D9 3.00663 -0.00013 0.00000 -0.00808 -0.00814 2.99849 D10 3.10440 -0.00008 0.00000 -0.00308 -0.00310 3.10129 D11 -1.03383 0.00050 0.00000 0.00613 0.00634 -1.02749 D12 0.98640 0.00019 0.00000 -0.00098 -0.00090 0.98550 D13 0.95944 -0.00066 0.00000 -0.01227 -0.01254 0.94690 D14 3.10439 -0.00008 0.00000 -0.00307 -0.00309 3.10130 D15 -1.15856 -0.00039 0.00000 -0.01017 -0.01033 -1.16890 D16 3.10262 0.00023 0.00000 0.00119 0.00105 3.10367 D17 -0.62534 -0.00116 0.00000 -0.06274 -0.06250 -0.68784 D18 1.19479 -0.00123 0.00000 -0.03950 -0.03947 1.15533 D19 0.31559 0.00130 0.00000 0.05607 0.05586 0.37145 D20 2.87081 -0.00009 0.00000 -0.00787 -0.00769 2.86312 D21 -1.59224 -0.00016 0.00000 0.01537 0.01534 -1.57690 D22 1.15821 0.00039 0.00000 0.01035 0.01051 1.16872 D23 -3.10472 0.00008 0.00000 0.00323 0.00325 -3.10147 D24 -0.95960 0.00065 0.00000 0.01229 0.01255 -0.94704 D25 -0.98696 -0.00018 0.00000 0.00133 0.00125 -0.98571 D26 1.03329 -0.00049 0.00000 -0.00579 -0.00601 1.02729 D27 -3.10477 0.00008 0.00000 0.00327 0.00330 -3.10147 D28 -3.00717 0.00014 0.00000 0.00842 0.00847 -2.99870 D29 -0.98691 -0.00018 0.00000 0.00129 0.00121 -0.98570 D30 1.15821 0.00039 0.00000 0.01036 0.01052 1.16872 D31 -1.59210 -0.00016 0.00000 0.01528 0.01524 -1.57686 D32 1.19499 -0.00124 0.00000 -0.03966 -0.03963 1.15537 D33 2.87089 -0.00008 0.00000 -0.00791 -0.00774 2.86315 D34 -0.62520 -0.00116 0.00000 -0.06285 -0.06261 -0.68781 D35 0.31556 0.00130 0.00000 0.05613 0.05592 0.37147 D36 3.10265 0.00023 0.00000 0.00119 0.00105 3.10370 D37 -1.19493 0.00124 0.00000 0.03966 0.03962 -1.15530 D38 -3.10273 -0.00022 0.00000 -0.00106 -0.00092 -3.10364 D39 0.62518 0.00117 0.00000 0.06294 0.06270 0.68788 D40 1.59218 0.00017 0.00000 -0.01530 -0.01526 1.57692 D41 -0.31562 -0.00129 0.00000 -0.05601 -0.05580 -0.37142 D42 -2.87090 0.00009 0.00000 0.00799 0.00781 -2.86308 Item Value Threshold Converged? Maximum Force 0.012673 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.036674 0.001800 NO RMS Displacement 0.016097 0.001200 NO Predicted change in Energy=-2.373949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966677 1.217312 0.250010 2 1 0 0.827637 1.294487 1.325672 3 1 0 1.316403 2.144879 -0.200254 4 6 0 1.430007 -0.000256 -0.274320 5 1 0 1.818080 -0.000357 -1.292529 6 6 0 0.966230 -1.217615 0.250084 7 1 0 1.315636 -2.145363 -0.200055 8 1 0 0.827085 -1.294621 1.325745 9 6 0 -0.966657 -1.217273 -0.250089 10 1 0 -0.827557 -1.294314 -1.325752 11 1 0 -1.316381 -2.144901 0.200051 12 6 0 -1.429991 0.000245 0.274333 13 1 0 -1.818023 0.000288 1.292557 14 6 0 -0.966251 1.217637 -0.250031 15 1 0 -1.315648 2.145341 0.200207 16 1 0 -0.827177 1.294731 -1.325694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087353 0.000000 3 H 1.088774 1.813977 0.000000 4 C 1.404303 2.144571 2.149418 0.000000 5 H 2.141736 3.084247 2.459021 1.089656 0.000000 6 C 2.434927 2.736194 3.410542 1.404298 2.141733 7 H 3.410559 3.794544 4.290243 2.149438 2.459065 8 H 2.736146 2.589108 3.794505 2.144552 3.084242 9 C 3.148822 3.465754 4.064347 2.688069 3.212838 10 H 3.465626 4.058523 4.206110 2.806544 2.945305 11 H 4.064397 4.206332 5.049159 3.516699 4.080651 12 C 2.688096 2.806646 3.516727 2.912148 3.606248 13 H 3.212881 2.945431 4.080733 3.606217 4.461381 14 C 1.996559 2.388886 2.464298 2.688104 3.212913 15 H 2.464290 2.565987 2.662341 3.516729 4.080752 16 H 2.388880 3.125404 2.565989 2.806645 2.945461 6 7 8 9 10 6 C 0.000000 7 H 1.088773 0.000000 8 H 1.087353 1.813976 0.000000 9 C 1.996553 2.464289 2.388879 0.000000 10 H 2.388894 2.566078 3.125424 1.087353 0.000000 11 H 2.464280 2.662255 2.566049 1.088772 1.813980 12 C 2.688056 3.516696 2.806517 1.404296 2.144547 13 H 3.212803 4.080629 2.945248 2.141736 3.084244 14 C 3.148817 4.064391 3.465625 2.434910 2.736112 15 H 4.064348 5.049159 4.206124 3.410533 3.794471 16 H 3.465727 4.206300 4.058504 2.736155 2.589045 11 12 13 14 15 11 H 0.000000 12 C 2.149436 0.000000 13 H 2.459075 1.089656 0.000000 14 C 3.410546 1.404299 2.141736 0.000000 15 H 4.290242 2.149420 2.459037 1.088773 0.000000 16 H 3.794507 2.144566 3.084250 1.087353 1.813978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965133 -1.217433 0.255268 2 1 0 -0.820236 -1.294586 1.330158 3 1 0 -1.317175 -2.145050 -0.193086 4 6 0 -1.431474 0.000069 -0.266539 5 1 0 -1.825078 0.000114 -1.282623 6 6 0 -0.965020 1.217494 0.255333 7 1 0 -1.316996 2.145192 -0.192902 8 1 0 -0.820039 1.294522 1.330222 9 6 0 0.965119 1.217415 -0.255341 10 1 0 0.820162 1.294433 -1.330232 11 1 0 1.317158 2.145092 0.192888 12 6 0 1.431465 -0.000038 0.266557 13 1 0 1.825027 -0.000024 1.282657 14 6 0 0.965047 -1.217495 -0.255275 15 1 0 1.317014 -2.145150 0.193059 16 1 0 0.820138 -1.294611 -1.330166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176978 4.0193573 2.4441176 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 230.2097793761 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3LYPOPTCHAIR1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 -0.002842 -0.000068 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) = -234.556905445 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.001303054 0.000200310 -0.000738732 2 1 0.000135343 0.000157810 0.000507173 3 1 0.000280923 0.000418074 -0.000029749 4 6 0.001426826 0.000001616 0.000807794 5 1 -0.000122724 -0.000000095 -0.000603452 6 6 -0.001304678 -0.000201077 -0.000735324 7 1 0.000281565 -0.000416992 -0.000031679 8 1 0.000136296 -0.000159713 0.000507355 9 6 0.001305845 -0.000203040 0.000736934 10 1 -0.000136306 -0.000160076 -0.000507392 11 1 -0.000281553 -0.000417569 0.000031518 12 6 -0.001428360 0.000001773 -0.000809343 13 1 0.000121702 -0.000000249 0.000603106 14 6 0.001305315 0.000203168 0.000739163 15 1 -0.000280631 0.000418068 0.000030007 16 1 -0.000136507 0.000157991 -0.000507378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428360 RMS 0.000604013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854112 RMS 0.000268423 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03855 0.00490 0.00872 0.01045 0.01194 Eigenvalues --- 0.01538 0.02509 0.02618 0.03856 0.03977 Eigenvalues --- 0.04158 0.04309 0.05332 0.05410 0.05426 Eigenvalues --- 0.05604 0.05682 0.05845 0.06162 0.06828 Eigenvalues --- 0.06981 0.07275 0.08315 0.10886 0.11914 Eigenvalues --- 0.13766 0.14650 0.15268 0.37521 0.37938 Eigenvalues --- 0.37979 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38516 0.38599 0.38670 0.38939 0.45582 Eigenvalues --- 0.49274 0.51551 Eigenvectors required to have negative eigenvalues: R4 R9 D36 D16 D38 1 0.56629 -0.56622 0.11129 0.11127 0.11125 D4 D35 D41 D19 D3 1 0.11119 0.10809 0.10807 0.10806 0.10802 RFO step: Lambda0=3.696938589D-13 Lambda=-1.31811446D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570793 RMS(Int)= 0.00006828 Iteration 2 RMS(Cart)= 0.00004928 RMS(Int)= 0.00004909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R2 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R3 2.65375 0.00085 0.00000 0.00500 0.00500 2.65875 R4 3.77295 -0.00027 0.00000 -0.04526 -0.04526 3.72769 R5 2.05915 0.00052 0.00000 0.00177 0.00177 2.06093 R6 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 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 3.77294 -0.00027 0.00000 -0.04525 -0.04525 3.72769 R10 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R11 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R12 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R14 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R15 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A2 2.06359 -0.00007 0.00000 -0.00399 -0.00412 2.05947 A3 1.69507 0.00005 0.00000 0.00908 0.00909 1.70416 A4 2.06947 0.00002 0.00000 -0.00451 -0.00460 2.06488 A5 1.77957 0.00009 0.00000 0.00643 0.00643 1.78600 A6 1.79882 0.00008 0.00000 0.00850 0.00852 1.80734 A7 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A8 2.09811 0.00004 0.00000 -0.00381 -0.00395 2.09417 A9 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A10 2.06951 0.00001 0.00000 -0.00455 -0.00463 2.06488 A11 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A12 1.79879 0.00008 0.00000 0.00852 0.00854 1.80733 A13 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A14 1.77957 0.00009 0.00000 0.00644 0.00644 1.78601 A15 1.69507 0.00005 0.00000 0.00908 0.00909 1.70416 A16 1.69508 0.00005 0.00000 0.00907 0.00908 1.70416 A17 1.77956 0.00009 0.00000 0.00645 0.00645 1.78601 A18 1.79878 0.00008 0.00000 0.00853 0.00855 1.80733 A19 1.97112 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A20 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A21 2.06951 0.00002 0.00000 -0.00455 -0.00463 2.06488 A22 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A23 2.09810 0.00004 0.00000 -0.00380 -0.00393 2.09417 A24 2.05611 -0.00006 0.00000 -0.00243 -0.00249 2.05361 A25 1.79881 0.00008 0.00000 0.00851 0.00853 1.80734 A26 1.77956 0.00009 0.00000 0.00644 0.00644 1.78600 A27 1.69506 0.00005 0.00000 0.00909 0.00910 1.70416 A28 2.06948 0.00002 0.00000 -0.00452 -0.00461 2.06488 A29 2.06359 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A30 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 D1 -2.86303 0.00002 0.00000 0.00601 0.00598 -2.85704 D2 0.68793 0.00027 0.00000 0.02971 0.02966 0.71759 D3 -0.37138 -0.00025 0.00000 -0.02019 -0.02015 -0.39154 D4 -3.10361 0.00001 0.00000 0.00350 0.00352 -3.10009 D5 1.57697 -0.00007 0.00000 -0.00862 -0.00861 1.56835 D6 -1.15526 0.00019 0.00000 0.01508 0.01506 -1.14020 D7 -1.16890 -0.00008 0.00000 -0.00472 -0.00474 -1.17365 D8 0.98550 0.00001 0.00000 -0.00356 -0.00357 0.98193 D9 2.99849 -0.00005 0.00000 -0.00606 -0.00609 2.99240 D10 3.10129 -0.00003 0.00000 -0.00222 -0.00222 3.09907 D11 -1.02749 0.00006 0.00000 -0.00106 -0.00105 -1.02853 D12 0.98550 0.00001 0.00000 -0.00356 -0.00357 0.98193 D13 0.94690 -0.00012 0.00000 -0.00339 -0.00340 0.94349 D14 3.10130 -0.00003 0.00000 -0.00223 -0.00223 3.09907 D15 -1.16890 -0.00008 0.00000 -0.00473 -0.00475 -1.17364 D16 3.10367 -0.00001 0.00000 -0.00355 -0.00357 3.10010 D17 -0.68784 -0.00027 0.00000 -0.02979 -0.02974 -0.71758 D18 1.15533 -0.00019 0.00000 -0.01513 -0.01512 1.14021 D19 0.37145 0.00025 0.00000 0.02015 0.02011 0.39156 D20 2.86312 -0.00002 0.00000 -0.00609 -0.00606 2.85706 D21 -1.57690 0.00007 0.00000 0.00857 0.00856 -1.56834 D22 1.16872 0.00009 0.00000 0.00486 0.00489 1.17361 D23 -3.10147 0.00003 0.00000 0.00236 0.00236 -3.09911 D24 -0.94704 0.00012 0.00000 0.00350 0.00352 -0.94352 D25 -0.98571 0.00000 0.00000 0.00373 0.00374 -0.98198 D26 1.02729 -0.00006 0.00000 0.00122 0.00121 1.02850 D27 -3.10147 0.00003 0.00000 0.00237 0.00237 -3.09911 D28 -2.99870 0.00005 0.00000 0.00622 0.00625 -2.99245 D29 -0.98570 0.00000 0.00000 0.00372 0.00373 -0.98197 D30 1.16872 0.00009 0.00000 0.00486 0.00488 1.17361 D31 -1.57686 0.00007 0.00000 0.00853 0.00853 -1.56833 D32 1.15537 -0.00019 0.00000 -0.01517 -0.01515 1.14022 D33 2.86315 -0.00002 0.00000 -0.00611 -0.00609 2.85707 D34 -0.68781 -0.00027 0.00000 -0.02981 -0.02976 -0.71757 D35 0.37147 0.00025 0.00000 0.02013 0.02009 0.39156 D36 3.10370 -0.00001 0.00000 -0.00357 -0.00359 3.10011 D37 -1.15530 0.00019 0.00000 0.01512 0.01510 -1.14020 D38 -3.10364 0.00001 0.00000 0.00353 0.00355 -3.10009 D39 0.68788 0.00027 0.00000 0.02976 0.02971 0.71759 D40 1.57692 -0.00007 0.00000 -0.00858 -0.00858 1.56835 D41 -0.37142 -0.00025 0.00000 -0.02016 -0.02013 -0.39155 D42 -2.86308 0.00002 0.00000 0.00606 0.00603 -2.85705 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022058 0.001800 NO RMS Displacement 0.005701 0.001200 NO Predicted change in Energy=-6.672287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955012 1.218222 0.247305 2 1 0 0.825368 1.298654 1.325092 3 1 0 1.311800 2.145148 -0.201337 4 6 0 1.429836 -0.000242 -0.271728 5 1 0 1.814385 -0.000320 -1.292277 6 6 0 0.954581 -1.218527 0.247331 7 1 0 1.311051 -2.145591 -0.201279 8 1 0 0.824894 -1.298882 1.325118 9 6 0 -0.955000 -1.218193 -0.247329 10 1 0 -0.825340 -1.298598 -1.325115 11 1 0 -1.311796 -2.145130 0.201285 12 6 0 -1.429827 0.000262 0.271723 13 1 0 -1.814369 0.000327 1.292275 14 6 0 -0.954578 1.218553 -0.247324 15 1 0 -1.311042 2.145610 0.201305 16 1 0 -0.824905 1.298926 -1.325112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088532 0.000000 3 H 1.089848 1.811947 0.000000 4 C 1.406949 2.145308 2.149787 0.000000 5 H 2.143287 3.084819 2.458816 1.090595 0.000000 6 C 2.436749 2.741253 3.412216 1.406950 2.143288 7 H 3.412218 3.798490 4.290739 2.149790 2.458823 8 H 2.741244 2.597536 3.798484 2.145306 3.084819 9 C 3.135111 3.460741 4.056175 2.677954 3.200722 10 H 3.460714 4.061299 4.205904 2.807342 2.941896 11 H 4.056189 4.205955 5.044981 3.512951 4.074793 12 C 2.677962 2.807367 3.512953 2.910843 3.601528 13 H 3.200735 2.941928 4.074809 3.601523 4.455083 14 C 1.972611 2.376366 2.448910 2.677963 3.200739 15 H 2.448911 2.558217 2.653567 3.512954 4.074812 16 H 2.376366 3.122015 2.558216 2.807367 2.941933 6 7 8 9 10 6 C 0.000000 7 H 1.089848 0.000000 8 H 1.088532 1.811947 0.000000 9 C 1.972609 2.448913 2.376367 0.000000 10 H 2.376366 2.558237 3.122020 1.088532 0.000000 11 H 2.448913 2.653561 2.558237 1.089848 1.811947 12 C 2.677955 3.512952 2.807344 1.406949 2.145305 13 H 3.200718 4.074791 2.941892 2.143288 3.084820 14 C 3.135112 4.056188 3.460718 2.436746 2.741237 15 H 4.056178 5.044983 4.205912 3.412214 3.798477 16 H 3.460739 4.205949 4.061300 2.741245 2.597523 11 12 13 14 15 11 H 0.000000 12 C 2.149790 0.000000 13 H 2.458825 1.090595 0.000000 14 C 3.412216 1.406949 2.143288 0.000000 15 H 4.290739 2.149787 2.458819 1.089848 0.000000 16 H 3.798482 2.145307 3.084819 1.088531 1.811947 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952931 -1.218386 0.254348 2 1 0 -0.815327 -1.298790 1.331150 3 1 0 -1.312844 -2.145381 -0.191648 4 6 0 -1.431796 -0.000014 -0.261173 5 1 0 -1.823860 -0.000012 -1.278859 6 6 0 -0.952955 1.218363 0.254363 7 1 0 -1.312897 2.145358 -0.191608 8 1 0 -0.815339 1.298747 1.331164 9 6 0 0.952926 1.218383 -0.254364 10 1 0 0.815308 1.298759 -1.331165 11 1 0 1.312847 2.145389 0.191604 12 6 0 1.431796 0.000019 0.261176 13 1 0 1.823853 0.000031 1.278864 14 6 0 0.952960 -1.218363 -0.254349 15 1 0 1.312896 -2.145351 0.191643 16 1 0 0.815358 -1.298765 -1.331151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155669 4.0607820 2.4562897 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 230.5406398699 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3LYPOPTCHAIR1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001247 -0.000025 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) = -234.556981079 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000193713 0.000156490 -0.000020276 2 1 0.000030970 0.000028596 -0.000018602 3 1 -0.000004410 -0.000019609 0.000028302 4 6 0.000189023 -0.000000035 -0.000053603 5 1 -0.000059928 -0.000000032 0.000032895 6 6 -0.000194138 -0.000156136 -0.000020080 7 1 -0.000004630 0.000019744 0.000027921 8 1 0.000031154 -0.000028913 -0.000018551 9 6 0.000194029 -0.000156533 0.000020166 10 1 -0.000031289 -0.000028967 0.000018576 11 1 0.000004749 0.000019715 -0.000027885 12 6 -0.000188999 -0.000000242 0.000053441 13 1 0.000059674 -0.000000033 -0.000032943 14 6 0.000194062 0.000156854 0.000020267 15 1 0.000004521 -0.000019571 -0.000028150 16 1 -0.000031075 0.000028671 0.000018523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194138 RMS 0.000085388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168881 RMS 0.000043012 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02618 0.03854 0.03976 Eigenvalues --- 0.04156 0.04307 0.05331 0.05408 0.05426 Eigenvalues --- 0.05601 0.05680 0.05844 0.06164 0.06824 Eigenvalues --- 0.06978 0.07273 0.08316 0.10876 0.11893 Eigenvalues --- 0.13751 0.14640 0.15257 0.37518 0.37938 Eigenvalues --- 0.37979 0.38166 0.38194 0.38298 0.38313 Eigenvalues --- 0.38521 0.38599 0.38670 0.38938 0.45579 Eigenvalues --- 0.49273 0.51423 Eigenvectors required to have negative eigenvalues: R4 R9 D36 D16 D38 1 0.56663 -0.56660 0.11059 0.11057 0.11055 D4 D35 D19 D41 D3 1 0.11050 0.10725 0.10722 0.10721 0.10717 RFO step: Lambda0=9.891358566D-13 Lambda=-3.99702638D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133340 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R2 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 3.72769 -0.00010 0.00000 -0.00957 -0.00957 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72769 -0.00010 0.00000 -0.00957 -0.00957 3.71812 R10 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R11 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R15 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A2 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A3 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A4 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A5 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A6 1.80734 -0.00001 0.00000 0.00141 0.00142 1.80876 A7 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A8 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A9 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A10 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A11 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A12 1.80733 -0.00001 0.00000 0.00142 0.00142 1.80876 A13 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A16 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A17 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A18 1.80733 -0.00001 0.00000 0.00142 0.00142 1.80876 A19 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A20 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A21 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A22 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A23 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A25 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A26 1.78600 0.00000 0.00000 0.00102 0.00103 1.78703 A27 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A29 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A30 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 D1 -2.85704 0.00000 0.00000 0.00143 0.00143 -2.85562 D2 0.71759 0.00002 0.00000 0.00547 0.00547 0.72306 D3 -0.39154 -0.00002 0.00000 -0.00328 -0.00327 -0.39481 D4 -3.10009 0.00000 0.00000 0.00077 0.00077 -3.09932 D5 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56684 D6 -1.14020 0.00000 0.00000 0.00253 0.00253 -1.13766 D7 -1.17365 -0.00002 0.00000 -0.00113 -0.00113 -1.17478 D8 0.98193 -0.00001 0.00000 -0.00116 -0.00116 0.98078 D9 2.99240 -0.00002 0.00000 -0.00162 -0.00162 2.99078 D10 3.09907 -0.00001 0.00000 -0.00067 -0.00067 3.09840 D11 -1.02853 0.00001 0.00000 -0.00070 -0.00070 -1.02923 D12 0.98193 -0.00001 0.00000 -0.00116 -0.00116 0.98078 D13 0.94349 -0.00003 0.00000 -0.00065 -0.00065 0.94284 D14 3.09907 -0.00001 0.00000 -0.00067 -0.00067 3.09840 D15 -1.17364 -0.00002 0.00000 -0.00114 -0.00114 -1.17478 D16 3.10010 0.00000 0.00000 -0.00078 -0.00078 3.09932 D17 -0.71758 -0.00002 0.00000 -0.00549 -0.00548 -0.72306 D18 1.14021 0.00000 0.00000 -0.00255 -0.00255 1.13766 D19 0.39156 0.00002 0.00000 0.00326 0.00326 0.39481 D20 2.85706 0.00000 0.00000 -0.00144 -0.00144 2.85562 D21 -1.56834 0.00002 0.00000 0.00149 0.00149 -1.56684 D22 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D23 -3.09911 0.00001 0.00000 0.00071 0.00071 -3.09840 D24 -0.94352 0.00003 0.00000 0.00068 0.00068 -0.94285 D25 -0.98198 0.00001 0.00000 0.00120 0.00120 -0.98078 D26 1.02850 -0.00001 0.00000 0.00073 0.00073 1.02923 D27 -3.09911 0.00001 0.00000 0.00071 0.00071 -3.09840 D28 -2.99245 0.00002 0.00000 0.00166 0.00167 -2.99078 D29 -0.98197 0.00001 0.00000 0.00120 0.00120 -0.98078 D30 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D31 -1.56833 0.00002 0.00000 0.00149 0.00149 -1.56684 D32 1.14022 0.00000 0.00000 -0.00255 -0.00255 1.13766 D33 2.85707 0.00000 0.00000 -0.00145 -0.00145 2.85562 D34 -0.71757 -0.00002 0.00000 -0.00549 -0.00549 -0.72306 D35 0.39156 0.00002 0.00000 0.00325 0.00325 0.39481 D36 3.10011 0.00000 0.00000 -0.00079 -0.00079 3.09932 D37 -1.14020 0.00000 0.00000 0.00254 0.00254 -1.13766 D38 -3.10009 0.00000 0.00000 0.00077 0.00077 -3.09932 D39 0.71759 0.00002 0.00000 0.00547 0.00547 0.72306 D40 1.56835 -0.00002 0.00000 -0.00150 -0.00150 1.56684 D41 -0.39155 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D42 -2.85705 0.00000 0.00000 0.00144 0.00144 -2.85562 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004722 0.001800 NO RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-1.998481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952515 1.218483 0.246852 2 1 0 0.824732 1.299769 1.324858 3 1 0 1.310508 2.145049 -0.201658 4 6 0 1.429343 -0.000238 -0.271220 5 1 0 1.813287 -0.000310 -1.291937 6 6 0 0.952088 -1.218787 0.246863 7 1 0 1.309756 -2.145482 -0.201639 8 1 0 0.824277 -1.300020 1.324870 9 6 0 -0.952506 -1.218455 -0.246861 10 1 0 -0.824723 -1.299742 -1.324867 11 1 0 -1.310499 -2.145022 0.201649 12 6 0 -1.429335 0.000265 0.271212 13 1 0 -1.813278 0.000337 1.291928 14 6 0 -0.952079 1.218814 -0.246871 15 1 0 -1.309747 2.145510 0.201631 16 1 0 -0.824268 1.300047 -1.324878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088592 0.000000 3 H 1.089883 1.811278 0.000000 4 C 1.407496 2.145470 2.149701 0.000000 5 H 2.143421 3.084649 2.458466 1.090539 0.000000 6 C 2.437270 2.742521 3.412481 1.407496 2.143421 7 H 3.412481 3.799369 4.290531 2.149701 2.458467 8 H 2.742521 2.599789 3.799369 2.145470 3.084649 9 C 3.132335 3.459817 4.054187 2.675417 3.197761 10 H 3.459817 4.061921 4.205638 2.807080 2.940868 11 H 4.054188 4.205639 5.043514 3.511473 4.072914 12 C 2.675417 2.807080 3.511473 2.909686 3.599726 13 H 3.197761 2.940868 4.072914 3.599726 4.452901 14 C 1.967547 2.373593 2.445251 2.675417 3.197760 15 H 2.445252 2.555957 2.651109 3.511473 4.072914 16 H 2.373593 3.120946 2.555957 2.807080 2.940868 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 1.967547 2.445251 2.373593 0.000000 10 H 2.373593 2.555957 3.120946 1.088592 0.000000 11 H 2.445251 2.651109 2.555958 1.089883 1.811278 12 C 2.675417 3.511473 2.807080 1.407496 2.145470 13 H 3.197761 4.072914 2.940868 2.143421 3.084649 14 C 3.132335 4.054187 3.459817 2.437270 2.742521 15 H 4.054188 5.043515 4.205638 3.412481 3.799369 16 H 3.459817 4.205638 4.061921 2.742521 2.599789 11 12 13 14 15 11 H 0.000000 12 C 2.149702 0.000000 13 H 2.458467 1.090539 0.000000 14 C 3.412481 1.407496 2.143421 0.000000 15 H 4.290531 2.149701 2.458467 1.089883 0.000000 16 H 3.799369 2.145470 3.084649 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950365 -1.218634 0.254200 2 1 0 -0.814257 -1.299894 1.331189 3 1 0 -1.311646 -2.145265 -0.191533 4 6 0 -1.431389 0.000001 -0.260182 5 1 0 -1.823194 0.000001 -1.277907 6 6 0 -0.950363 1.218636 0.254200 7 1 0 -1.311642 2.145267 -0.191532 8 1 0 -0.814255 1.299895 1.331189 9 6 0 0.950365 1.218634 -0.254200 10 1 0 0.814256 1.299894 -1.331189 11 1 0 1.311646 2.145265 0.191532 12 6 0 1.431389 -0.000001 0.260182 13 1 0 1.823194 -0.000001 1.277907 14 6 0 0.950363 -1.218636 -0.254200 15 1 0 1.311642 -2.145267 0.191532 16 1 0 0.814255 -1.299895 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147752 4.0709038 2.4592522 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 230.6276103631 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3LYPOPTCHAIR1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000233 0.000006 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 8 cycles NFock= 8 Conv=0.58D-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 -0.000001711 0.000024975 0.000014176 2 1 0.000004255 -0.000000366 -0.000007455 3 1 -0.000002272 -0.000006014 -0.000001040 4 6 0.000016099 -0.000000096 -0.000034539 5 1 -0.000005157 -0.000000015 0.000007424 6 6 -0.000001615 -0.000024836 0.000014143 7 1 -0.000002298 0.000006018 -0.000001037 8 1 0.000004228 0.000000346 -0.000007473 9 6 0.000001660 -0.000024883 -0.000014117 10 1 -0.000004262 0.000000353 0.000007460 11 1 0.000002281 0.000006048 0.000001025 12 6 -0.000016028 -0.000000049 0.000034559 13 1 0.000005160 0.000000003 -0.000007459 14 6 0.000001568 0.000024863 -0.000014191 15 1 0.000002305 -0.000006007 0.000001055 16 1 -0.000004214 -0.000000341 0.000007468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034559 RMS 0.000011923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022235 RMS 0.000005432 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03854 0.03975 Eigenvalues --- 0.04155 0.04307 0.05331 0.05407 0.05424 Eigenvalues --- 0.05600 0.05679 0.05843 0.06159 0.06823 Eigenvalues --- 0.06978 0.07272 0.08308 0.10874 0.11889 Eigenvalues --- 0.13748 0.14638 0.15254 0.37517 0.37937 Eigenvalues --- 0.37963 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38512 0.38599 0.38670 0.38938 0.45578 Eigenvalues --- 0.49273 0.51435 Eigenvectors required to have negative eigenvalues: R4 R9 D36 D16 D38 1 0.56670 -0.56666 0.11047 0.11044 0.11043 D4 D35 D19 D41 D3 1 0.11037 0.10710 0.10707 0.10706 0.10702 RFO step: Lambda0=2.498001805D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 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 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 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 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A17 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 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 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D2 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D3 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D4 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D5 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D6 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D7 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D8 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D9 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D10 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D11 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D12 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 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 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D18 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D19 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D20 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D23 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D24 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D25 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D26 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D27 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D28 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D29 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D30 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D33 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D35 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D36 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D40 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.376282D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -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(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -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(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.7501 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,9) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,9) 97.7501 -DE/DX = 0.0 ! ! A16 A(6,9,10) 97.7501 -DE/DX = 0.0 ! ! A17 A(6,9,11) 102.3892 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.2537 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(1,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -163.6147 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 41.4283 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -22.621 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.5779 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 89.7736 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -67.3099 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.1943 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 171.3591 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.5253 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -58.9705 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.1943 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.021 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.5253 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -67.3099 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.578 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 65.1833 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 22.621 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 163.6147 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -89.7736 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 67.3099 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.5253 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.021 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.1943 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 58.9705 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.5253 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -171.3591 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.1943 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 67.3099 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -89.7736 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 65.1833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 163.6148 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -41.4283 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 22.621 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.5779 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.578 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 89.7736 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6211 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952515 1.218483 0.246852 2 1 0 0.824732 1.299769 1.324858 3 1 0 1.310508 2.145049 -0.201658 4 6 0 1.429343 -0.000238 -0.271220 5 1 0 1.813287 -0.000310 -1.291937 6 6 0 0.952088 -1.218787 0.246863 7 1 0 1.309756 -2.145482 -0.201639 8 1 0 0.824277 -1.300020 1.324870 9 6 0 -0.952506 -1.218455 -0.246861 10 1 0 -0.824723 -1.299742 -1.324867 11 1 0 -1.310499 -2.145022 0.201649 12 6 0 -1.429335 0.000265 0.271212 13 1 0 -1.813278 0.000337 1.291928 14 6 0 -0.952079 1.218814 -0.246871 15 1 0 -1.309747 2.145510 0.201631 16 1 0 -0.824268 1.300047 -1.324878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088592 0.000000 3 H 1.089883 1.811278 0.000000 4 C 1.407496 2.145470 2.149701 0.000000 5 H 2.143421 3.084649 2.458466 1.090539 0.000000 6 C 2.437270 2.742521 3.412481 1.407496 2.143421 7 H 3.412481 3.799369 4.290531 2.149701 2.458467 8 H 2.742521 2.599789 3.799369 2.145470 3.084649 9 C 3.132335 3.459817 4.054187 2.675417 3.197761 10 H 3.459817 4.061921 4.205638 2.807080 2.940868 11 H 4.054188 4.205639 5.043514 3.511473 4.072914 12 C 2.675417 2.807080 3.511473 2.909686 3.599726 13 H 3.197761 2.940868 4.072914 3.599726 4.452901 14 C 1.967547 2.373593 2.445251 2.675417 3.197760 15 H 2.445252 2.555957 2.651109 3.511473 4.072914 16 H 2.373593 3.120946 2.555957 2.807080 2.940868 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 1.967547 2.445251 2.373593 0.000000 10 H 2.373593 2.555957 3.120946 1.088592 0.000000 11 H 2.445251 2.651109 2.555958 1.089883 1.811278 12 C 2.675417 3.511473 2.807080 1.407496 2.145470 13 H 3.197761 4.072914 2.940868 2.143421 3.084649 14 C 3.132335 4.054187 3.459817 2.437270 2.742521 15 H 4.054188 5.043515 4.205638 3.412481 3.799369 16 H 3.459817 4.205638 4.061921 2.742521 2.599789 11 12 13 14 15 11 H 0.000000 12 C 2.149702 0.000000 13 H 2.458467 1.090539 0.000000 14 C 3.412481 1.407496 2.143421 0.000000 15 H 4.290531 2.149701 2.458467 1.089883 0.000000 16 H 3.799369 2.145470 3.084649 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950365 -1.218634 0.254200 2 1 0 -0.814257 -1.299894 1.331189 3 1 0 -1.311646 -2.145265 -0.191533 4 6 0 -1.431389 0.000001 -0.260182 5 1 0 -1.823194 0.000001 -1.277907 6 6 0 -0.950363 1.218636 0.254200 7 1 0 -1.311642 2.145267 -0.191532 8 1 0 -0.814255 1.299895 1.331189 9 6 0 0.950365 1.218634 -0.254200 10 1 0 0.814256 1.299894 -1.331189 11 1 0 1.311646 2.145265 0.191532 12 6 0 1.431389 -0.000001 0.260182 13 1 0 1.823194 -0.000001 1.277907 14 6 0 0.950363 -1.218636 -0.254200 15 1 0 1.311642 -2.145267 0.191532 16 1 0 0.814255 -1.299895 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147752 4.0709038 2.4592522 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.375396 0.359563 0.552866 -0.053272 -0.047609 2 H 0.375396 0.575623 -0.041723 -0.033089 0.005619 -0.008052 3 H 0.359563 -0.041723 0.577363 -0.028095 -0.007270 0.005478 4 C 0.552866 -0.033089 -0.028095 4.831591 0.377856 0.552866 5 H -0.053272 0.005619 -0.007270 0.377856 0.616932 -0.053272 6 C -0.047609 -0.008052 0.005478 0.552866 -0.053272 5.092114 7 H 0.005478 -0.000122 -0.000204 -0.028095 -0.007270 0.359563 8 H -0.008052 0.004809 -0.000122 -0.033089 0.005619 0.375396 9 C -0.021657 -0.000150 0.000565 -0.040062 -0.001121 0.148781 10 H -0.000150 0.000066 -0.000044 -0.007663 0.001524 -0.023416 11 H 0.000565 -0.000044 -0.000002 0.002172 -0.000048 -0.009392 12 C -0.040062 -0.007663 0.002172 -0.055274 -0.000547 -0.040062 13 H -0.001121 0.001524 -0.000048 -0.000547 0.000027 -0.001121 14 C 0.148781 -0.023416 -0.009392 -0.040062 -0.001121 -0.021657 15 H -0.009392 -0.002091 -0.000788 0.002172 -0.000048 0.000565 16 H -0.023416 0.002412 -0.002091 -0.007663 0.001524 -0.000150 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 -0.000150 0.000565 -0.040062 2 H -0.000122 0.004809 -0.000150 0.000066 -0.000044 -0.007663 3 H -0.000204 -0.000122 0.000565 -0.000044 -0.000002 0.002172 4 C -0.028095 -0.033089 -0.040062 -0.007663 0.002172 -0.055274 5 H -0.007270 0.005619 -0.001121 0.001524 -0.000048 -0.000547 6 C 0.359563 0.375396 0.148781 -0.023416 -0.009392 -0.040062 7 H 0.577363 -0.041723 -0.009392 -0.002091 -0.000788 0.002172 8 H -0.041723 0.575623 -0.023416 0.002412 -0.002091 -0.007663 9 C -0.009392 -0.023416 5.092113 0.375396 0.359563 0.552866 10 H -0.002091 0.002412 0.375396 0.575623 -0.041723 -0.033089 11 H -0.000788 -0.002091 0.359563 -0.041723 0.577363 -0.028095 12 C 0.002172 -0.007663 0.552866 -0.033089 -0.028095 4.831591 13 H -0.000048 0.001524 -0.053272 0.005619 -0.007270 0.377856 14 C 0.000565 -0.000150 -0.047609 -0.008052 0.005478 0.552866 15 H -0.000002 -0.000044 0.005478 -0.000122 -0.000204 -0.028095 16 H -0.000044 0.000066 -0.008052 0.004809 -0.000122 -0.033089 13 14 15 16 1 C -0.001121 0.148781 -0.009392 -0.023416 2 H 0.001524 -0.023416 -0.002091 0.002412 3 H -0.000048 -0.009392 -0.000788 -0.002091 4 C -0.000547 -0.040062 0.002172 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 -0.021657 0.000565 -0.000150 7 H -0.000048 0.000565 -0.000002 -0.000044 8 H 0.001524 -0.000150 -0.000044 0.000066 9 C -0.053272 -0.047609 0.005478 -0.008052 10 H 0.005619 -0.008052 -0.000122 0.004809 11 H -0.007270 0.005478 -0.000204 -0.000122 12 C 0.377856 0.552866 -0.028095 -0.033089 13 H 0.616932 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092114 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.150901 3 H 0.144637 4 C -0.045884 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.150901 11 H 0.144637 12 C -0.045884 13 H 0.114868 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 -0.034492 4 C 0.068984 6 C -0.034492 9 C -0.034492 12 C 0.068984 14 C -0.034492 Electronic spatial extent (au): = 571.0630 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= -319.8185 ZZZZ= -91.2957 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1125 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276103631D+02 E-N=-1.003390367051D+03 KE= 2.321956809747D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C6H10|PW1413|05-Feb -2016|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity genc hk||B3LYPOPTCHAIR1||0,1|C,0.9525150436,1.2184826295,0.2468522792|H,0.8 2473202,1.2997694058,1.3248582762|H,1.3105078906,2.1450486868,-0.20165 80173|C,1.429343437,-0.0002380489,-0.2712202378|H,1.8132866419,-0.0003 095994,-1.2919366859|C,0.9520876557,-1.2187871835,0.2468627577|H,1.309 7560095,-2.1454824773,-0.2016394699|H,0.8242765432,-1.3000196245,1.324 8695417|C,-0.9525062268,-1.218455416,-0.2468606713|H,-0.8247230943,-1. 2997418866,-1.3248666839|H,-1.3104991209,-2.145021616,0.2016494266|C,- 1.429334877,0.0002653679,0.271211901|H,-1.8132779983,0.0003369526,1.29 192844|C,-0.9520788204,1.2188143847,-0.246871013|H,-1.3097472831,2.145 5097346,0.2016309757|H,-0.8242678206,1.3000466903,-1.3248778189||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.819e-009|RMSF=1.19 2e-005|Dipole=0.0000004,0.,0.|Quadrupole=-3.2151323,1.922282,1.2928503 ,0.0008951,-1.207362,0.000209|PG=C01 [X(C6H10)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 11:16:02 2016. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3LYPOPTCHAIR1.chk" -------------- B3LYPOPTCHAIR1 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9525150436,1.2184826295,0.2468522792 H,0,0.82473202,1.2997694058,1.3248582762 H,0,1.3105078906,2.1450486868,-0.2016580173 C,0,1.429343437,-0.0002380489,-0.2712202378 H,0,1.8132866419,-0.0003095994,-1.2919366859 C,0,0.9520876557,-1.2187871835,0.2468627577 H,0,1.3097560095,-2.1454824773,-0.2016394699 H,0,0.8242765432,-1.3000196245,1.3248695417 C,0,-0.9525062268,-1.218455416,-0.2468606713 H,0,-0.8247230943,-1.2997418866,-1.3248666839 H,0,-1.3104991209,-2.145021616,0.2016494266 C,0,-1.429334877,0.0002653679,0.271211901 H,0,-1.8132779983,0.0003369526,1.29192844 C,0,-0.9520788204,1.2188143847,-0.246871013 H,0,-1.3097472831,2.1455097346,0.2016309757 H,0,-0.8242678206,1.3000466903,-1.3248778189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4075 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(6,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4075 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(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 97.7501 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.3892 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6354 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9524 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 97.7501 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 102.3892 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6354 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9524 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.6147 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 41.4283 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -22.621 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.5779 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 89.7736 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -67.3099 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.1943 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 171.3591 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.5253 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -58.9705 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.1943 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.021 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.5253 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -67.3099 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 177.578 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -41.4284 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 65.1833 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 22.621 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 163.6147 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -89.7736 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 67.3099 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.5253 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.021 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.1943 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 58.9705 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -177.5253 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -171.3591 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.1943 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 67.3099 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -89.7736 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 65.1833 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 163.6148 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -41.4283 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 22.621 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.5779 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.578 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 41.4284 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 89.7736 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.6211 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952515 1.218483 0.246852 2 1 0 0.824732 1.299769 1.324858 3 1 0 1.310508 2.145049 -0.201658 4 6 0 1.429343 -0.000238 -0.271220 5 1 0 1.813287 -0.000310 -1.291937 6 6 0 0.952088 -1.218787 0.246863 7 1 0 1.309756 -2.145482 -0.201639 8 1 0 0.824277 -1.300020 1.324870 9 6 0 -0.952506 -1.218455 -0.246861 10 1 0 -0.824723 -1.299742 -1.324867 11 1 0 -1.310499 -2.145022 0.201649 12 6 0 -1.429335 0.000265 0.271212 13 1 0 -1.813278 0.000337 1.291928 14 6 0 -0.952079 1.218814 -0.246871 15 1 0 -1.309747 2.145510 0.201631 16 1 0 -0.824268 1.300047 -1.324878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088592 0.000000 3 H 1.089883 1.811278 0.000000 4 C 1.407496 2.145470 2.149701 0.000000 5 H 2.143421 3.084649 2.458466 1.090539 0.000000 6 C 2.437270 2.742521 3.412481 1.407496 2.143421 7 H 3.412481 3.799369 4.290531 2.149701 2.458467 8 H 2.742521 2.599789 3.799369 2.145470 3.084649 9 C 3.132335 3.459817 4.054187 2.675417 3.197761 10 H 3.459817 4.061921 4.205638 2.807080 2.940868 11 H 4.054188 4.205639 5.043514 3.511473 4.072914 12 C 2.675417 2.807080 3.511473 2.909686 3.599726 13 H 3.197761 2.940868 4.072914 3.599726 4.452901 14 C 1.967547 2.373593 2.445251 2.675417 3.197760 15 H 2.445252 2.555957 2.651109 3.511473 4.072914 16 H 2.373593 3.120946 2.555957 2.807080 2.940868 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 1.967547 2.445251 2.373593 0.000000 10 H 2.373593 2.555957 3.120946 1.088592 0.000000 11 H 2.445251 2.651109 2.555958 1.089883 1.811278 12 C 2.675417 3.511473 2.807080 1.407496 2.145470 13 H 3.197761 4.072914 2.940868 2.143421 3.084649 14 C 3.132335 4.054187 3.459817 2.437270 2.742521 15 H 4.054188 5.043515 4.205638 3.412481 3.799369 16 H 3.459817 4.205638 4.061921 2.742521 2.599789 11 12 13 14 15 11 H 0.000000 12 C 2.149702 0.000000 13 H 2.458467 1.090539 0.000000 14 C 3.412481 1.407496 2.143421 0.000000 15 H 4.290531 2.149701 2.458467 1.089883 0.000000 16 H 3.799369 2.145470 3.084649 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950365 -1.218634 0.254200 2 1 0 -0.814257 -1.299894 1.331189 3 1 0 -1.311646 -2.145265 -0.191533 4 6 0 -1.431389 0.000001 -0.260182 5 1 0 -1.823194 0.000001 -1.277907 6 6 0 -0.950363 1.218636 0.254200 7 1 0 -1.311642 2.145267 -0.191532 8 1 0 -0.814255 1.299895 1.331189 9 6 0 0.950365 1.218634 -0.254200 10 1 0 0.814256 1.299894 -1.331189 11 1 0 1.311646 2.145265 0.191532 12 6 0 1.431389 -0.000001 0.260182 13 1 0 1.823194 -0.000001 1.277907 14 6 0 0.950363 -1.218636 -0.254200 15 1 0 1.311642 -2.145267 0.191532 16 1 0 0.814255 -1.299895 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147752 4.0709038 2.4592522 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 230.6276103631 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3LYPOPTCHAIR1.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 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.375396 0.359563 0.552866 -0.053272 -0.047609 2 H 0.375396 0.575623 -0.041723 -0.033089 0.005619 -0.008052 3 H 0.359563 -0.041723 0.577363 -0.028095 -0.007270 0.005478 4 C 0.552866 -0.033089 -0.028095 4.831591 0.377856 0.552866 5 H -0.053272 0.005619 -0.007270 0.377856 0.616932 -0.053272 6 C -0.047609 -0.008052 0.005478 0.552866 -0.053272 5.092114 7 H 0.005478 -0.000122 -0.000204 -0.028095 -0.007270 0.359563 8 H -0.008052 0.004809 -0.000122 -0.033089 0.005619 0.375396 9 C -0.021657 -0.000150 0.000565 -0.040062 -0.001121 0.148781 10 H -0.000150 0.000066 -0.000044 -0.007663 0.001524 -0.023416 11 H 0.000565 -0.000044 -0.000002 0.002172 -0.000048 -0.009392 12 C -0.040062 -0.007663 0.002172 -0.055274 -0.000547 -0.040062 13 H -0.001121 0.001524 -0.000048 -0.000547 0.000027 -0.001121 14 C 0.148781 -0.023416 -0.009392 -0.040062 -0.001121 -0.021657 15 H -0.009392 -0.002091 -0.000788 0.002172 -0.000048 0.000565 16 H -0.023416 0.002412 -0.002091 -0.007663 0.001524 -0.000150 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 -0.000150 0.000565 -0.040062 2 H -0.000122 0.004809 -0.000150 0.000066 -0.000044 -0.007663 3 H -0.000204 -0.000122 0.000565 -0.000044 -0.000002 0.002172 4 C -0.028095 -0.033089 -0.040062 -0.007663 0.002172 -0.055274 5 H -0.007270 0.005619 -0.001121 0.001524 -0.000048 -0.000547 6 C 0.359563 0.375396 0.148781 -0.023416 -0.009392 -0.040062 7 H 0.577363 -0.041723 -0.009392 -0.002091 -0.000788 0.002172 8 H -0.041723 0.575623 -0.023416 0.002412 -0.002091 -0.007663 9 C -0.009392 -0.023416 5.092113 0.375396 0.359563 0.552866 10 H -0.002091 0.002412 0.375396 0.575623 -0.041723 -0.033089 11 H -0.000788 -0.002091 0.359563 -0.041723 0.577363 -0.028095 12 C 0.002172 -0.007663 0.552866 -0.033089 -0.028095 4.831591 13 H -0.000048 0.001524 -0.053272 0.005619 -0.007270 0.377856 14 C 0.000565 -0.000150 -0.047609 -0.008052 0.005478 0.552866 15 H -0.000002 -0.000044 0.005478 -0.000122 -0.000204 -0.028095 16 H -0.000044 0.000066 -0.008052 0.004809 -0.000122 -0.033089 13 14 15 16 1 C -0.001121 0.148781 -0.009392 -0.023416 2 H 0.001524 -0.023416 -0.002091 0.002412 3 H -0.000048 -0.009392 -0.000788 -0.002091 4 C -0.000547 -0.040062 0.002172 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 -0.021657 0.000565 -0.000150 7 H -0.000048 0.000565 -0.000002 -0.000044 8 H 0.001524 -0.000150 -0.000044 0.000066 9 C -0.053272 -0.047609 0.005478 -0.008052 10 H 0.005619 -0.008052 -0.000122 0.004809 11 H -0.007270 0.005478 -0.000204 -0.000122 12 C 0.377856 0.552866 -0.028095 -0.033089 13 H 0.616932 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092114 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.150901 3 H 0.144637 4 C -0.045884 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.150901 11 H 0.144637 12 C -0.045884 13 H 0.114868 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 -0.034492 4 C 0.068984 6 C -0.034492 9 C -0.034492 12 C 0.068984 14 C -0.034492 APT charges: 1 1 C 0.126311 2 H -0.029318 3 H -0.001757 4 C -0.199718 5 H 0.009248 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 H -0.029318 11 H -0.001757 12 C -0.199718 13 H 0.009248 14 C 0.126311 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C -0.190470 6 C 0.095235 9 C 0.095235 12 C -0.190470 14 C 0.095235 Electronic spatial extent (au): = 571.0630 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= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0150 YYYY= -319.8185 ZZZZ= -91.2957 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1125 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276103631D+02 E-N=-1.003390367122D+03 KE= 2.321956809806D+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 --- -565.5419 0.0010 0.0011 0.0011 21.9499 27.2874 Low frequencies --- 39.7428 194.5203 267.9547 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403550 1.9449227 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 -- -565.5419 194.5203 267.9216 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 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 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 11 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 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 -- 375.6196 387.7264 439.3758 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 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 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 11 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 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 -- 486.9946 518.3571 780.3126 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 3 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 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 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 11 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 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 -- 791.4944 828.5333 882.7137 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3935 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 3 1 0.33 -0.03 -0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 4 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 1 0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 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 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 11 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 12 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 1 0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 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 -- 940.5681 988.7871 990.0046 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 3 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 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 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 11 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 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 1036.7438 1053.3960 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 3 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 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 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 11 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 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 -- 1056.0495 1127.1711 1127.5231 Red. masses -- 1.0490 1.2298 1.2090 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 2 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 3 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 5 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 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 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 10 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 11 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 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 -- 1160.8308 1260.0141 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 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 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 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 11 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 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 -- 1297.1172 1301.6503 1439.5453 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 11 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 -- 1472.5580 1549.5200 1550.5118 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 3 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 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 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 11 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 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 -- 1556.0682 1609.5379 3127.8593 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 3 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 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 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 11 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 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 -- 3128.8999 3132.0620 3132.6030 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3028 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 3 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 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 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 11 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 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 -- 3143.6692 3144.9466 3196.3842 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 3 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 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 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 11 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 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 -- 3199.7014 3200.5136 3202.7411 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 3 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 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 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 11 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 399.74110 443.32691 733.85772 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07090 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14002 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 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 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883419D-52 -52.053833 -119.858380 Total V=0 0.193277D+14 13.286180 30.592559 Vib (Bot) 0.234135D-64 -64.630534 -148.817305 Vib (Bot) 1 0.102718D+01 0.011648 0.026819 Vib (Bot) 2 0.722098D+00 -0.141404 -0.325594 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728108 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404898 -0.932312 Vib (Bot) 6 0.341360D+00 -0.466788 -1.074819 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165188 Vib (V=0) 0.512246D+01 0.709479 1.633635 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 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 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001720 0.000024992 0.000014171 2 1 0.000004255 -0.000000367 -0.000007451 3 1 -0.000002273 -0.000006018 -0.000001038 4 6 0.000016111 -0.000000096 -0.000034541 5 1 -0.000005155 -0.000000015 0.000007422 6 6 -0.000001624 -0.000024853 0.000014138 7 1 -0.000002299 0.000006023 -0.000001035 8 1 0.000004228 0.000000347 -0.000007469 9 6 0.000001655 -0.000024885 -0.000014106 10 1 -0.000004260 0.000000353 0.000007456 11 1 0.000002283 0.000006053 0.000001021 12 6 -0.000016020 -0.000000048 0.000034560 13 1 0.000005161 0.000000003 -0.000007464 14 6 0.000001562 0.000024865 -0.000014180 15 1 0.000002308 -0.000006012 0.000001050 16 1 -0.000004212 -0.000000341 0.000007464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034560 RMS 0.000011924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022246 RMS 0.000005433 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 R4 R12 R6 R14 1 -0.56421 0.56421 0.11339 0.11339 -0.11339 R3 D4 D36 D16 D38 1 -0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 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 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 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 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A22 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 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 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D2 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D3 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D4 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D5 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D6 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D7 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D8 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D9 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D10 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D11 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D12 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 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 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D18 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D19 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D20 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D23 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D24 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D25 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D26 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D27 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D28 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D29 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D30 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D33 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D35 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D36 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D40 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.696279D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -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(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -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(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.7501 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,9) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,9) 97.7501 -DE/DX = 0.0 ! ! A16 A(6,9,10) 97.7501 -DE/DX = 0.0 ! ! A17 A(6,9,11) 102.3892 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.2537 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(1,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -163.6147 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 41.4283 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -22.621 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.5779 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 89.7736 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -67.3099 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.1943 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 171.3591 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.5253 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -58.9705 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.1943 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.021 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.5253 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -67.3099 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.578 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 65.1833 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 22.621 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 163.6147 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -89.7736 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 67.3099 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.5253 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.021 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.1943 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 58.9705 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.5253 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -171.3591 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.1943 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 67.3099 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -89.7736 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 65.1833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 163.6148 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -41.4283 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 22.621 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.5779 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.578 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 89.7736 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6211 -DE/DX = 0.0 ! ! 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 11:17:14 2016.