Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6168. 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 15-Mar-2014 ****************************************** %rwf=Guessed TS chair.rwf %nosave %chk=H:\Physicial computaional\b\3-21 G\Guessed TS chair.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.2797 1.80427 0. C 0.27769 1.41256 0. H -1.31737 0.82265 1.2785 H 0.19877 1.30013 2.12617 H 0.19877 1.30013 -2.12617 H -1.31737 0.82265 -1.2785 C -0.25677 0.97747 -1.20588 C -0.25677 0.97747 1.20588 H -1.2797 -1.80427 0. C -0.27769 -1.41256 0. H 1.31737 -0.82265 -1.2785 H -0.19877 -1.30013 -2.12617 H -0.19877 -1.30013 2.12617 H 1.31737 -0.82265 1.2785 C 0.25677 -0.97747 1.20588 C 0.25677 -0.97747 -1.20588 Add virtual bond connecting atoms C15 and C8 Dist= 3.82D+00. Add virtual bond connecting atoms C16 and C7 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.3889 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.3889 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(7,16) 2.0213 calculate D2E/DX2 analytically ! ! R9 R(8,15) 2.0213 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(10,15) 1.3889 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.3889 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0764 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(1,2,7) 118.1935 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 118.1935 calculate D2E/DX2 analytically ! ! A3 A(7,2,8) 120.5031 calculate D2E/DX2 analytically ! ! A4 A(2,7,5) 119.0487 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 118.9296 calculate D2E/DX2 analytically ! ! A6 A(2,7,16) 101.8418 calculate D2E/DX2 analytically ! ! A7 A(5,7,6) 113.7807 calculate D2E/DX2 analytically ! ! A8 A(5,7,16) 100.5096 calculate D2E/DX2 analytically ! ! A9 A(6,7,16) 96.3987 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 118.9296 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 119.0487 calculate D2E/DX2 analytically ! ! A12 A(2,8,15) 101.8418 calculate D2E/DX2 analytically ! ! A13 A(3,8,4) 113.7807 calculate D2E/DX2 analytically ! ! A14 A(3,8,15) 96.3987 calculate D2E/DX2 analytically ! ! A15 A(4,8,15) 100.5096 calculate D2E/DX2 analytically ! ! A16 A(9,10,15) 118.1935 calculate D2E/DX2 analytically ! ! A17 A(9,10,16) 118.1935 calculate D2E/DX2 analytically ! ! A18 A(15,10,16) 120.5031 calculate D2E/DX2 analytically ! ! A19 A(8,15,10) 101.8418 calculate D2E/DX2 analytically ! ! A20 A(8,15,13) 100.5096 calculate D2E/DX2 analytically ! ! A21 A(8,15,14) 96.3987 calculate D2E/DX2 analytically ! ! A22 A(10,15,13) 119.0487 calculate D2E/DX2 analytically ! ! A23 A(10,15,14) 118.9296 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 113.7807 calculate D2E/DX2 analytically ! ! A25 A(7,16,10) 101.8418 calculate D2E/DX2 analytically ! ! A26 A(7,16,11) 96.3987 calculate D2E/DX2 analytically ! ! A27 A(7,16,12) 100.5096 calculate D2E/DX2 analytically ! ! A28 A(10,16,11) 118.9296 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 119.0487 calculate D2E/DX2 analytically ! ! A30 A(11,16,12) 113.7807 calculate D2E/DX2 analytically ! ! D1 D(1,2,7,5) -18.014 calculate D2E/DX2 analytically ! ! D2 D(1,2,7,6) -164.5266 calculate D2E/DX2 analytically ! ! D3 D(1,2,7,16) 91.2329 calculate D2E/DX2 analytically ! ! D4 D(8,2,7,5) -177.724 calculate D2E/DX2 analytically ! ! D5 D(8,2,7,6) 35.7633 calculate D2E/DX2 analytically ! ! D6 D(8,2,7,16) -68.4771 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 164.5266 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,4) 18.014 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,15) -91.2329 calculate D2E/DX2 analytically ! ! D10 D(7,2,8,3) -35.7633 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,4) 177.724 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,15) 68.4771 calculate D2E/DX2 analytically ! ! D13 D(2,7,16,10) 54.98 calculate D2E/DX2 analytically ! ! D14 D(2,7,16,11) -66.4102 calculate D2E/DX2 analytically ! ! D15 D(2,7,16,12) 177.9004 calculate D2E/DX2 analytically ! ! D16 D(5,7,16,10) 177.9004 calculate D2E/DX2 analytically ! ! D17 D(5,7,16,11) 56.5101 calculate D2E/DX2 analytically ! ! D18 D(5,7,16,12) -59.1792 calculate D2E/DX2 analytically ! ! D19 D(6,7,16,10) -66.4102 calculate D2E/DX2 analytically ! ! D20 D(6,7,16,11) 172.1995 calculate D2E/DX2 analytically ! ! D21 D(6,7,16,12) 56.5101 calculate D2E/DX2 analytically ! ! D22 D(2,8,15,10) -54.98 calculate D2E/DX2 analytically ! ! D23 D(2,8,15,13) -177.9004 calculate D2E/DX2 analytically ! ! D24 D(2,8,15,14) 66.4102 calculate D2E/DX2 analytically ! ! D25 D(3,8,15,10) 66.4102 calculate D2E/DX2 analytically ! ! D26 D(3,8,15,13) -56.5101 calculate D2E/DX2 analytically ! ! D27 D(3,8,15,14) -172.1995 calculate D2E/DX2 analytically ! ! D28 D(4,8,15,10) -177.9004 calculate D2E/DX2 analytically ! ! D29 D(4,8,15,13) 59.1792 calculate D2E/DX2 analytically ! ! D30 D(4,8,15,14) -56.5101 calculate D2E/DX2 analytically ! ! D31 D(9,10,15,8) -91.2329 calculate D2E/DX2 analytically ! ! D32 D(9,10,15,13) 18.014 calculate D2E/DX2 analytically ! ! D33 D(9,10,15,14) 164.5266 calculate D2E/DX2 analytically ! ! D34 D(16,10,15,8) 68.4771 calculate D2E/DX2 analytically ! ! D35 D(16,10,15,13) 177.724 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,14) -35.7633 calculate D2E/DX2 analytically ! ! D37 D(9,10,16,7) 91.2329 calculate D2E/DX2 analytically ! ! D38 D(9,10,16,11) -164.5266 calculate D2E/DX2 analytically ! ! D39 D(9,10,16,12) -18.014 calculate D2E/DX2 analytically ! ! D40 D(15,10,16,7) -68.4771 calculate D2E/DX2 analytically ! ! D41 D(15,10,16,11) 35.7633 calculate D2E/DX2 analytically ! ! D42 D(15,10,16,12) -177.724 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 1 0 1.279698 1.804272 0.000000 2 6 0 0.277693 1.412562 0.000000 3 1 0 -1.317370 0.822645 1.278500 4 1 0 0.198769 1.300127 2.126168 5 1 0 0.198769 1.300127 -2.126168 6 1 0 -1.317370 0.822645 -1.278500 7 6 0 -0.256775 0.977469 -1.205882 8 6 0 -0.256775 0.977469 1.205882 9 1 0 -1.279698 -1.804272 0.000000 10 6 0 -0.277693 -1.412562 0.000000 11 1 0 1.317370 -0.822645 -1.278500 12 1 0 -0.198769 -1.300127 -2.126168 13 1 0 -0.198769 -1.300127 2.126168 14 1 0 1.317370 -0.822645 1.278500 15 6 0 0.256775 -0.977469 1.205882 16 6 0 0.256775 -0.977469 -1.205882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075849 0.000000 3 H 3.056618 2.127625 0.000000 4 H 2.437860 2.130601 1.801446 0.000000 5 H 2.437860 2.130601 3.757450 4.252336 0.000000 6 H 3.056618 2.127625 2.557000 3.757450 1.801446 7 C 2.120968 1.388925 2.705732 3.378489 1.076362 8 C 2.120968 1.388925 1.074293 1.076362 3.378489 9 H 4.424037 3.574002 2.921759 4.042741 4.042741 10 C 3.574002 2.879197 2.776984 3.479409 3.479409 11 H 2.921759 2.776984 4.023317 4.165236 2.544793 12 H 4.042741 3.479409 4.165236 5.000172 2.630468 13 H 4.042741 3.479409 2.544793 2.630468 5.000172 14 H 2.921759 2.776984 3.106257 2.544793 4.165236 15 C 3.199782 2.677094 2.392408 2.457180 4.036504 16 C 3.199782 2.677094 3.448260 4.036504 2.457180 6 7 8 9 10 6 H 0.000000 7 C 1.074293 0.000000 8 C 2.705732 2.411764 0.000000 9 H 2.921759 3.199782 3.199782 0.000000 10 C 2.776984 2.677094 2.677094 1.075849 0.000000 11 H 3.106257 2.392408 3.448260 3.056618 2.127625 12 H 2.544793 2.457180 4.036504 2.437860 2.130601 13 H 4.165236 4.036504 2.457180 2.437860 2.130601 14 H 4.023317 3.448260 2.392408 3.056618 2.127625 15 C 3.448260 3.146763 2.021265 2.120968 1.388925 16 C 2.392408 2.021265 3.146763 2.120968 1.388925 11 12 13 14 15 11 H 0.000000 12 H 1.801446 0.000000 13 H 3.757450 4.252336 0.000000 14 H 2.557000 3.757450 1.801446 0.000000 15 C 2.705732 3.378489 1.076362 1.074293 0.000000 16 C 1.074293 1.076362 3.378489 2.705732 2.411764 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263858 1.815403 0.000000 2 6 0 0.265320 1.414938 0.000000 3 1 0 -1.324519 0.811084 1.278500 4 1 0 0.187383 1.301817 2.126168 5 1 0 0.187383 1.301817 -2.126168 6 1 0 -1.324519 0.811084 -1.278500 7 6 0 -0.265320 0.975184 -1.205882 8 6 0 -0.265320 0.975184 1.205882 9 1 0 -1.263858 -1.815403 0.000000 10 6 0 -0.265320 -1.414938 0.000000 11 1 0 1.324519 -0.811084 -1.278500 12 1 0 -0.187383 -1.301817 -2.126168 13 1 0 -0.187383 -1.301817 2.126168 14 1 0 1.324519 -0.811084 1.278500 15 6 0 0.265320 -0.975184 1.205882 16 6 0 0.265320 -0.975184 -1.205882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915865 4.0325379 2.4714837 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582063497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 2.84D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Physicial computaional\b\3-21 G\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.554462598 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.29D-01 2.10D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.15D-02 8.92D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 9.79D-04 5.98D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.78D-05 8.14D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.57D-07 6.15D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.83D-10 3.80D-06. 15 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.93D-12 2.47D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 4.13D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 108 with 15 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (BG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18065 -10.18065 -10.18064 -10.18064 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80951 -0.75422 -0.69861 -0.63356 Alpha occ. eigenvalues -- -0.55685 -0.54560 -0.47458 -0.45424 -0.43564 Alpha occ. eigenvalues -- -0.40553 -0.37418 -0.36273 -0.35924 -0.35149 Alpha occ. eigenvalues -- -0.33795 -0.25122 -0.19880 Alpha virt. eigenvalues -- 0.00335 0.05019 0.11096 0.11477 0.13340 Alpha virt. eigenvalues -- 0.14408 0.15291 0.15850 0.19322 0.19529 Alpha virt. eigenvalues -- 0.20358 0.20549 0.22951 0.31527 0.32013 Alpha virt. eigenvalues -- 0.36232 0.36555 0.50418 0.50716 0.51339 Alpha virt. eigenvalues -- 0.52545 0.57452 0.57515 0.60766 0.63226 Alpha virt. eigenvalues -- 0.63418 0.65716 0.67291 0.73313 0.75335 Alpha virt. eigenvalues -- 0.80031 0.81756 0.82571 0.85366 0.87089 Alpha virt. eigenvalues -- 0.87621 0.88479 0.91297 0.95033 0.95371 Alpha virt. eigenvalues -- 0.96030 0.97150 0.99103 1.07690 1.17165 Alpha virt. eigenvalues -- 1.18951 1.22740 1.23542 1.38047 1.39800 Alpha virt. eigenvalues -- 1.41899 1.54303 1.56262 1.56264 1.73310 Alpha virt. eigenvalues -- 1.74420 1.74808 1.79701 1.81759 1.90144 Alpha virt. eigenvalues -- 1.99380 2.02606 2.04787 2.07362 2.08731 Alpha virt. eigenvalues -- 2.10265 2.24442 2.27065 2.27313 2.27732 Alpha virt. eigenvalues -- 2.30237 2.30991 2.33055 2.50950 2.54288 Alpha virt. eigenvalues -- 2.60307 2.60541 2.77930 2.81396 2.86889 Alpha virt. eigenvalues -- 2.89833 4.17418 4.27044 4.28255 4.41821 Alpha virt. eigenvalues -- 4.42255 4.51008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.617807 0.379957 0.005996 -0.007557 -0.007557 0.005996 2 C 0.379957 4.785364 -0.033429 -0.028242 -0.028242 -0.033429 3 H 0.005996 -0.033429 0.571779 -0.042480 -0.000096 0.005313 4 H -0.007557 -0.028242 -0.042480 0.574750 -0.000231 -0.000096 5 H -0.007557 -0.028242 -0.000096 -0.000231 0.574750 -0.042480 6 H 0.005996 -0.033429 0.005313 -0.000096 -0.042480 0.571779 7 C -0.054921 0.566807 -0.009270 0.005825 0.362165 0.377026 8 C -0.054921 0.566807 0.377026 0.362165 0.005825 -0.009270 9 H 0.000027 -0.000373 0.001550 -0.000045 -0.000045 0.001550 10 C -0.000373 -0.052354 -0.006968 0.001935 0.001935 -0.006968 11 H 0.001550 -0.006968 0.000080 -0.000044 -0.002028 0.002257 12 H -0.000045 0.001935 -0.000044 -0.000002 -0.000771 -0.002028 13 H -0.000045 0.001935 -0.002028 -0.000771 -0.000002 -0.000044 14 H 0.001550 -0.006968 0.002257 -0.002028 -0.000044 0.000080 15 C -0.001119 -0.038261 -0.020600 -0.008716 0.000595 -0.000203 16 C -0.001119 -0.038261 -0.000203 0.000595 -0.008716 -0.020600 7 8 9 10 11 12 1 H -0.054921 -0.054921 0.000027 -0.000373 0.001550 -0.000045 2 C 0.566807 0.566807 -0.000373 -0.052354 -0.006968 0.001935 3 H -0.009270 0.377026 0.001550 -0.006968 0.000080 -0.000044 4 H 0.005825 0.362165 -0.000045 0.001935 -0.000044 -0.000002 5 H 0.362165 0.005825 -0.000045 0.001935 -0.002028 -0.000771 6 H 0.377026 -0.009270 0.001550 -0.006968 0.002257 -0.002028 7 C 5.088456 -0.046276 -0.001119 -0.038261 -0.020600 -0.008716 8 C -0.046276 5.088456 -0.001119 -0.038261 -0.000203 0.000595 9 H -0.001119 -0.001119 0.617807 0.379957 0.005996 -0.007557 10 C -0.038261 -0.038261 0.379957 4.785364 -0.033429 -0.028242 11 H -0.020600 -0.000203 0.005996 -0.033429 0.571779 -0.042480 12 H -0.008716 0.000595 -0.007557 -0.028242 -0.042480 0.574750 13 H 0.000595 -0.008716 -0.007557 -0.028242 -0.000096 -0.000231 14 H -0.000203 -0.020600 0.005996 -0.033429 0.005313 -0.000096 15 C -0.023439 0.137239 -0.054921 0.566807 -0.009270 0.005825 16 C 0.137239 -0.023439 -0.054921 0.566807 0.377026 0.362165 13 14 15 16 1 H -0.000045 0.001550 -0.001119 -0.001119 2 C 0.001935 -0.006968 -0.038261 -0.038261 3 H -0.002028 0.002257 -0.020600 -0.000203 4 H -0.000771 -0.002028 -0.008716 0.000595 5 H -0.000002 -0.000044 0.000595 -0.008716 6 H -0.000044 0.000080 -0.000203 -0.020600 7 C 0.000595 -0.000203 -0.023439 0.137239 8 C -0.008716 -0.020600 0.137239 -0.023439 9 H -0.007557 0.005996 -0.054921 -0.054921 10 C -0.028242 -0.033429 0.566807 0.566807 11 H -0.000096 0.005313 -0.009270 0.377026 12 H -0.000231 -0.000096 0.005825 0.362165 13 H 0.574750 -0.042480 0.362165 0.005825 14 H -0.042480 0.571779 0.377026 -0.009270 15 C 0.362165 0.377026 5.088456 -0.046276 16 C 0.005825 -0.009270 -0.046276 5.088456 Mulliken charges: 1 1 H 0.114775 2 C -0.036279 3 H 0.151117 4 H 0.144942 5 H 0.144942 6 H 0.151117 7 C -0.335308 8 C -0.335308 9 H 0.114775 10 C -0.036279 11 H 0.151117 12 H 0.144942 13 H 0.144942 14 H 0.151117 15 C -0.335308 16 C -0.335308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.078496 7 C -0.039248 8 C -0.039248 10 C 0.078496 15 C -0.039248 16 C -0.039248 APT charges: 1 1 H 0.421658 2 C -0.409576 3 H 0.367372 4 H 0.496737 5 H 0.496737 6 H 0.367372 7 C -0.870151 8 C -0.870151 9 H 0.421658 10 C -0.409576 11 H 0.367372 12 H 0.496737 13 H 0.496737 14 H 0.367372 15 C -0.870151 16 C -0.870151 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.012082 7 C -0.006041 8 C -0.006041 10 C 0.012082 15 C -0.006041 16 C -0.006041 Electronic spatial extent (au): = 567.6224 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= -36.1676 YY= -42.1757 ZZ= -35.4616 XY= 1.7608 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7674 YY= -4.2407 ZZ= 2.4733 XY= 1.7608 XZ= 0.0000 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= -90.8290 YYYY= -385.4233 ZZZZ= -312.3809 XXXY= 2.6494 XXXZ= 0.0000 YYYX= 11.8284 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1469 XXZZ= -69.1989 YYZZ= -110.9168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8862 N-N= 2.317582063497D+02 E-N=-1.005911539093D+03 KE= 2.325128404404D+02 Symmetry AG KE= 7.508318923810D+01 Symmetry BG KE= 3.963754595827D+01 Symmetry AU KE= 4.169229050248D+01 Symmetry BU KE= 7.609981474159D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.347 11.156 124.061 0.000 0.000 121.040 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 1 0.009829772 0.002575999 0.000000000 2 6 -0.004016599 0.009145716 0.000000000 3 1 -0.009211007 -0.000668176 0.000966373 4 1 0.002669699 0.003713576 0.007755319 5 1 0.002669699 0.003713576 -0.007755319 6 1 -0.009211007 -0.000668176 -0.000966373 7 6 0.004155578 -0.005865383 -0.002706992 8 6 0.004155578 -0.005865383 0.002706992 9 1 -0.009829772 -0.002575999 0.000000000 10 6 0.004016599 -0.009145716 0.000000000 11 1 0.009211007 0.000668176 -0.000966373 12 1 -0.002669699 -0.003713576 -0.007755319 13 1 -0.002669699 -0.003713576 0.007755319 14 1 0.009211007 0.000668176 0.000966373 15 6 -0.004155578 0.005865383 0.002706992 16 6 -0.004155578 0.005865383 -0.002706992 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829772 RMS 0.005226566 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012879396 RMS 0.004220932 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 --- -0.03843 0.00491 0.00825 0.00999 0.01196 Eigenvalues --- 0.01536 0.02513 0.02618 0.03855 0.03975 Eigenvalues --- 0.04154 0.04304 0.05335 0.05409 0.05425 Eigenvalues --- 0.05608 0.05686 0.05844 0.06157 0.06832 Eigenvalues --- 0.06979 0.07274 0.08287 0.10895 0.11937 Eigenvalues --- 0.13775 0.14630 0.15277 0.37558 0.37940 Eigenvalues --- 0.38062 0.38125 0.38128 0.38240 0.38243 Eigenvalues --- 0.38578 0.38655 0.38706 0.38918 0.45662 Eigenvalues --- 0.49362 0.52081 Eigenvectors required to have negative eigenvalues: R8 R9 D35 D11 D42 1 -0.56431 0.56431 -0.11344 -0.11344 -0.11344 D4 D32 D8 D39 D1 1 -0.11344 -0.11055 -0.11055 -0.11055 -0.11055 RFO step: Lambda0=0.000000000D+00 Lambda=-4.49847275D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01626667 RMS(Int)= 0.00046879 Iteration 2 RMS(Cart)= 0.00034489 RMS(Int)= 0.00028471 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00028471 ClnCor: largest displacement from symmetrization is 9.18D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01010 0.00000 0.02608 0.02608 2.05914 R2 2.62469 0.01288 0.00000 0.02885 0.02885 2.65354 R3 2.62469 0.01288 0.00000 0.02885 0.02885 2.65354 R4 2.03012 0.00925 0.00000 0.02468 0.02468 2.05480 R5 2.03403 0.00888 0.00000 0.02349 0.02349 2.05752 R6 2.03403 0.00888 0.00000 0.02349 0.02349 2.05752 R7 2.03012 0.00925 0.00000 0.02468 0.02468 2.05480 R8 3.81964 0.00280 0.00000 -0.04502 -0.04502 3.77462 R9 3.81964 0.00280 0.00000 -0.04502 -0.04502 3.77462 R10 2.03306 0.01010 0.00000 0.02608 0.02608 2.05914 R11 2.62469 0.01288 0.00000 0.02885 0.02885 2.65354 R12 2.62469 0.01288 0.00000 0.02885 0.02885 2.65354 R13 2.03012 0.00925 0.00000 0.02468 0.02468 2.05480 R14 2.03403 0.00888 0.00000 0.02349 0.02349 2.05752 R15 2.03403 0.00888 0.00000 0.02349 0.02349 2.05752 R16 2.03012 0.00925 0.00000 0.02468 0.02468 2.05480 A1 2.06287 -0.00026 0.00000 -0.00639 -0.00676 2.05610 A2 2.06287 -0.00026 0.00000 -0.00639 -0.00676 2.05610 A3 2.10318 0.00020 0.00000 -0.00421 -0.00484 2.09833 A4 2.07779 0.00003 0.00000 -0.00742 -0.00814 2.06965 A5 2.07571 -0.00036 0.00000 -0.01137 -0.01191 2.06380 A6 1.77747 0.00057 0.00000 0.02107 0.02106 1.79853 A7 1.98585 -0.00037 0.00000 -0.01409 -0.01467 1.97118 A8 1.75422 0.00090 0.00000 0.02515 0.02515 1.77937 A9 1.68247 -0.00023 0.00000 0.01220 0.01234 1.69482 A10 2.07571 -0.00036 0.00000 -0.01137 -0.01191 2.06380 A11 2.07779 0.00003 0.00000 -0.00742 -0.00814 2.06965 A12 1.77747 0.00057 0.00000 0.02107 0.02106 1.79853 A13 1.98585 -0.00037 0.00000 -0.01409 -0.01467 1.97118 A14 1.68247 -0.00023 0.00000 0.01220 0.01234 1.69482 A15 1.75422 0.00090 0.00000 0.02515 0.02515 1.77937 A16 2.06287 -0.00026 0.00000 -0.00639 -0.00676 2.05610 A17 2.06287 -0.00026 0.00000 -0.00639 -0.00676 2.05610 A18 2.10318 0.00020 0.00000 -0.00421 -0.00484 2.09833 A19 1.77747 0.00057 0.00000 0.02107 0.02106 1.79853 A20 1.75422 0.00090 0.00000 0.02515 0.02515 1.77937 A21 1.68247 -0.00023 0.00000 0.01220 0.01234 1.69482 A22 2.07779 0.00003 0.00000 -0.00742 -0.00814 2.06965 A23 2.07571 -0.00036 0.00000 -0.01137 -0.01191 2.06380 A24 1.98585 -0.00037 0.00000 -0.01409 -0.01467 1.97118 A25 1.77747 0.00057 0.00000 0.02107 0.02106 1.79853 A26 1.68247 -0.00023 0.00000 0.01220 0.01234 1.69482 A27 1.75422 0.00090 0.00000 0.02515 0.02515 1.77937 A28 2.07571 -0.00036 0.00000 -0.01137 -0.01191 2.06380 A29 2.07779 0.00003 0.00000 -0.00742 -0.00814 2.06965 A30 1.98585 -0.00037 0.00000 -0.01409 -0.01467 1.97118 D1 -0.31440 -0.00132 0.00000 -0.05674 -0.05652 -0.37092 D2 -2.87153 0.00011 0.00000 0.00841 0.00822 -2.86331 D3 1.59232 0.00016 0.00000 -0.01528 -0.01524 1.57707 D4 -3.10187 -0.00026 0.00000 -0.00202 -0.00186 -3.10373 D5 0.62419 0.00117 0.00000 0.06313 0.06287 0.68706 D6 -1.19515 0.00122 0.00000 0.03944 0.03942 -1.15574 D7 2.87153 -0.00011 0.00000 -0.00841 -0.00822 2.86331 D8 0.31440 0.00132 0.00000 0.05674 0.05652 0.37092 D9 -1.59232 -0.00016 0.00000 0.01528 0.01524 -1.57707 D10 -0.62419 -0.00117 0.00000 -0.06313 -0.06287 -0.68706 D11 3.10187 0.00026 0.00000 0.00202 0.00186 3.10373 D12 1.19515 -0.00122 0.00000 -0.03944 -0.03942 1.15574 D13 0.95958 -0.00068 0.00000 -0.01236 -0.01263 0.94696 D14 -1.15908 -0.00038 0.00000 -0.00966 -0.00982 -1.16890 D15 3.10495 -0.00012 0.00000 -0.00357 -0.00360 3.10135 D16 3.10495 -0.00012 0.00000 -0.00357 -0.00360 3.10135 D17 0.98629 0.00019 0.00000 -0.00088 -0.00079 0.98550 D18 -1.03287 0.00045 0.00000 0.00522 0.00543 -1.02744 D19 -1.15908 -0.00038 0.00000 -0.00966 -0.00982 -1.16890 D20 3.00545 -0.00007 0.00000 -0.00697 -0.00701 2.99843 D21 0.98629 0.00019 0.00000 -0.00088 -0.00079 0.98550 D22 -0.95958 0.00068 0.00000 0.01236 0.01263 -0.94696 D23 -3.10495 0.00012 0.00000 0.00357 0.00360 -3.10135 D24 1.15908 0.00038 0.00000 0.00966 0.00982 1.16890 D25 1.15908 0.00038 0.00000 0.00966 0.00982 1.16890 D26 -0.98629 -0.00019 0.00000 0.00088 0.00079 -0.98550 D27 -3.00545 0.00007 0.00000 0.00697 0.00701 -2.99843 D28 -3.10495 0.00012 0.00000 0.00357 0.00360 -3.10135 D29 1.03287 -0.00045 0.00000 -0.00522 -0.00543 1.02744 D30 -0.98629 -0.00019 0.00000 0.00088 0.00079 -0.98550 D31 -1.59232 -0.00016 0.00000 0.01528 0.01524 -1.57707 D32 0.31440 0.00132 0.00000 0.05674 0.05652 0.37092 D33 2.87153 -0.00011 0.00000 -0.00841 -0.00822 2.86331 D34 1.19515 -0.00122 0.00000 -0.03944 -0.03942 1.15574 D35 3.10187 0.00026 0.00000 0.00202 0.00186 3.10373 D36 -0.62419 -0.00117 0.00000 -0.06313 -0.06287 -0.68706 D37 1.59232 0.00016 0.00000 -0.01528 -0.01524 1.57707 D38 -2.87153 0.00011 0.00000 0.00841 0.00822 -2.86331 D39 -0.31440 -0.00132 0.00000 -0.05674 -0.05652 -0.37092 D40 -1.19515 0.00122 0.00000 0.03944 0.03942 -1.15574 D41 0.62419 0.00117 0.00000 0.06313 0.06287 0.68706 D42 -3.10187 -0.00026 0.00000 -0.00202 -0.00186 -3.10373 Item Value Threshold Converged? Maximum Force 0.012879 0.000450 NO RMS Force 0.004221 0.000300 NO Maximum Displacement 0.035864 0.001800 NO RMS Displacement 0.016128 0.001200 NO Predicted change in Energy=-2.377769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.292566 1.818067 0.000000 2 6 0 0.274350 1.430036 0.000000 3 1 0 -1.325755 0.827572 1.294613 4 1 0 0.200185 1.316258 2.145147 5 1 0 0.200185 1.316258 -2.145147 6 1 0 -1.325755 0.827572 -1.294613 7 6 0 -0.250129 0.966892 -1.217445 8 6 0 -0.250129 0.966892 1.217445 9 1 0 -1.292566 -1.818067 0.000000 10 6 0 -0.274350 -1.430036 0.000000 11 1 0 1.325755 -0.827572 -1.294613 12 1 0 -0.200185 -1.316258 -2.145147 13 1 0 -0.200185 -1.316258 2.145147 14 1 0 1.325755 -0.827572 1.294613 15 6 0 0.250129 -0.966892 1.217445 16 6 0 0.250129 -0.966892 -1.217445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089648 0.000000 3 H 3.084268 2.144603 0.000000 4 H 2.459017 2.149442 1.814032 0.000000 5 H 2.459017 2.149442 3.794635 4.290293 0.000000 6 H 3.084268 2.144603 2.589226 3.794635 1.814032 7 C 2.141630 1.404190 2.736205 3.410551 1.088793 8 C 2.141630 1.404190 1.087353 1.088793 3.410551 9 H 4.461433 3.606300 2.945595 4.080926 4.080926 10 C 3.606300 2.912229 2.806825 3.516954 3.516954 11 H 2.945595 2.806825 4.058829 4.206526 2.566383 12 H 4.080926 3.516954 4.206526 5.049461 2.662787 13 H 4.080926 3.516954 2.566383 2.662787 5.049461 14 H 2.945595 2.806825 3.125701 2.566383 4.206526 15 C 3.213230 2.688498 2.389449 2.464934 4.064762 16 C 3.213230 2.688498 3.466114 4.064762 2.464934 6 7 8 9 10 6 H 0.000000 7 C 1.087353 0.000000 8 C 2.736205 2.434889 0.000000 9 H 2.945595 3.213230 3.213230 0.000000 10 C 2.806825 2.688498 2.688498 1.089648 0.000000 11 H 3.125701 2.389449 3.466114 3.084268 2.144603 12 H 2.566383 2.464934 4.064762 2.459017 2.149442 13 H 4.206526 4.064762 2.464934 2.459017 2.149442 14 H 4.058829 3.466114 2.389449 3.084268 2.144603 15 C 3.466114 3.149360 1.997444 2.141630 1.404190 16 C 2.389449 1.997444 3.149360 2.141630 1.404190 11 12 13 14 15 11 H 0.000000 12 H 1.814032 0.000000 13 H 3.794635 4.290293 0.000000 14 H 2.589226 3.794635 1.814032 0.000000 15 C 2.736205 3.410551 1.088793 1.087353 0.000000 16 C 1.087353 1.088793 3.410551 2.736205 2.434889 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.274130 1.831035 0.000000 2 6 0 0.259886 1.432735 0.000000 3 1 0 -1.334049 0.814134 1.294613 4 1 0 0.186875 1.318214 2.145147 5 1 0 0.186875 1.318214 -2.145147 6 1 0 -1.334049 0.814134 -1.294613 7 6 0 -0.259886 0.964316 -1.217445 8 6 0 -0.259886 0.964316 1.217445 9 1 0 -1.274130 -1.831035 0.000000 10 6 0 -0.259886 -1.432735 0.000000 11 1 0 1.334049 -0.814134 -1.294613 12 1 0 -0.186875 -1.318214 -2.145147 13 1 0 -0.186875 -1.318214 2.145147 14 1 0 1.334049 -0.814134 1.294613 15 6 0 0.259886 -0.964316 1.217445 16 6 0 0.259886 -0.964316 -1.217445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176128 4.0177590 2.4435626 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1939673233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 3.08D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Physicial computaional\b\3-21 G\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000809 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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 symmetry-blocked form, NReq=23377770. 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) = -234.556902273 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000608564 -0.000123886 0.000000000 2 6 -0.000791301 0.001456178 0.000000000 3 1 -0.000503031 0.000137127 0.000149989 4 1 0.000025999 0.000277706 0.000398811 5 1 0.000025999 0.000277706 -0.000398811 6 1 -0.000503031 0.000137127 -0.000149989 7 6 0.000736256 -0.001327949 -0.000256051 8 6 0.000736256 -0.001327949 0.000256051 9 1 -0.000608564 0.000123886 0.000000000 10 6 0.000791301 -0.001456178 0.000000000 11 1 0.000503031 -0.000137127 -0.000149989 12 1 -0.000025999 -0.000277706 -0.000398811 13 1 -0.000025999 -0.000277706 0.000398811 14 1 0.000503031 -0.000137127 0.000149989 15 6 -0.000736256 0.001327949 0.000256051 16 6 -0.000736256 0.001327949 -0.000256051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456178 RMS 0.000610220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883735 RMS 0.000271744 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 --- -0.03842 0.00491 0.00872 0.01044 0.01196 Eigenvalues --- 0.01539 0.02513 0.02618 0.03853 0.03973 Eigenvalues --- 0.04152 0.04308 0.05334 0.05406 0.05429 Eigenvalues --- 0.05604 0.05684 0.05843 0.06160 0.06827 Eigenvalues --- 0.06976 0.07271 0.08311 0.10887 0.11917 Eigenvalues --- 0.13762 0.14629 0.15266 0.37555 0.37940 Eigenvalues --- 0.37980 0.38125 0.38128 0.38231 0.38240 Eigenvalues --- 0.38511 0.38578 0.38655 0.38917 0.45659 Eigenvalues --- 0.49361 0.51634 Eigenvectors required to have negative eigenvalues: R8 R9 D35 D11 D42 1 0.56597 -0.56597 0.11140 0.11140 0.11140 D4 D32 D8 D39 D1 1 0.11140 0.10821 0.10821 0.10821 0.10821 RFO step: Lambda0=0.000000000D+00 Lambda=-1.36070190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00581433 RMS(Int)= 0.00007111 Iteration 2 RMS(Cart)= 0.00005129 RMS(Int)= 0.00005106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005106 ClnCor: largest displacement from symmetrization is 8.38D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00053 0.00000 0.00179 0.00179 2.06092 R2 2.65354 0.00088 0.00000 0.00515 0.00515 2.65868 R3 2.65354 0.00088 0.00000 0.00515 0.00515 2.65868 R4 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R5 2.05752 0.00044 0.00000 0.00198 0.00198 2.05950 R6 2.05752 0.00044 0.00000 0.00198 0.00198 2.05950 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 3.77462 -0.00028 0.00000 -0.04630 -0.04630 3.72832 R9 3.77462 -0.00028 0.00000 -0.04630 -0.04630 3.72832 R10 2.05914 0.00053 0.00000 0.00179 0.00179 2.06092 R11 2.65354 0.00088 0.00000 0.00515 0.00515 2.65868 R12 2.65354 0.00088 0.00000 0.00515 0.00515 2.65868 R13 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R14 2.05752 0.00044 0.00000 0.00198 0.00198 2.05950 R15 2.05752 0.00044 0.00000 0.00198 0.00198 2.05950 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.05610 -0.00006 0.00000 -0.00241 -0.00248 2.05362 A2 2.05610 -0.00006 0.00000 -0.00241 -0.00248 2.05362 A3 2.09833 0.00004 0.00000 -0.00396 -0.00410 2.09423 A4 2.06965 0.00001 0.00000 -0.00462 -0.00471 2.06494 A5 2.06380 -0.00007 0.00000 -0.00415 -0.00429 2.05951 A6 1.79853 0.00009 0.00000 0.00868 0.00870 1.80723 A7 1.97118 -0.00008 0.00000 -0.00641 -0.00651 1.96468 A8 1.77937 0.00009 0.00000 0.00659 0.00660 1.78597 A9 1.69482 0.00005 0.00000 0.00925 0.00926 1.70408 A10 2.06380 -0.00007 0.00000 -0.00415 -0.00429 2.05951 A11 2.06965 0.00001 0.00000 -0.00462 -0.00471 2.06494 A12 1.79853 0.00009 0.00000 0.00868 0.00870 1.80723 A13 1.97118 -0.00008 0.00000 -0.00641 -0.00651 1.96468 A14 1.69482 0.00005 0.00000 0.00925 0.00926 1.70408 A15 1.77937 0.00009 0.00000 0.00659 0.00660 1.78597 A16 2.05610 -0.00006 0.00000 -0.00241 -0.00248 2.05362 A17 2.05610 -0.00006 0.00000 -0.00241 -0.00248 2.05362 A18 2.09833 0.00004 0.00000 -0.00396 -0.00410 2.09423 A19 1.79853 0.00009 0.00000 0.00868 0.00870 1.80723 A20 1.77937 0.00009 0.00000 0.00659 0.00660 1.78597 A21 1.69482 0.00005 0.00000 0.00925 0.00926 1.70408 A22 2.06965 0.00001 0.00000 -0.00462 -0.00471 2.06494 A23 2.06380 -0.00007 0.00000 -0.00415 -0.00429 2.05951 A24 1.97118 -0.00008 0.00000 -0.00641 -0.00651 1.96468 A25 1.79853 0.00009 0.00000 0.00868 0.00870 1.80723 A26 1.69482 0.00005 0.00000 0.00925 0.00926 1.70408 A27 1.77937 0.00009 0.00000 0.00659 0.00660 1.78597 A28 2.06380 -0.00007 0.00000 -0.00415 -0.00429 2.05951 A29 2.06965 0.00001 0.00000 -0.00462 -0.00471 2.06494 A30 1.97118 -0.00008 0.00000 -0.00641 -0.00651 1.96468 D1 -0.37092 -0.00025 0.00000 -0.02053 -0.02049 -0.39141 D2 -2.86331 0.00002 0.00000 0.00619 0.00616 -2.85715 D3 1.57707 -0.00007 0.00000 -0.00869 -0.00868 1.56839 D4 -3.10373 0.00001 0.00000 0.00352 0.00354 -3.10018 D5 0.68706 0.00028 0.00000 0.03025 0.03020 0.71726 D6 -1.15574 0.00019 0.00000 0.01537 0.01535 -1.14039 D7 2.86331 -0.00002 0.00000 -0.00619 -0.00616 2.85715 D8 0.37092 0.00025 0.00000 0.02053 0.02049 0.39141 D9 -1.57707 0.00007 0.00000 0.00869 0.00868 -1.56839 D10 -0.68706 -0.00028 0.00000 -0.03025 -0.03020 -0.71726 D11 3.10373 -0.00001 0.00000 -0.00352 -0.00354 3.10018 D12 1.15574 -0.00019 0.00000 -0.01537 -0.01535 1.14039 D13 0.94696 -0.00012 0.00000 -0.00341 -0.00342 0.94353 D14 -1.16890 -0.00008 0.00000 -0.00467 -0.00469 -1.17359 D15 3.10135 -0.00003 0.00000 -0.00223 -0.00223 3.09912 D16 3.10135 -0.00003 0.00000 -0.00223 -0.00223 3.09912 D17 0.98550 0.00001 0.00000 -0.00349 -0.00350 0.98200 D18 -1.02744 0.00006 0.00000 -0.00105 -0.00104 -1.02848 D19 -1.16890 -0.00008 0.00000 -0.00467 -0.00469 -1.17359 D20 2.99843 -0.00005 0.00000 -0.00593 -0.00596 2.99247 D21 0.98550 0.00001 0.00000 -0.00349 -0.00350 0.98200 D22 -0.94696 0.00012 0.00000 0.00341 0.00342 -0.94353 D23 -3.10135 0.00003 0.00000 0.00223 0.00223 -3.09912 D24 1.16890 0.00008 0.00000 0.00467 0.00469 1.17359 D25 1.16890 0.00008 0.00000 0.00467 0.00469 1.17359 D26 -0.98550 -0.00001 0.00000 0.00349 0.00350 -0.98200 D27 -2.99843 0.00005 0.00000 0.00593 0.00596 -2.99247 D28 -3.10135 0.00003 0.00000 0.00223 0.00223 -3.09912 D29 1.02744 -0.00006 0.00000 0.00105 0.00104 1.02848 D30 -0.98550 -0.00001 0.00000 0.00349 0.00350 -0.98200 D31 -1.57707 0.00007 0.00000 0.00869 0.00868 -1.56839 D32 0.37092 0.00025 0.00000 0.02053 0.02049 0.39141 D33 2.86331 -0.00002 0.00000 -0.00619 -0.00616 2.85715 D34 1.15574 -0.00019 0.00000 -0.01537 -0.01535 1.14039 D35 3.10373 -0.00001 0.00000 -0.00352 -0.00354 3.10018 D36 -0.68706 -0.00028 0.00000 -0.03025 -0.03020 -0.71726 D37 1.57707 -0.00007 0.00000 -0.00869 -0.00868 1.56839 D38 -2.86331 0.00002 0.00000 0.00619 0.00616 -2.85715 D39 -0.37092 -0.00025 0.00000 -0.02053 -0.02049 -0.39141 D40 -1.15574 0.00019 0.00000 0.01537 0.01535 -1.14039 D41 0.68706 0.00028 0.00000 0.03025 0.03020 0.71726 D42 -3.10373 0.00001 0.00000 0.00352 0.00354 -3.10018 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.022545 0.001800 NO RMS Displacement 0.005807 0.001200 NO Predicted change in Energy=-6.890928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.292354 1.814341 0.000000 2 6 0 0.271789 1.429837 0.000000 3 1 0 -1.325113 0.825246 1.298735 4 1 0 0.201304 1.311529 2.145375 5 1 0 0.201304 1.311529 -2.145375 6 1 0 -1.325113 0.825246 -1.298735 7 6 0 -0.247330 0.954962 -1.218367 8 6 0 -0.247330 0.954962 1.218367 9 1 0 -1.292354 -1.814341 0.000000 10 6 0 -0.271789 -1.429837 0.000000 11 1 0 1.325113 -0.825246 -1.298735 12 1 0 -0.201304 -1.311529 -2.145375 13 1 0 -0.201304 -1.311529 2.145375 14 1 0 1.325113 -0.825246 1.298735 15 6 0 0.247330 -0.954962 1.218367 16 6 0 0.247330 -0.954962 -1.218367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090594 0.000000 3 H 3.084826 2.145306 0.000000 4 H 2.458830 2.149791 1.811966 0.000000 5 H 2.458830 2.149791 3.798462 4.290750 0.000000 6 H 3.084826 2.145306 2.597469 3.798462 1.811966 7 C 2.143263 1.406914 2.741212 3.412209 1.089842 8 C 2.143263 1.406914 1.088532 1.089842 3.412209 9 H 4.455114 3.601559 2.941973 4.074888 4.074888 10 C 3.601559 2.910878 2.807419 3.513052 3.513052 11 H 2.941973 2.807419 4.061363 4.206025 2.558428 12 H 4.074888 3.513052 4.206025 5.045103 2.653775 13 H 4.074888 3.513052 2.558428 2.653775 5.045103 14 H 2.941973 2.807419 3.122150 2.558428 4.206025 15 C 3.200865 2.678112 2.376589 2.449172 4.056336 16 C 3.200865 2.678112 3.460855 4.056336 2.449172 6 7 8 9 10 6 H 0.000000 7 C 1.088532 0.000000 8 C 2.741212 2.436734 0.000000 9 H 2.941973 3.200865 3.200865 0.000000 10 C 2.807419 2.678112 2.678112 1.090594 0.000000 11 H 3.122150 2.376589 3.460855 3.084826 2.145306 12 H 2.558428 2.449172 4.056336 2.458830 2.149791 13 H 4.206025 4.056336 2.449172 2.458830 2.149791 14 H 4.061363 3.460855 2.376589 3.084826 2.145306 15 C 3.460855 3.135311 1.972942 2.143263 1.406914 16 C 2.376589 1.972942 3.135311 2.143263 1.406914 11 12 13 14 15 11 H 0.000000 12 H 1.811966 0.000000 13 H 3.798462 4.290750 0.000000 14 H 2.597469 3.798462 1.811966 0.000000 15 C 2.741212 3.412209 1.089842 1.088532 0.000000 16 C 1.088532 1.089842 3.412209 2.741212 2.436734 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273678 1.827500 0.000000 2 6 0 0.257111 1.432549 0.000000 3 1 0 -1.333507 0.811613 1.298735 4 1 0 0.187843 1.313524 2.145375 5 1 0 0.187843 1.313524 -2.145375 6 1 0 -1.333507 0.811613 -1.298735 7 6 0 -0.257111 0.952376 -1.218367 8 6 0 -0.257111 0.952376 1.218367 9 1 0 -1.273678 -1.827500 0.000000 10 6 0 -0.257111 -1.432549 0.000000 11 1 0 1.333507 -0.811613 -1.298735 12 1 0 -0.187843 -1.313524 -2.145375 13 1 0 -0.187843 -1.313524 2.145375 14 1 0 1.333507 -0.811613 1.298735 15 6 0 0.257111 -0.952376 1.218367 16 6 0 0.257111 -0.952376 -1.218367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155486 4.0601607 2.4560915 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5346725830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Physicial computaional\b\3-21 G\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000350 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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 symmetry-blocked form, NReq=23377770. 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) = -234.556980508 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000032747 -0.000061185 0.000000000 2 6 0.000058460 0.000194416 0.000000000 3 1 0.000020653 0.000031302 0.000027965 4 1 -0.000025805 -0.000004664 -0.000018642 5 1 -0.000025805 -0.000004664 0.000018642 6 1 0.000020653 0.000031302 -0.000027965 7 6 0.000017609 -0.000201189 -0.000161270 8 6 0.000017609 -0.000201189 0.000161270 9 1 0.000032747 0.000061185 0.000000000 10 6 -0.000058460 -0.000194416 0.000000000 11 1 -0.000020653 -0.000031302 -0.000027965 12 1 0.000025805 0.000004664 0.000018642 13 1 0.000025805 0.000004664 -0.000018642 14 1 -0.000020653 -0.000031302 0.000027965 15 6 -0.000017609 0.000201189 0.000161270 16 6 -0.000017609 0.000201189 -0.000161270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201189 RMS 0.000088050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174272 RMS 0.000044324 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 --- -0.03841 0.00491 0.00775 0.01002 0.01196 Eigenvalues --- 0.01538 0.02512 0.02617 0.03851 0.03972 Eigenvalues --- 0.04149 0.04306 0.05333 0.05403 0.05430 Eigenvalues --- 0.05601 0.05682 0.05841 0.06161 0.06823 Eigenvalues --- 0.06973 0.07269 0.08312 0.10877 0.11895 Eigenvalues --- 0.13747 0.14620 0.15254 0.37552 0.37940 Eigenvalues --- 0.37980 0.38125 0.38128 0.38232 0.38240 Eigenvalues --- 0.38515 0.38578 0.38655 0.38916 0.45656 Eigenvalues --- 0.49360 0.51503 Eigenvectors required to have negative eigenvalues: R8 R9 D35 D11 D42 1 -0.56633 0.56633 -0.11069 -0.11069 -0.11069 D4 D32 D8 D39 D1 1 -0.11069 -0.10735 -0.10735 -0.10735 -0.10735 RFO step: Lambda0=0.000000000D+00 Lambda=-4.26884568D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138519 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 3.88D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06092 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65868 0.00017 0.00000 0.00107 0.00107 2.65976 R3 2.65868 0.00017 0.00000 0.00107 0.00107 2.65976 R4 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R5 2.05950 -0.00003 0.00000 0.00007 0.00007 2.05958 R6 2.05950 -0.00003 0.00000 0.00007 0.00007 2.05958 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 3.72832 -0.00011 0.00000 -0.00996 -0.00996 3.71836 R9 3.72832 -0.00011 0.00000 -0.00996 -0.00996 3.71836 R10 2.06092 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65868 0.00017 0.00000 0.00107 0.00107 2.65976 R12 2.65868 0.00017 0.00000 0.00107 0.00107 2.65976 R13 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R14 2.05950 -0.00003 0.00000 0.00007 0.00007 2.05958 R15 2.05950 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A2 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A3 2.09423 0.00003 0.00000 -0.00064 -0.00065 2.09359 A4 2.06494 0.00002 0.00000 -0.00100 -0.00100 2.06394 A5 2.05951 -0.00001 0.00000 -0.00062 -0.00063 2.05888 A6 1.80723 0.00000 0.00000 0.00148 0.00148 1.80871 A7 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 A8 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A9 1.70408 0.00002 0.00000 0.00196 0.00196 1.70604 A10 2.05951 -0.00001 0.00000 -0.00062 -0.00063 2.05888 A11 2.06494 0.00002 0.00000 -0.00100 -0.00100 2.06394 A12 1.80723 0.00000 0.00000 0.00148 0.00148 1.80871 A13 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 A14 1.70408 0.00002 0.00000 0.00196 0.00196 1.70604 A15 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A16 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A17 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A18 2.09423 0.00003 0.00000 -0.00064 -0.00065 2.09359 A19 1.80723 0.00000 0.00000 0.00148 0.00148 1.80871 A20 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A21 1.70408 0.00002 0.00000 0.00196 0.00196 1.70604 A22 2.06494 0.00002 0.00000 -0.00100 -0.00100 2.06394 A23 2.05951 -0.00001 0.00000 -0.00062 -0.00063 2.05888 A24 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 A25 1.80723 0.00000 0.00000 0.00148 0.00148 1.80871 A26 1.70408 0.00002 0.00000 0.00196 0.00196 1.70604 A27 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A28 2.05951 -0.00001 0.00000 -0.00062 -0.00063 2.05888 A29 2.06494 0.00002 0.00000 -0.00100 -0.00100 2.06394 A30 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 D1 -0.39141 -0.00002 0.00000 -0.00336 -0.00336 -0.39477 D2 -2.85715 0.00000 0.00000 0.00149 0.00149 -2.85566 D3 1.56839 -0.00002 0.00000 -0.00154 -0.00154 1.56685 D4 -3.10018 0.00000 0.00000 0.00081 0.00081 -3.09937 D5 0.71726 0.00002 0.00000 0.00567 0.00567 0.72292 D6 -1.14039 0.00000 0.00000 0.00264 0.00264 -1.13775 D7 2.85715 0.00000 0.00000 -0.00149 -0.00149 2.85566 D8 0.39141 0.00002 0.00000 0.00336 0.00336 0.39477 D9 -1.56839 0.00002 0.00000 0.00154 0.00154 -1.56685 D10 -0.71726 -0.00002 0.00000 -0.00567 -0.00567 -0.72292 D11 3.10018 0.00000 0.00000 -0.00081 -0.00081 3.09937 D12 1.14039 0.00000 0.00000 -0.00264 -0.00264 1.13775 D13 0.94353 -0.00003 0.00000 -0.00067 -0.00067 0.94286 D14 -1.17359 -0.00002 0.00000 -0.00116 -0.00116 -1.17475 D15 3.09912 -0.00001 0.00000 -0.00070 -0.00070 3.09842 D16 3.09912 -0.00001 0.00000 -0.00070 -0.00070 3.09842 D17 0.98200 -0.00001 0.00000 -0.00119 -0.00119 0.98081 D18 -1.02848 0.00001 0.00000 -0.00072 -0.00072 -1.02920 D19 -1.17359 -0.00002 0.00000 -0.00116 -0.00116 -1.17475 D20 2.99247 -0.00002 0.00000 -0.00165 -0.00166 2.99081 D21 0.98200 -0.00001 0.00000 -0.00119 -0.00119 0.98081 D22 -0.94353 0.00003 0.00000 0.00067 0.00067 -0.94286 D23 -3.09912 0.00001 0.00000 0.00070 0.00070 -3.09842 D24 1.17359 0.00002 0.00000 0.00116 0.00116 1.17475 D25 1.17359 0.00002 0.00000 0.00116 0.00116 1.17475 D26 -0.98200 0.00001 0.00000 0.00119 0.00119 -0.98081 D27 -2.99247 0.00002 0.00000 0.00165 0.00166 -2.99081 D28 -3.09912 0.00001 0.00000 0.00070 0.00070 -3.09842 D29 1.02848 -0.00001 0.00000 0.00072 0.00072 1.02920 D30 -0.98200 0.00001 0.00000 0.00119 0.00119 -0.98081 D31 -1.56839 0.00002 0.00000 0.00154 0.00154 -1.56685 D32 0.39141 0.00002 0.00000 0.00336 0.00336 0.39477 D33 2.85715 0.00000 0.00000 -0.00149 -0.00149 2.85566 D34 1.14039 0.00000 0.00000 -0.00264 -0.00264 1.13775 D35 3.10018 0.00000 0.00000 -0.00081 -0.00081 3.09937 D36 -0.71726 -0.00002 0.00000 -0.00567 -0.00567 -0.72292 D37 1.56839 -0.00002 0.00000 -0.00154 -0.00154 1.56685 D38 -2.85715 0.00000 0.00000 0.00149 0.00149 -2.85566 D39 -0.39141 -0.00002 0.00000 -0.00336 -0.00336 -0.39477 D40 -1.14039 0.00000 0.00000 0.00264 0.00264 -1.13775 D41 0.71726 0.00002 0.00000 0.00567 0.00567 0.72292 D42 -3.10018 0.00000 0.00000 0.00081 0.00081 -3.09937 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004910 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-2.134386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.292008 1.813223 0.000000 2 6 0 0.271276 1.429326 0.000000 3 1 0 -1.324856 0.824575 1.299873 4 1 0 0.201664 1.310164 2.145269 5 1 0 0.201664 1.310164 -2.145269 6 1 0 -1.324856 0.824575 -1.299873 7 6 0 -0.246846 0.952364 -1.218631 8 6 0 -0.246846 0.952364 1.218631 9 1 0 -1.292008 -1.813223 0.000000 10 6 0 -0.271276 -1.429326 0.000000 11 1 0 1.324856 -0.824575 -1.299873 12 1 0 -0.201664 -1.310164 -2.145269 13 1 0 -0.201664 -1.310164 2.145269 14 1 0 1.324856 -0.824575 1.299873 15 6 0 0.246846 -0.952364 1.218631 16 6 0 0.246846 -0.952364 -1.218631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090537 0.000000 3 H 3.084651 2.145468 0.000000 4 H 2.458475 2.149703 1.811285 0.000000 5 H 2.458475 2.149703 3.799350 4.290538 0.000000 6 H 3.084651 2.145468 2.599746 3.799350 1.811285 7 C 2.143412 1.407482 2.742499 3.412479 1.089881 8 C 2.143412 1.407482 1.088593 1.089881 3.412479 9 H 4.452892 3.599719 2.940871 4.072933 4.072933 10 C 3.599719 2.909682 2.807092 3.511504 3.511504 11 H 2.940871 2.807092 4.061938 4.205672 2.556045 12 H 4.072933 3.511504 4.205672 5.043562 2.651188 13 H 4.072933 3.511504 2.556045 2.651188 5.043562 14 H 2.940871 2.807092 3.121003 2.556045 4.205672 15 C 3.197795 2.675463 2.373680 2.445349 4.054245 16 C 3.197795 2.675463 3.459859 4.054245 2.445349 6 7 8 9 10 6 H 0.000000 7 C 1.088593 0.000000 8 C 2.742499 2.437263 0.000000 9 H 2.940871 3.197795 3.197795 0.000000 10 C 2.807092 2.675463 2.675463 1.090537 0.000000 11 H 3.121003 2.373680 3.459859 3.084651 2.145468 12 H 2.556045 2.445349 4.054245 2.458475 2.149703 13 H 4.205672 4.054245 2.445349 2.458475 2.149703 14 H 4.061938 3.459859 2.373680 3.084651 2.145468 15 C 3.459859 3.132407 1.967669 2.143412 1.407482 16 C 2.373680 1.967669 3.132407 2.143412 1.407482 11 12 13 14 15 11 H 0.000000 12 H 1.811285 0.000000 13 H 3.799350 4.290538 0.000000 14 H 2.599746 3.799350 1.811285 0.000000 15 C 2.742499 3.412479 1.089881 1.088593 0.000000 16 C 1.088593 1.089881 3.412479 2.742499 2.437263 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273342 1.826379 0.000000 2 6 0 0.256602 1.432033 0.000000 3 1 0 -1.333244 0.810942 1.299873 4 1 0 0.188215 1.312164 2.145269 5 1 0 0.188215 1.312164 -2.145269 6 1 0 -1.333244 0.810942 -1.299873 7 6 0 -0.256602 0.949782 -1.218631 8 6 0 -0.256602 0.949782 1.218631 9 1 0 -1.273342 -1.826379 0.000000 10 6 0 -0.256602 -1.432033 0.000000 11 1 0 1.333244 -0.810942 -1.299873 12 1 0 -0.188215 -1.312164 -2.145269 13 1 0 -0.188215 -1.312164 2.145269 14 1 0 1.333244 -0.810942 1.299873 15 6 0 0.256602 -0.949782 1.218631 16 6 0 0.256602 -0.949782 -1.218631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147686 4.0706956 2.4591919 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6256798316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Physicial computaional\b\3-21 G\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556982634 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000006887 -0.000005711 0.000000000 2 6 0.000036466 0.000016574 0.000000000 3 1 0.000008036 0.000004969 -0.000000322 4 1 0.000001980 -0.000002192 -0.000005643 5 1 0.000001980 -0.000002192 0.000005643 6 1 0.000008036 0.000004969 0.000000322 7 6 -0.000014826 -0.000001745 -0.000025450 8 6 -0.000014826 -0.000001745 0.000025450 9 1 0.000006887 0.000005711 0.000000000 10 6 -0.000036466 -0.000016574 0.000000000 11 1 -0.000008036 -0.000004969 0.000000322 12 1 -0.000001980 0.000002192 0.000005643 13 1 -0.000001980 0.000002192 -0.000005643 14 1 -0.000008036 -0.000004969 -0.000000322 15 6 0.000014826 0.000001745 0.000025450 16 6 0.000014826 0.000001745 -0.000025450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036466 RMS 0.000012392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023279 RMS 0.000005649 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 --- -0.03840 0.00491 0.00785 0.01007 0.01196 Eigenvalues --- 0.01538 0.02512 0.02617 0.03851 0.03971 Eigenvalues --- 0.04149 0.04305 0.05332 0.05403 0.05428 Eigenvalues --- 0.05601 0.05681 0.05841 0.06157 0.06822 Eigenvalues --- 0.06972 0.07269 0.08303 0.10875 0.11890 Eigenvalues --- 0.13744 0.14618 0.15252 0.37552 0.37940 Eigenvalues --- 0.37964 0.38125 0.38128 0.38231 0.38240 Eigenvalues --- 0.38506 0.38578 0.38655 0.38916 0.45655 Eigenvalues --- 0.49360 0.51515 Eigenvectors required to have negative eigenvalues: R9 R8 D35 D11 D42 1 -0.56640 0.56640 0.11056 0.11056 0.11056 D4 D32 D8 D39 D1 1 0.11056 0.10719 0.10719 0.10719 0.10719 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.01D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R2 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R3 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R4 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 3.71836 0.00001 0.00000 0.00013 0.00013 3.71848 R9 3.71836 0.00001 0.00000 0.00013 0.00013 3.71848 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R11 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R12 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R13 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A3 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A4 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A5 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A6 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A7 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A8 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A9 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A10 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A11 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A12 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A13 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A14 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A15 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A18 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A19 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A20 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A21 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A22 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A23 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A24 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A25 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A26 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A27 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A28 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A29 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A30 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 D1 -0.39477 0.00000 0.00000 0.00006 0.00006 -0.39471 D2 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D3 1.56685 0.00000 0.00000 0.00004 0.00004 1.56689 D4 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 D5 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72288 D6 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13778 D7 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D8 0.39477 0.00000 0.00000 -0.00006 -0.00006 0.39471 D9 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56689 D10 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72288 D11 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D12 1.13775 0.00000 0.00000 0.00004 0.00004 1.13778 D13 0.94286 0.00000 0.00000 0.00002 0.00002 0.94288 D14 -1.17475 0.00000 0.00000 0.00001 0.00001 -1.17474 D15 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D16 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D17 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98079 D18 -1.02920 0.00000 0.00000 -0.00003 -0.00003 -1.02924 D19 -1.17475 0.00000 0.00000 0.00001 0.00001 -1.17474 D20 2.99081 0.00000 0.00000 0.00001 0.00001 2.99083 D21 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98079 D22 -0.94286 0.00000 0.00000 -0.00002 -0.00002 -0.94288 D23 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D24 1.17475 0.00000 0.00000 -0.00001 -0.00001 1.17474 D25 1.17475 0.00000 0.00000 -0.00001 -0.00001 1.17474 D26 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98079 D27 -2.99081 0.00000 0.00000 -0.00001 -0.00001 -2.99083 D28 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D29 1.02920 0.00000 0.00000 0.00003 0.00003 1.02924 D30 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98079 D31 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56689 D32 0.39477 0.00000 0.00000 -0.00006 -0.00006 0.39471 D33 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D34 1.13775 0.00000 0.00000 0.00004 0.00004 1.13778 D35 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D36 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72288 D37 1.56685 0.00000 0.00000 0.00004 0.00004 1.56689 D38 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D39 -0.39477 0.00000 0.00000 0.00006 0.00006 -0.39471 D40 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13778 D41 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72288 D42 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-3.692556D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,7) 1.4075 -DE/DX = 0.0 ! ! R3 R(2,8) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,8) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(7,16) 1.9677 -DE/DX = 0.0 ! ! R9 R(8,15) 1.9677 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(10,15) 1.4075 -DE/DX = 0.0 ! ! R12 R(10,16) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0886 -DE/DX = 0.0 ! ! R14 R(12,16) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(1,2,7) 117.6358 -DE/DX = 0.0 ! ! A2 A(1,2,8) 117.6358 -DE/DX = 0.0 ! ! A3 A(7,2,8) 119.9538 -DE/DX = 0.0 ! ! A4 A(2,7,5) 118.2552 -DE/DX = 0.0 ! ! A5 A(2,7,6) 117.9654 -DE/DX = 0.0 ! ! A6 A(2,7,16) 103.6313 -DE/DX = 0.0 ! ! A7 A(5,7,6) 112.4953 -DE/DX = 0.0 ! ! A8 A(5,7,16) 102.3885 -DE/DX = 0.0 ! ! A9 A(6,7,16) 97.7487 -DE/DX = 0.0 ! ! A10 A(2,8,3) 117.9654 -DE/DX = 0.0 ! ! A11 A(2,8,4) 118.2552 -DE/DX = 0.0 ! ! A12 A(2,8,15) 103.6313 -DE/DX = 0.0 ! ! A13 A(3,8,4) 112.4953 -DE/DX = 0.0 ! ! A14 A(3,8,15) 97.7487 -DE/DX = 0.0 ! ! A15 A(4,8,15) 102.3885 -DE/DX = 0.0 ! ! A16 A(9,10,15) 117.6358 -DE/DX = 0.0 ! ! A17 A(9,10,16) 117.6358 -DE/DX = 0.0 ! ! A18 A(15,10,16) 119.9538 -DE/DX = 0.0 ! ! A19 A(8,15,10) 103.6313 -DE/DX = 0.0 ! ! A20 A(8,15,13) 102.3885 -DE/DX = 0.0 ! ! A21 A(8,15,14) 97.7487 -DE/DX = 0.0 ! ! A22 A(10,15,13) 118.2552 -DE/DX = 0.0 ! ! A23 A(10,15,14) 117.9654 -DE/DX = 0.0 ! ! A24 A(13,15,14) 112.4953 -DE/DX = 0.0 ! ! A25 A(7,16,10) 103.6313 -DE/DX = 0.0 ! ! A26 A(7,16,11) 97.7487 -DE/DX = 0.0 ! ! A27 A(7,16,12) 102.3885 -DE/DX = 0.0 ! ! A28 A(10,16,11) 117.9654 -DE/DX = 0.0 ! ! A29 A(10,16,12) 118.2552 -DE/DX = 0.0 ! ! A30 A(11,16,12) 112.4953 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -22.6185 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -163.6173 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 89.7741 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.5808 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 41.4204 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -65.1882 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 163.6173 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 22.6185 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -89.7741 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -41.4204 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.5808 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 65.1882 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.0221 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -67.3084 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.5265 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.5265 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.196 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -58.9691 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -67.3084 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 171.3611 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.196 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.0221 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.5265 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 67.3084 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 67.3084 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.196 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -171.3611 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.5265 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 58.9691 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.196 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -89.7741 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 22.6185 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 163.6173 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 65.1882 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.5808 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -41.4204 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 89.7741 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -163.6173 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -22.6185 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -65.1882 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 41.4204 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.5808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.292008 1.813223 0.000000 2 6 0 0.271276 1.429326 0.000000 3 1 0 -1.324856 0.824575 1.299873 4 1 0 0.201664 1.310164 2.145269 5 1 0 0.201664 1.310164 -2.145269 6 1 0 -1.324856 0.824575 -1.299873 7 6 0 -0.246846 0.952364 -1.218631 8 6 0 -0.246846 0.952364 1.218631 9 1 0 -1.292008 -1.813223 0.000000 10 6 0 -0.271276 -1.429326 0.000000 11 1 0 1.324856 -0.824575 -1.299873 12 1 0 -0.201664 -1.310164 -2.145269 13 1 0 -0.201664 -1.310164 2.145269 14 1 0 1.324856 -0.824575 1.299873 15 6 0 0.246846 -0.952364 1.218631 16 6 0 0.246846 -0.952364 -1.218631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090537 0.000000 3 H 3.084651 2.145468 0.000000 4 H 2.458475 2.149703 1.811285 0.000000 5 H 2.458475 2.149703 3.799350 4.290538 0.000000 6 H 3.084651 2.145468 2.599746 3.799350 1.811285 7 C 2.143412 1.407482 2.742499 3.412479 1.089881 8 C 2.143412 1.407482 1.088593 1.089881 3.412479 9 H 4.452892 3.599719 2.940871 4.072933 4.072933 10 C 3.599719 2.909682 2.807092 3.511504 3.511504 11 H 2.940871 2.807092 4.061938 4.205672 2.556045 12 H 4.072933 3.511504 4.205672 5.043562 2.651188 13 H 4.072933 3.511504 2.556045 2.651188 5.043562 14 H 2.940871 2.807092 3.121003 2.556045 4.205672 15 C 3.197795 2.675463 2.373680 2.445349 4.054245 16 C 3.197795 2.675463 3.459859 4.054245 2.445349 6 7 8 9 10 6 H 0.000000 7 C 1.088593 0.000000 8 C 2.742499 2.437263 0.000000 9 H 2.940871 3.197795 3.197795 0.000000 10 C 2.807092 2.675463 2.675463 1.090537 0.000000 11 H 3.121003 2.373680 3.459859 3.084651 2.145468 12 H 2.556045 2.445349 4.054245 2.458475 2.149703 13 H 4.205672 4.054245 2.445349 2.458475 2.149703 14 H 4.061938 3.459859 2.373680 3.084651 2.145468 15 C 3.459859 3.132407 1.967669 2.143412 1.407482 16 C 2.373680 1.967669 3.132407 2.143412 1.407482 11 12 13 14 15 11 H 0.000000 12 H 1.811285 0.000000 13 H 3.799350 4.290538 0.000000 14 H 2.599746 3.799350 1.811285 0.000000 15 C 2.742499 3.412479 1.089881 1.088593 0.000000 16 C 1.088593 1.089881 3.412479 2.742499 2.437263 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273342 1.826379 0.000000 2 6 0 0.256602 1.432033 0.000000 3 1 0 -1.333244 0.810942 1.299873 4 1 0 0.188215 1.312164 2.145269 5 1 0 0.188215 1.312164 -2.145269 6 1 0 -1.333244 0.810942 -1.299873 7 6 0 -0.256602 0.949782 -1.218631 8 6 0 -0.256602 0.949782 1.218631 9 1 0 -1.273342 -1.826379 0.000000 10 6 0 -0.256602 -1.432033 0.000000 11 1 0 1.333244 -0.810942 -1.299873 12 1 0 -0.188215 -1.312164 -2.145269 13 1 0 -0.188215 -1.312164 2.145269 14 1 0 1.333244 -0.810942 1.299873 15 6 0 0.256602 -0.949782 1.218631 16 6 0 0.256602 -0.949782 -1.218631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147686 4.0706956 2.4591919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74816 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34741 Alpha occ. eigenvalues -- -0.33447 -0.26413 -0.19350 Alpha virt. eigenvalues -- -0.01120 0.06351 0.10946 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14651 0.15198 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35234 0.35282 0.50256 0.51131 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62537 Alpha virt. eigenvalues -- 0.63431 0.64908 0.66890 0.74333 0.74747 Alpha virt. eigenvalues -- 0.79552 0.80638 0.81028 0.83904 0.85956 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90601 0.93795 0.94168 Alpha virt. eigenvalues -- 0.94239 0.96054 0.97654 1.04811 1.16474 Alpha virt. eigenvalues -- 1.17990 1.22315 1.24477 1.37529 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52921 1.56361 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74578 1.80034 1.80929 1.89200 Alpha virt. eigenvalues -- 1.95334 2.01550 2.04005 2.08508 2.08583 Alpha virt. eigenvalues -- 2.09166 2.24242 2.24532 2.26411 2.27466 Alpha virt. eigenvalues -- 2.28704 2.29591 2.30998 2.47297 2.51654 Alpha virt. eigenvalues -- 2.58634 2.59397 2.76196 2.79161 2.81323 Alpha virt. eigenvalues -- 2.84718 4.14465 4.25298 4.26651 4.42179 Alpha virt. eigenvalues -- 4.42273 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616932 0.377855 0.005619 -0.007269 -0.007269 0.005619 2 C 0.377855 4.831523 -0.033091 -0.028094 -0.028094 -0.033091 3 H 0.005619 -0.033091 0.575620 -0.041724 -0.000122 0.004810 4 H -0.007269 -0.028094 -0.041724 0.577357 -0.000204 -0.000122 5 H -0.007269 -0.028094 -0.000122 -0.000204 0.577357 -0.041724 6 H 0.005619 -0.033091 0.004810 -0.000122 -0.041724 0.575620 7 C -0.053272 0.552876 -0.008053 0.005478 0.359565 0.375394 8 C -0.053272 0.552876 0.375394 0.359565 0.005478 -0.008053 9 H 0.000027 -0.000546 0.001524 -0.000048 -0.000048 0.001524 10 C -0.000546 -0.055264 -0.007661 0.002172 0.002172 -0.007661 11 H 0.001524 -0.007661 0.000066 -0.000044 -0.002090 0.002411 12 H -0.000048 0.002172 -0.000044 -0.000002 -0.000788 -0.002090 13 H -0.000048 0.002172 -0.002090 -0.000788 -0.000002 -0.000044 14 H 0.001524 -0.007661 0.002411 -0.002090 -0.000044 0.000066 15 C -0.001121 -0.040056 -0.023409 -0.009389 0.000565 -0.000150 16 C -0.001121 -0.040056 -0.000150 0.000565 -0.009389 -0.023409 7 8 9 10 11 12 1 H -0.053272 -0.053272 0.000027 -0.000546 0.001524 -0.000048 2 C 0.552876 0.552876 -0.000546 -0.055264 -0.007661 0.002172 3 H -0.008053 0.375394 0.001524 -0.007661 0.000066 -0.000044 4 H 0.005478 0.359565 -0.000048 0.002172 -0.000044 -0.000002 5 H 0.359565 0.005478 -0.000048 0.002172 -0.002090 -0.000788 6 H 0.375394 -0.008053 0.001524 -0.007661 0.002411 -0.002090 7 C 5.092115 -0.047606 -0.001121 -0.040056 -0.023409 -0.009389 8 C -0.047606 5.092115 -0.001121 -0.040056 -0.000150 0.000565 9 H -0.001121 -0.001121 0.616932 0.377855 0.005619 -0.007269 10 C -0.040056 -0.040056 0.377855 4.831523 -0.033091 -0.028094 11 H -0.023409 -0.000150 0.005619 -0.033091 0.575620 -0.041724 12 H -0.009389 0.000565 -0.007269 -0.028094 -0.041724 0.577357 13 H 0.000565 -0.009389 -0.007269 -0.028094 -0.000122 -0.000204 14 H -0.000150 -0.023409 0.005619 -0.033091 0.004810 -0.000122 15 C -0.021657 0.148759 -0.053272 0.552876 -0.008053 0.005478 16 C 0.148759 -0.021657 -0.053272 0.552876 0.375394 0.359565 13 14 15 16 1 H -0.000048 0.001524 -0.001121 -0.001121 2 C 0.002172 -0.007661 -0.040056 -0.040056 3 H -0.002090 0.002411 -0.023409 -0.000150 4 H -0.000788 -0.002090 -0.009389 0.000565 5 H -0.000002 -0.000044 0.000565 -0.009389 6 H -0.000044 0.000066 -0.000150 -0.023409 7 C 0.000565 -0.000150 -0.021657 0.148759 8 C -0.009389 -0.023409 0.148759 -0.021657 9 H -0.007269 0.005619 -0.053272 -0.053272 10 C -0.028094 -0.033091 0.552876 0.552876 11 H -0.000122 0.004810 -0.008053 0.375394 12 H -0.000204 -0.000122 0.005478 0.359565 13 H 0.577357 -0.041724 0.359565 0.005478 14 H -0.041724 0.575620 0.375394 -0.008053 15 C 0.359565 0.375394 5.092115 -0.047606 16 C 0.005478 -0.008053 -0.047606 5.092115 Mulliken charges: 1 1 H 0.114868 2 C -0.045862 3 H 0.150899 4 H 0.144637 5 H 0.144637 6 H 0.150899 7 C -0.330038 8 C -0.330038 9 H 0.114868 10 C -0.045862 11 H 0.150899 12 H 0.144637 13 H 0.144637 14 H 0.150899 15 C -0.330038 16 C -0.330038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.069006 7 C -0.034503 8 C -0.034503 10 C 0.069006 15 C -0.034503 16 C -0.034503 Electronic spatial extent (au): = 571.0739 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= -36.3931 YY= -42.3885 ZZ= -35.5127 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7050 YY= -4.2904 ZZ= 2.5854 XY= 1.6856 XZ= 0.0000 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= -91.3133 YYYY= -385.9246 ZZZZ= -319.8153 XXXY= 1.7381 XXXZ= 0.0000 YYYX= 10.6261 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1596 XXZZ= -70.6455 YYZZ= -111.3911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4189 N-N= 2.306256798316D+02 E-N=-1.003386555971D+03 KE= 2.321956894342D+02 Symmetry AG KE= 7.501940131728D+01 Symmetry BG KE= 3.954335536607D+01 Symmetry AU KE= 4.163926170981D+01 Symmetry BU KE= 7.599367104110D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RB3LYP|6-31G(d)|C6H10|KWL11|15-Ma r-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scrf=check gue ss=tcheck geom=connectivity||Title Card Required||0,1|H,1.2920081429,1 .8132225081,0.0000000011|C,0.2712764163,1.4293255672,0.0000000009|H,-1 .3248556259,0.8245745435,1.2998729339|H,0.2016638789,1.3101643391,2.14 52691682|H,0.2016638789,1.3101643417,-2.1452691666|H,-1.3248556259,0.8 24574545,-1.2998729329|C,-0.2468462726,0.9523639515,-1.2186314338|C,-0 .2468462726,0.95236395,1.218631435|H,-1.2920081429,-1.8132225081,-0.00 00000011|C,-0.2712764163,-1.4293255672,-0.0000000009|H,1.3248556259,-0 .8245745435,-1.2998729339|H,-0.2016638789,-1.3101643391,-2.1452691682| H,-0.2016638789,-1.3101643417,2.1452691666|H,1.3248556259,-0.824574545 ,1.2998729329|C,0.2468462726,-0.9523639515,1.2186314338|C,0.2468462726 ,-0.95236395,-1.218631435||Version=EM64W-G09RevD.01|State=1-AG|HF=-234 .5569826|RMSD=6.158e-009|RMSF=1.239e-005|Dipole=0.,0.,0.|Quadrupole=1. 2928988,-3.2150623,1.9221635,1.2072001,0.,0.|PG=C02H [SGH(C2H2),X(C4H8 )]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 15:37:22 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computaional\b\3-21 G\Guessed TS chair.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.2920081429,1.8132225081,0.0000000011 C,0,0.2712764163,1.4293255672,0.0000000009 H,0,-1.3248556259,0.8245745435,1.2998729339 H,0,0.2016638789,1.3101643391,2.1452691682 H,0,0.2016638789,1.3101643417,-2.1452691666 H,0,-1.3248556259,0.824574545,-1.2998729329 C,0,-0.2468462726,0.9523639515,-1.2186314338 C,0,-0.2468462726,0.95236395,1.218631435 H,0,-1.2920081429,-1.8132225081,-0.0000000011 C,0,-0.2712764163,-1.4293255672,-0.0000000009 H,0,1.3248556259,-0.8245745435,-1.2998729339 H,0,-0.2016638789,-1.3101643391,-2.1452691682 H,0,-0.2016638789,-1.3101643417,2.1452691666 H,0,1.3248556259,-0.824574545,1.2998729329 C,0,0.2468462726,-0.9523639515,1.2186314338 C,0,0.2468462726,-0.95236395,-1.218631435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(7,16) 1.9677 calculate D2E/DX2 analytically ! ! R9 R(8,15) 1.9677 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(10,15) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(1,2,7) 117.6358 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 117.6358 calculate D2E/DX2 analytically ! ! A3 A(7,2,8) 119.9538 calculate D2E/DX2 analytically ! ! A4 A(2,7,5) 118.2552 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 117.9654 calculate D2E/DX2 analytically ! ! A6 A(2,7,16) 103.6313 calculate D2E/DX2 analytically ! ! A7 A(5,7,6) 112.4953 calculate D2E/DX2 analytically ! ! A8 A(5,7,16) 102.3885 calculate D2E/DX2 analytically ! ! A9 A(6,7,16) 97.7487 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 117.9654 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 118.2552 calculate D2E/DX2 analytically ! ! A12 A(2,8,15) 103.6313 calculate D2E/DX2 analytically ! ! A13 A(3,8,4) 112.4953 calculate D2E/DX2 analytically ! ! A14 A(3,8,15) 97.7487 calculate D2E/DX2 analytically ! ! A15 A(4,8,15) 102.3885 calculate D2E/DX2 analytically ! ! A16 A(9,10,15) 117.6358 calculate D2E/DX2 analytically ! ! A17 A(9,10,16) 117.6358 calculate D2E/DX2 analytically ! ! A18 A(15,10,16) 119.9538 calculate D2E/DX2 analytically ! ! A19 A(8,15,10) 103.6313 calculate D2E/DX2 analytically ! ! A20 A(8,15,13) 102.3885 calculate D2E/DX2 analytically ! ! A21 A(8,15,14) 97.7487 calculate D2E/DX2 analytically ! ! A22 A(10,15,13) 118.2552 calculate D2E/DX2 analytically ! ! A23 A(10,15,14) 117.9654 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 112.4953 calculate D2E/DX2 analytically ! ! A25 A(7,16,10) 103.6313 calculate D2E/DX2 analytically ! ! A26 A(7,16,11) 97.7487 calculate D2E/DX2 analytically ! ! A27 A(7,16,12) 102.3885 calculate D2E/DX2 analytically ! ! A28 A(10,16,11) 117.9654 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 118.2552 calculate D2E/DX2 analytically ! ! A30 A(11,16,12) 112.4953 calculate D2E/DX2 analytically ! ! D1 D(1,2,7,5) -22.6185 calculate D2E/DX2 analytically ! ! D2 D(1,2,7,6) -163.6173 calculate D2E/DX2 analytically ! ! D3 D(1,2,7,16) 89.7741 calculate D2E/DX2 analytically ! ! D4 D(8,2,7,5) -177.5808 calculate D2E/DX2 analytically ! ! D5 D(8,2,7,6) 41.4204 calculate D2E/DX2 analytically ! ! D6 D(8,2,7,16) -65.1882 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 163.6173 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,4) 22.6185 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,15) -89.7741 calculate D2E/DX2 analytically ! ! D10 D(7,2,8,3) -41.4204 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,4) 177.5808 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,15) 65.1882 calculate D2E/DX2 analytically ! ! D13 D(2,7,16,10) 54.0221 calculate D2E/DX2 analytically ! ! D14 D(2,7,16,11) -67.3084 calculate D2E/DX2 analytically ! ! D15 D(2,7,16,12) 177.5265 calculate D2E/DX2 analytically ! ! D16 D(5,7,16,10) 177.5265 calculate D2E/DX2 analytically ! ! D17 D(5,7,16,11) 56.196 calculate D2E/DX2 analytically ! ! D18 D(5,7,16,12) -58.9691 calculate D2E/DX2 analytically ! ! D19 D(6,7,16,10) -67.3084 calculate D2E/DX2 analytically ! ! D20 D(6,7,16,11) 171.3611 calculate D2E/DX2 analytically ! ! D21 D(6,7,16,12) 56.196 calculate D2E/DX2 analytically ! ! D22 D(2,8,15,10) -54.0221 calculate D2E/DX2 analytically ! ! D23 D(2,8,15,13) -177.5265 calculate D2E/DX2 analytically ! ! D24 D(2,8,15,14) 67.3084 calculate D2E/DX2 analytically ! ! D25 D(3,8,15,10) 67.3084 calculate D2E/DX2 analytically ! ! D26 D(3,8,15,13) -56.196 calculate D2E/DX2 analytically ! ! D27 D(3,8,15,14) -171.3611 calculate D2E/DX2 analytically ! ! D28 D(4,8,15,10) -177.5265 calculate D2E/DX2 analytically ! ! D29 D(4,8,15,13) 58.9691 calculate D2E/DX2 analytically ! ! D30 D(4,8,15,14) -56.196 calculate D2E/DX2 analytically ! ! D31 D(9,10,15,8) -89.7741 calculate D2E/DX2 analytically ! ! D32 D(9,10,15,13) 22.6185 calculate D2E/DX2 analytically ! ! D33 D(9,10,15,14) 163.6173 calculate D2E/DX2 analytically ! ! D34 D(16,10,15,8) 65.1882 calculate D2E/DX2 analytically ! ! D35 D(16,10,15,13) 177.5808 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,14) -41.4204 calculate D2E/DX2 analytically ! ! D37 D(9,10,16,7) 89.7741 calculate D2E/DX2 analytically ! ! D38 D(9,10,16,11) -163.6173 calculate D2E/DX2 analytically ! ! D39 D(9,10,16,12) -22.6185 calculate D2E/DX2 analytically ! ! D40 D(15,10,16,7) -65.1882 calculate D2E/DX2 analytically ! ! D41 D(15,10,16,11) 41.4204 calculate D2E/DX2 analytically ! ! D42 D(15,10,16,12) -177.5808 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 1 0 1.292008 1.813223 0.000000 2 6 0 0.271276 1.429326 0.000000 3 1 0 -1.324856 0.824575 1.299873 4 1 0 0.201664 1.310164 2.145269 5 1 0 0.201664 1.310164 -2.145269 6 1 0 -1.324856 0.824575 -1.299873 7 6 0 -0.246846 0.952364 -1.218631 8 6 0 -0.246846 0.952364 1.218631 9 1 0 -1.292008 -1.813223 0.000000 10 6 0 -0.271276 -1.429326 0.000000 11 1 0 1.324856 -0.824575 -1.299873 12 1 0 -0.201664 -1.310164 -2.145269 13 1 0 -0.201664 -1.310164 2.145269 14 1 0 1.324856 -0.824575 1.299873 15 6 0 0.246846 -0.952364 1.218631 16 6 0 0.246846 -0.952364 -1.218631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090537 0.000000 3 H 3.084651 2.145468 0.000000 4 H 2.458475 2.149703 1.811285 0.000000 5 H 2.458475 2.149703 3.799350 4.290538 0.000000 6 H 3.084651 2.145468 2.599746 3.799350 1.811285 7 C 2.143412 1.407482 2.742499 3.412479 1.089881 8 C 2.143412 1.407482 1.088593 1.089881 3.412479 9 H 4.452892 3.599719 2.940871 4.072933 4.072933 10 C 3.599719 2.909682 2.807092 3.511504 3.511504 11 H 2.940871 2.807092 4.061938 4.205672 2.556045 12 H 4.072933 3.511504 4.205672 5.043562 2.651188 13 H 4.072933 3.511504 2.556045 2.651188 5.043562 14 H 2.940871 2.807092 3.121003 2.556045 4.205672 15 C 3.197795 2.675463 2.373680 2.445349 4.054245 16 C 3.197795 2.675463 3.459859 4.054245 2.445349 6 7 8 9 10 6 H 0.000000 7 C 1.088593 0.000000 8 C 2.742499 2.437263 0.000000 9 H 2.940871 3.197795 3.197795 0.000000 10 C 2.807092 2.675463 2.675463 1.090537 0.000000 11 H 3.121003 2.373680 3.459859 3.084651 2.145468 12 H 2.556045 2.445349 4.054245 2.458475 2.149703 13 H 4.205672 4.054245 2.445349 2.458475 2.149703 14 H 4.061938 3.459859 2.373680 3.084651 2.145468 15 C 3.459859 3.132407 1.967669 2.143412 1.407482 16 C 2.373680 1.967669 3.132407 2.143412 1.407482 11 12 13 14 15 11 H 0.000000 12 H 1.811285 0.000000 13 H 3.799350 4.290538 0.000000 14 H 2.599746 3.799350 1.811285 0.000000 15 C 2.742499 3.412479 1.089881 1.088593 0.000000 16 C 1.088593 1.089881 3.412479 2.742499 2.437263 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273342 1.826379 0.000000 2 6 0 0.256602 1.432033 0.000000 3 1 0 -1.333244 0.810942 1.299873 4 1 0 0.188215 1.312164 2.145269 5 1 0 0.188215 1.312164 -2.145269 6 1 0 -1.333244 0.810942 -1.299873 7 6 0 -0.256602 0.949782 -1.218631 8 6 0 -0.256602 0.949782 1.218631 9 1 0 -1.273342 -1.826379 0.000000 10 6 0 -0.256602 -1.432033 0.000000 11 1 0 1.333244 -0.810942 -1.299873 12 1 0 -0.188215 -1.312164 -2.145269 13 1 0 -0.188215 -1.312164 2.145269 14 1 0 1.333244 -0.810942 1.299873 15 6 0 0.256602 -0.949782 1.218631 16 6 0 0.256602 -0.949782 -1.218631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147686 4.0706956 2.4591919 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6256798316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Physicial computaional\b\3-21 G\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556982634 A.U. after 1 cycles NFock= 1 Conv=0.92D-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 symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.19D+02 8.18D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.99D+01 1.29D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.63D+00 1.99D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 2.14D-02 2.98D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.96D-04 3.48D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 7.55D-07 1.94D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-09 7.15D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 2.14D-12 2.80D-07. 2 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.82D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 123 with 18 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74816 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34741 Alpha occ. eigenvalues -- -0.33447 -0.26413 -0.19350 Alpha virt. eigenvalues -- -0.01120 0.06351 0.10946 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14651 0.15198 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35234 0.35282 0.50256 0.51131 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62537 Alpha virt. eigenvalues -- 0.63431 0.64908 0.66890 0.74333 0.74747 Alpha virt. eigenvalues -- 0.79552 0.80638 0.81028 0.83904 0.85956 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90601 0.93795 0.94168 Alpha virt. eigenvalues -- 0.94239 0.96054 0.97654 1.04811 1.16474 Alpha virt. eigenvalues -- 1.17990 1.22315 1.24477 1.37529 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52921 1.56361 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74578 1.80034 1.80929 1.89200 Alpha virt. eigenvalues -- 1.95334 2.01550 2.04005 2.08508 2.08583 Alpha virt. eigenvalues -- 2.09166 2.24242 2.24532 2.26411 2.27466 Alpha virt. eigenvalues -- 2.28704 2.29591 2.30998 2.47297 2.51654 Alpha virt. eigenvalues -- 2.58634 2.59397 2.76196 2.79161 2.81323 Alpha virt. eigenvalues -- 2.84718 4.14465 4.25298 4.26651 4.42179 Alpha virt. eigenvalues -- 4.42273 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616932 0.377855 0.005619 -0.007269 -0.007269 0.005619 2 C 0.377855 4.831523 -0.033091 -0.028094 -0.028094 -0.033091 3 H 0.005619 -0.033091 0.575620 -0.041724 -0.000122 0.004810 4 H -0.007269 -0.028094 -0.041724 0.577357 -0.000204 -0.000122 5 H -0.007269 -0.028094 -0.000122 -0.000204 0.577357 -0.041724 6 H 0.005619 -0.033091 0.004810 -0.000122 -0.041724 0.575620 7 C -0.053272 0.552876 -0.008053 0.005478 0.359565 0.375394 8 C -0.053272 0.552876 0.375394 0.359565 0.005478 -0.008053 9 H 0.000027 -0.000546 0.001524 -0.000048 -0.000048 0.001524 10 C -0.000546 -0.055264 -0.007661 0.002172 0.002172 -0.007661 11 H 0.001524 -0.007661 0.000066 -0.000044 -0.002090 0.002411 12 H -0.000048 0.002172 -0.000044 -0.000002 -0.000788 -0.002090 13 H -0.000048 0.002172 -0.002090 -0.000788 -0.000002 -0.000044 14 H 0.001524 -0.007661 0.002411 -0.002090 -0.000044 0.000066 15 C -0.001121 -0.040056 -0.023409 -0.009389 0.000565 -0.000150 16 C -0.001121 -0.040056 -0.000150 0.000565 -0.009389 -0.023409 7 8 9 10 11 12 1 H -0.053272 -0.053272 0.000027 -0.000546 0.001524 -0.000048 2 C 0.552876 0.552876 -0.000546 -0.055264 -0.007661 0.002172 3 H -0.008053 0.375394 0.001524 -0.007661 0.000066 -0.000044 4 H 0.005478 0.359565 -0.000048 0.002172 -0.000044 -0.000002 5 H 0.359565 0.005478 -0.000048 0.002172 -0.002090 -0.000788 6 H 0.375394 -0.008053 0.001524 -0.007661 0.002411 -0.002090 7 C 5.092115 -0.047606 -0.001121 -0.040056 -0.023409 -0.009389 8 C -0.047606 5.092115 -0.001121 -0.040056 -0.000150 0.000565 9 H -0.001121 -0.001121 0.616932 0.377855 0.005619 -0.007269 10 C -0.040056 -0.040056 0.377855 4.831523 -0.033091 -0.028094 11 H -0.023409 -0.000150 0.005619 -0.033091 0.575620 -0.041724 12 H -0.009389 0.000565 -0.007269 -0.028094 -0.041724 0.577357 13 H 0.000565 -0.009389 -0.007269 -0.028094 -0.000122 -0.000204 14 H -0.000150 -0.023409 0.005619 -0.033091 0.004810 -0.000122 15 C -0.021657 0.148759 -0.053272 0.552876 -0.008053 0.005478 16 C 0.148759 -0.021657 -0.053272 0.552876 0.375394 0.359565 13 14 15 16 1 H -0.000048 0.001524 -0.001121 -0.001121 2 C 0.002172 -0.007661 -0.040056 -0.040056 3 H -0.002090 0.002411 -0.023409 -0.000150 4 H -0.000788 -0.002090 -0.009389 0.000565 5 H -0.000002 -0.000044 0.000565 -0.009389 6 H -0.000044 0.000066 -0.000150 -0.023409 7 C 0.000565 -0.000150 -0.021657 0.148759 8 C -0.009389 -0.023409 0.148759 -0.021657 9 H -0.007269 0.005619 -0.053272 -0.053272 10 C -0.028094 -0.033091 0.552876 0.552876 11 H -0.000122 0.004810 -0.008053 0.375394 12 H -0.000204 -0.000122 0.005478 0.359565 13 H 0.577357 -0.041724 0.359565 0.005478 14 H -0.041724 0.575620 0.375394 -0.008053 15 C 0.359565 0.375394 5.092115 -0.047606 16 C 0.005478 -0.008053 -0.047606 5.092115 Mulliken charges: 1 1 H 0.114868 2 C -0.045862 3 H 0.150899 4 H 0.144637 5 H 0.144637 6 H 0.150899 7 C -0.330038 8 C -0.330038 9 H 0.114868 10 C -0.045862 11 H 0.150899 12 H 0.144637 13 H 0.144637 14 H 0.150899 15 C -0.330038 16 C -0.330038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.069006 7 C -0.034503 8 C -0.034503 10 C 0.069006 15 C -0.034503 16 C -0.034503 APT charges: 1 1 H 0.009243 2 C -0.199685 3 H -0.029314 4 H -0.001756 5 H -0.001756 6 H -0.029314 7 C 0.126291 8 C 0.126291 9 H 0.009243 10 C -0.199685 11 H -0.029314 12 H -0.001756 13 H -0.001756 14 H -0.029314 15 C 0.126291 16 C 0.126291 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.190442 7 C 0.095221 8 C 0.095221 10 C -0.190442 15 C 0.095221 16 C 0.095221 Electronic spatial extent (au): = 571.0739 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= -36.3931 YY= -42.3885 ZZ= -35.5127 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7050 YY= -4.2904 ZZ= 2.5854 XY= 1.6856 XZ= 0.0000 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= -91.3133 YYYY= -385.9246 ZZZZ= -319.8153 XXXY= 1.7381 XXXZ= 0.0000 YYYX= 10.6261 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1596 XXZZ= -70.6455 YYZZ= -111.3911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4189 N-N= 2.306256798316D+02 E-N=-1.003386556226D+03 KE= 2.321956895052D+02 Symmetry AG KE= 7.501940131795D+01 Symmetry BG KE= 3.954335540618D+01 Symmetry AU KE= 4.163926175833D+01 Symmetry BU KE= 7.599367102271D+01 Exact polarizability: 53.202 5.966 72.891 0.000 0.000 75.901 Approx polarizability: 78.906 14.366 136.662 0.000 0.000 119.576 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6435 -0.0007 -0.0006 0.0003 22.0004 27.2717 Low frequencies --- 39.5182 194.6021 267.8645 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4000708 8.5371960 1.9446531 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 AU AU AG Frequencies -- -565.6435 194.6021 267.8317 Red. masses -- 10.4785 2.1449 7.9645 Frc consts -- 1.9753 0.0479 0.3366 IR Inten -- 0.0822 0.8671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 3 1 -0.01 0.11 0.03 -0.14 -0.17 -0.20 -0.04 0.14 -0.04 4 1 -0.01 -0.14 -0.03 -0.33 -0.01 0.05 -0.03 0.24 0.02 5 1 0.01 0.14 -0.03 0.33 0.01 0.05 -0.03 0.24 -0.02 6 1 0.01 -0.11 0.03 0.14 0.17 -0.20 -0.04 0.14 0.04 7 6 -0.08 0.45 0.04 0.15 0.04 -0.03 -0.08 0.38 0.00 8 6 0.08 -0.45 0.04 -0.15 -0.04 -0.03 -0.08 0.38 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 10 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 11 1 -0.01 0.11 0.03 -0.14 -0.17 -0.20 0.04 -0.14 0.04 12 1 -0.01 -0.14 -0.03 -0.33 -0.01 0.05 0.03 -0.24 -0.02 13 1 0.01 0.14 -0.03 0.33 0.01 0.05 0.03 -0.24 0.02 14 1 0.01 -0.11 0.03 0.14 0.17 -0.20 0.04 -0.14 -0.04 15 6 -0.08 0.45 0.04 0.15 0.04 -0.03 0.08 -0.38 0.00 16 6 0.08 -0.45 0.04 -0.15 -0.04 -0.03 0.08 -0.38 0.00 4 5 6 BU BG AG Frequencies -- 375.6607 387.7272 439.5011 Red. masses -- 1.9548 4.2990 1.7819 Frc consts -- 0.1625 0.3808 0.2028 IR Inten -- 3.3019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.35 0.00 0.00 0.00 0.11 0.16 -0.16 0.00 2 6 0.15 -0.07 0.00 0.00 0.00 0.12 0.11 -0.01 0.00 3 1 -0.09 0.16 -0.26 -0.05 0.26 0.24 -0.08 -0.03 -0.34 4 1 -0.18 -0.03 0.02 0.06 0.14 0.14 -0.27 -0.07 0.03 5 1 -0.18 -0.03 -0.02 -0.06 -0.14 0.14 -0.27 -0.07 -0.03 6 1 -0.09 0.16 0.26 0.05 -0.26 0.24 -0.08 -0.03 0.34 7 6 -0.06 0.04 0.06 0.04 -0.19 0.17 -0.06 -0.01 0.09 8 6 -0.06 0.04 -0.06 -0.04 0.19 0.17 -0.06 -0.01 -0.09 9 1 0.25 -0.35 0.00 0.00 0.00 -0.11 -0.16 0.16 0.00 10 6 0.15 -0.07 0.00 0.00 0.00 -0.12 -0.11 0.01 0.00 11 1 -0.09 0.16 -0.26 0.05 -0.26 -0.24 0.08 0.03 0.34 12 1 -0.18 -0.03 0.02 -0.06 -0.14 -0.14 0.27 0.07 -0.03 13 1 -0.18 -0.03 -0.02 0.06 0.14 -0.14 0.27 0.07 0.03 14 1 -0.09 0.16 0.26 -0.05 0.26 -0.24 0.08 0.03 -0.34 15 6 -0.06 0.04 0.06 -0.04 0.19 -0.17 0.06 0.01 -0.09 16 6 -0.06 0.04 -0.06 0.04 -0.19 -0.17 0.06 0.01 0.09 7 8 9 BU AG AG Frequencies -- 487.0708 518.3141 780.3122 Red. masses -- 1.5363 2.7519 1.3929 Frc consts -- 0.2147 0.4356 0.4997 IR Inten -- 1.2490 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.39 0.00 -0.12 0.58 0.00 -0.17 0.46 0.00 2 6 0.03 0.10 0.00 0.02 0.24 0.00 0.05 -0.11 0.00 3 1 0.01 -0.20 -0.26 0.08 -0.07 -0.14 0.03 -0.12 -0.08 4 1 -0.23 0.00 0.03 -0.04 -0.05 0.01 -0.16 0.27 0.01 5 1 -0.23 0.00 -0.03 -0.04 -0.05 -0.01 -0.16 0.27 -0.01 6 1 0.01 -0.20 0.26 0.08 -0.07 0.14 0.03 -0.12 0.08 7 6 0.01 -0.05 0.06 0.08 -0.03 0.06 0.02 0.00 -0.03 8 6 0.01 -0.05 -0.06 0.08 -0.03 -0.06 0.02 0.00 0.03 9 1 -0.08 0.39 0.00 0.12 -0.58 0.00 0.17 -0.46 0.00 10 6 0.03 0.10 0.00 -0.02 -0.24 0.00 -0.05 0.11 0.00 11 1 0.01 -0.20 -0.26 -0.08 0.07 0.14 -0.03 0.12 0.08 12 1 -0.23 0.00 0.03 0.04 0.05 -0.01 0.16 -0.27 -0.01 13 1 -0.23 0.00 -0.03 0.04 0.05 0.01 0.16 -0.27 0.01 14 1 0.01 -0.20 0.26 -0.08 0.07 -0.14 -0.03 0.12 -0.08 15 6 0.01 -0.05 0.06 -0.08 0.03 -0.06 -0.02 0.00 0.03 16 6 0.01 -0.05 -0.06 -0.08 0.03 0.06 -0.02 0.00 -0.03 10 11 12 BU BG AU Frequencies -- 791.4971 828.5290 882.6839 Red. masses -- 1.7473 1.1726 1.1205 Frc consts -- 0.6449 0.4743 0.5144 IR Inten -- 168.2946 0.0000 30.2679 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.40 0.00 0.00 0.00 -0.08 0.00 0.00 0.16 2 6 -0.03 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 3 1 -0.02 0.11 0.04 0.07 -0.27 -0.21 0.01 -0.10 0.12 4 1 0.11 -0.33 0.03 -0.27 0.19 0.12 0.22 -0.40 -0.01 5 1 0.11 -0.33 -0.03 0.27 -0.19 0.12 -0.22 0.40 -0.01 6 1 -0.02 0.11 -0.04 -0.07 0.27 -0.21 -0.01 0.10 0.12 7 6 0.00 -0.05 0.03 -0.05 -0.02 0.03 0.02 0.00 -0.04 8 6 0.00 -0.05 -0.03 0.05 0.02 0.03 -0.02 0.00 -0.04 9 1 0.19 -0.40 0.00 0.00 0.00 0.08 0.00 0.00 0.16 10 6 -0.03 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 11 1 -0.02 0.11 0.04 -0.07 0.27 0.21 0.01 -0.10 0.12 12 1 0.11 -0.33 0.03 0.27 -0.19 -0.12 0.22 -0.40 -0.01 13 1 0.11 -0.33 -0.03 -0.27 0.19 -0.12 -0.22 0.40 -0.01 14 1 -0.02 0.11 -0.04 0.07 -0.27 0.21 -0.01 0.10 0.12 15 6 0.00 -0.05 0.03 0.05 0.02 -0.03 0.02 0.00 -0.04 16 6 0.00 -0.05 -0.03 -0.05 -0.02 -0.03 -0.02 0.00 -0.04 13 14 15 AU AG BU Frequencies -- 940.5607 988.7942 990.0165 Red. masses -- 1.2568 1.6861 1.1776 Frc consts -- 0.6551 0.9713 0.6800 IR Inten -- 1.1077 0.0000 18.9168 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.19 0.16 -0.33 0.00 -0.14 0.43 0.00 2 6 0.00 0.00 -0.03 -0.01 0.09 0.00 0.05 -0.03 0.00 3 1 -0.08 0.20 0.29 -0.01 0.06 -0.10 -0.05 0.25 0.07 4 1 0.15 0.20 -0.19 -0.27 0.25 0.14 0.19 -0.19 -0.07 5 1 -0.15 -0.20 -0.19 -0.27 0.25 -0.14 0.19 -0.19 0.07 6 1 0.08 -0.20 0.29 -0.01 0.06 0.10 -0.05 0.25 -0.07 7 6 0.07 0.01 0.00 0.03 -0.03 -0.10 -0.03 -0.01 0.04 8 6 -0.07 -0.01 0.00 0.03 -0.03 0.10 -0.03 -0.01 -0.04 9 1 0.00 0.00 0.19 -0.16 0.33 0.00 -0.14 0.43 0.00 10 6 0.00 0.00 -0.03 0.01 -0.09 0.00 0.05 -0.03 0.00 11 1 -0.08 0.20 0.29 0.01 -0.06 0.10 -0.05 0.25 0.07 12 1 0.15 0.20 -0.19 0.27 -0.25 -0.14 0.19 -0.19 -0.07 13 1 -0.15 -0.20 -0.19 0.27 -0.25 0.14 0.19 -0.19 0.07 14 1 0.08 -0.20 0.29 0.01 -0.06 -0.10 -0.05 0.25 -0.07 15 6 0.07 0.01 0.00 -0.03 0.03 0.10 -0.03 -0.01 0.04 16 6 -0.07 -0.01 0.00 -0.03 0.03 -0.10 -0.03 -0.01 -0.04 16 17 18 BG BU AG Frequencies -- 1002.1036 1036.7487 1053.3971 Red. masses -- 1.0374 1.6529 1.2823 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2445 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.27 0.01 -0.16 0.00 0.00 0.10 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 3 1 0.03 -0.24 0.23 0.01 0.08 0.04 0.02 -0.19 -0.01 4 1 0.07 0.26 -0.16 0.12 0.33 -0.30 -0.05 -0.37 0.25 5 1 -0.07 -0.26 -0.16 0.12 0.33 0.30 -0.05 -0.37 -0.25 6 1 -0.03 0.24 0.23 0.01 0.08 -0.04 0.02 -0.19 0.01 7 6 0.02 0.01 -0.01 0.01 -0.03 0.11 -0.01 0.02 -0.07 8 6 -0.02 -0.01 -0.01 0.01 -0.03 -0.11 -0.01 0.02 0.07 9 1 0.00 0.00 -0.27 0.01 -0.16 0.00 0.00 -0.10 0.00 10 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 11 1 -0.03 0.24 -0.23 0.01 0.08 0.04 -0.02 0.19 0.01 12 1 -0.07 -0.26 0.16 0.12 0.33 -0.30 0.05 0.37 -0.25 13 1 0.07 0.26 0.16 0.12 0.33 0.30 0.05 0.37 0.25 14 1 0.03 -0.24 -0.23 0.01 0.08 -0.04 -0.02 0.19 -0.01 15 6 -0.02 -0.01 0.01 0.01 -0.03 0.11 0.01 -0.02 0.07 16 6 0.02 0.01 0.01 0.01 -0.03 -0.11 0.01 -0.02 -0.07 19 20 21 AU BG AG Frequencies -- 1055.9416 1127.0608 1127.4853 Red. masses -- 1.0489 1.2298 1.2089 Frc consts -- 0.6891 0.9204 0.9054 IR Inten -- 1.4591 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.06 0.26 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.01 0.00 3 1 -0.09 0.41 -0.12 -0.04 0.33 -0.06 -0.12 0.43 0.02 4 1 -0.02 -0.20 0.09 -0.09 0.34 -0.08 -0.01 -0.07 0.04 5 1 0.02 0.20 0.09 0.09 -0.34 -0.08 -0.01 -0.07 -0.04 6 1 0.09 -0.41 -0.12 0.04 -0.33 -0.06 -0.12 0.43 -0.02 7 6 0.02 -0.01 0.01 -0.02 0.06 0.02 -0.05 -0.03 -0.03 8 6 -0.02 0.01 0.01 0.02 -0.06 0.02 -0.05 -0.03 0.03 9 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.06 -0.26 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.01 0.00 11 1 -0.09 0.41 -0.12 0.04 -0.33 0.06 0.12 -0.43 -0.02 12 1 -0.02 -0.20 0.09 0.09 -0.34 0.08 0.01 0.07 -0.04 13 1 0.02 0.20 0.09 -0.09 0.34 0.08 0.01 0.07 0.04 14 1 0.09 -0.41 -0.12 -0.04 0.33 0.06 0.12 -0.43 0.02 15 6 0.02 -0.01 0.01 0.02 -0.06 -0.02 0.05 0.03 0.03 16 6 -0.02 0.01 0.01 -0.02 0.06 -0.02 0.05 0.03 -0.03 22 23 24 BU AU AG Frequencies -- 1160.7228 1260.0237 1271.6756 Red. masses -- 1.3812 1.4097 1.8644 Frc consts -- 1.0963 1.3187 1.7765 IR Inten -- 0.5134 1.4977 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 0.00 0.00 0.00 0.54 -0.16 -0.03 0.00 2 6 -0.02 0.02 0.00 0.00 0.00 0.09 -0.14 -0.07 0.00 3 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 0.02 0.20 -0.39 4 1 -0.15 0.18 0.06 0.03 0.09 -0.08 -0.03 -0.12 0.08 5 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 -0.03 -0.12 -0.08 6 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 0.02 0.20 0.39 7 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 0.08 0.03 0.01 8 6 0.03 -0.06 0.06 0.05 0.00 -0.04 0.08 0.03 -0.01 9 1 -0.02 0.04 0.00 0.00 0.00 0.54 0.16 0.03 0.00 10 6 -0.02 0.02 0.00 0.00 0.00 0.09 0.14 0.07 0.00 11 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 -0.02 -0.20 0.39 12 1 -0.15 0.18 0.06 0.03 0.09 -0.08 0.03 0.12 -0.08 13 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 0.03 0.12 0.08 14 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 -0.02 -0.20 -0.39 15 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 -0.08 -0.03 -0.01 16 6 0.03 -0.06 0.06 0.05 0.00 -0.04 -0.08 -0.03 0.01 25 26 27 BG BU AU Frequencies -- 1297.1153 1301.6700 1439.5409 Red. masses -- 1.2888 2.0183 1.4088 Frc consts -- 1.2776 2.0149 1.7200 IR Inten -- 0.0000 1.7078 0.5818 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.62 0.17 0.05 0.00 0.00 0.00 0.46 2 6 0.00 0.00 -0.06 0.15 0.08 0.00 0.00 0.00 -0.13 3 1 -0.04 -0.09 0.20 -0.05 -0.09 0.38 0.02 0.03 0.17 4 1 -0.05 0.05 0.02 -0.04 0.22 -0.06 -0.24 -0.10 0.20 5 1 0.05 -0.05 0.02 -0.04 0.22 0.06 0.24 0.10 0.20 6 1 0.04 0.09 0.20 -0.05 -0.09 -0.38 -0.02 -0.03 0.17 7 6 0.05 0.03 0.04 -0.07 -0.05 -0.04 -0.02 -0.02 0.01 8 6 -0.05 -0.03 0.04 -0.07 -0.05 0.04 0.02 0.02 0.01 9 1 0.00 0.00 0.62 0.17 0.05 0.00 0.00 0.00 0.46 10 6 0.00 0.00 0.06 0.15 0.08 0.00 0.00 0.00 -0.13 11 1 0.04 0.09 -0.20 -0.05 -0.09 0.38 0.02 0.03 0.17 12 1 0.05 -0.05 -0.02 -0.04 0.22 -0.06 -0.24 -0.10 0.20 13 1 -0.05 0.05 -0.02 -0.04 0.22 0.06 0.24 0.10 0.20 14 1 -0.04 -0.09 -0.20 -0.05 -0.09 -0.38 -0.02 -0.03 0.17 15 6 -0.05 -0.03 -0.04 -0.07 -0.05 -0.04 -0.02 -0.02 0.01 16 6 0.05 0.03 -0.04 -0.07 -0.05 0.04 0.02 0.02 0.01 28 29 30 BG BU AG Frequencies -- 1472.5563 1549.5627 1550.5615 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7523 IR Inten -- 0.0000 7.3073 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.04 0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.00 -0.09 0.02 0.03 0.00 -0.02 -0.02 0.00 3 1 0.01 0.10 0.27 -0.05 -0.09 -0.32 0.05 0.09 0.32 4 1 -0.30 -0.06 0.19 0.32 0.07 -0.15 -0.33 -0.05 0.15 5 1 0.30 0.06 0.19 0.32 0.07 0.15 -0.33 -0.05 -0.15 6 1 -0.01 -0.10 0.27 -0.05 -0.09 0.32 0.05 0.09 -0.32 7 6 -0.02 0.01 0.00 -0.04 -0.01 -0.06 0.03 0.01 0.06 8 6 0.02 -0.01 0.00 -0.04 -0.01 0.06 0.03 0.01 -0.06 9 1 0.00 0.00 -0.26 0.04 0.01 0.00 0.03 0.02 0.00 10 6 0.00 0.00 0.09 0.02 0.03 0.00 0.02 0.02 0.00 11 1 -0.01 -0.10 -0.27 -0.05 -0.09 -0.32 -0.05 -0.09 -0.32 12 1 0.30 0.06 -0.19 0.32 0.07 -0.15 0.33 0.05 -0.15 13 1 -0.30 -0.06 -0.19 0.32 0.07 0.15 0.33 0.05 0.15 14 1 0.01 0.10 -0.27 -0.05 -0.09 0.32 -0.05 -0.09 0.32 15 6 0.02 -0.01 0.00 -0.04 -0.01 -0.06 -0.03 -0.01 -0.06 16 6 -0.02 0.01 0.00 -0.04 -0.01 0.06 -0.03 -0.01 0.06 31 32 33 AU BG BG Frequencies -- 1556.0978 1609.5710 3127.8780 Red. masses -- 1.6157 2.9397 1.0584 Frc consts -- 2.3050 4.4872 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 3 1 0.04 0.11 0.33 -0.07 -0.04 -0.31 -0.34 -0.05 0.02 4 1 -0.29 0.01 0.07 0.22 0.03 -0.01 0.16 0.11 0.30 5 1 0.29 -0.01 0.07 -0.22 -0.03 -0.01 -0.16 -0.11 0.30 6 1 -0.04 -0.11 0.33 0.07 0.04 -0.31 0.34 0.05 0.02 7 6 -0.03 0.01 -0.08 0.03 0.03 0.13 -0.02 0.00 -0.03 8 6 0.03 -0.01 -0.08 -0.03 -0.03 0.13 0.02 0.00 -0.03 9 1 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 11 1 0.04 0.11 0.33 0.07 0.04 0.31 0.34 0.05 -0.02 12 1 -0.29 0.01 0.07 -0.22 -0.03 0.01 -0.16 -0.11 -0.30 13 1 0.29 -0.01 0.07 0.22 0.03 0.01 0.16 0.11 -0.30 14 1 -0.04 -0.11 0.33 -0.07 -0.04 0.31 -0.34 -0.05 -0.02 15 6 -0.03 0.01 -0.08 -0.03 -0.03 -0.13 0.02 0.00 0.03 16 6 0.03 -0.01 -0.08 0.03 0.03 -0.13 -0.02 0.00 0.03 34 35 36 BU AU AG Frequencies -- 3128.9162 3132.0834 3132.6203 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1059 6.1111 6.1298 IR Inten -- 25.2982 52.7547 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.08 0.00 0.00 0.00 0.00 0.28 0.11 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 1 -0.30 -0.05 0.01 0.35 0.05 -0.02 0.28 0.05 -0.01 4 1 0.16 0.12 0.31 -0.15 -0.11 -0.29 -0.15 -0.11 -0.29 5 1 0.16 0.12 -0.31 0.15 0.11 -0.29 -0.15 -0.11 0.29 6 1 -0.30 -0.05 -0.01 -0.35 -0.05 -0.02 0.28 0.05 0.01 7 6 0.01 -0.01 0.03 0.02 0.00 0.03 -0.01 0.00 -0.03 8 6 0.01 -0.01 -0.03 -0.02 0.00 0.03 -0.01 0.00 0.03 9 1 -0.20 -0.08 0.00 0.00 0.00 0.00 -0.28 -0.11 0.00 10 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 11 1 -0.30 -0.05 0.01 0.35 0.05 -0.02 -0.28 -0.05 0.01 12 1 0.16 0.12 0.31 -0.15 -0.11 -0.29 0.15 0.11 0.29 13 1 0.16 0.12 -0.31 0.15 0.11 -0.29 0.15 0.11 -0.29 14 1 -0.30 -0.05 -0.01 -0.35 -0.05 -0.02 -0.28 -0.05 -0.01 15 6 0.01 -0.01 0.03 0.02 0.00 0.03 0.01 0.00 0.03 16 6 0.01 -0.01 -0.03 -0.02 0.00 0.03 0.01 0.00 -0.03 37 38 39 BU AG AU Frequencies -- 3143.6844 3144.9641 3196.4063 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3383 6.3290 6.7111 IR Inten -- 21.8112 0.0000 11.1959 Atom AN X Y Z X Y Z X Y Z 1 1 0.60 0.24 0.00 -0.57 -0.23 0.00 0.00 0.00 0.00 2 6 -0.05 -0.02 0.00 0.05 0.02 0.00 0.00 0.00 0.00 3 1 -0.19 -0.03 0.01 0.22 0.03 -0.02 -0.34 -0.05 0.03 4 1 0.02 0.01 0.03 -0.04 -0.03 -0.07 -0.14 -0.12 -0.30 5 1 0.02 0.01 -0.03 -0.04 -0.03 0.07 0.14 0.12 -0.30 6 1 -0.19 -0.03 -0.01 0.22 0.03 0.02 0.34 0.05 0.03 7 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 8 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 9 1 0.60 0.24 0.00 0.57 0.23 0.00 0.00 0.00 0.00 10 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 11 1 -0.19 -0.03 0.01 -0.22 -0.03 0.02 -0.34 -0.05 0.03 12 1 0.02 0.01 0.03 0.04 0.03 0.07 -0.14 -0.12 -0.30 13 1 0.02 0.01 -0.03 0.04 0.03 -0.07 0.14 0.12 -0.30 14 1 -0.19 -0.03 -0.01 -0.22 -0.03 -0.02 0.34 0.05 0.03 15 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 16 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 40 41 42 AG BG BU Frequencies -- 3199.7206 3200.5358 3202.7617 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0404 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.06 0.00 0.00 0.00 0.00 0.16 0.06 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 -0.34 -0.05 0.03 0.35 0.05 -0.03 0.35 0.05 -0.03 4 1 -0.14 -0.11 -0.30 0.14 0.11 0.29 0.13 0.11 0.28 5 1 -0.14 -0.11 0.30 -0.14 -0.11 0.29 0.13 0.11 -0.28 6 1 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 0.35 0.05 0.03 7 6 0.04 0.01 -0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 8 6 0.04 0.01 0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 9 1 0.15 0.06 0.00 0.00 0.00 0.00 0.16 0.06 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 0.05 -0.03 12 1 0.14 0.11 0.30 -0.14 -0.11 -0.29 0.13 0.11 0.28 13 1 0.14 0.11 -0.30 0.14 0.11 -0.29 0.13 0.11 -0.28 14 1 0.34 0.05 0.03 0.35 0.05 0.03 0.35 0.05 0.03 15 6 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.02 16 6 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74168 443.34959 733.87572 X -0.01662 0.00000 0.99986 Y 0.99986 0.00000 0.01662 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21667 0.19536 0.11802 Rotational constants (GHZ): 4.51477 4.07070 2.45919 1 imaginary frequencies ignored. Zero-point vibrational energy 372962.8 (Joules/Mol) 89.14024 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.99 385.35 540.49 557.85 632.34 (Kelvin) 700.79 745.74 1122.69 1138.79 1192.07 1269.98 1353.26 1422.65 1424.41 1441.80 1491.65 1515.60 1519.26 1621.59 1622.20 1670.02 1812.89 1829.66 1866.26 1872.81 2071.18 2118.68 2229.47 2230.91 2238.87 2315.81 4500.31 4501.81 4506.36 4507.14 4523.05 4524.90 4598.91 4603.68 4604.85 4608.05 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113824 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443159 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 73.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.078 17.317 9.745 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 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.441466D-52 -52.355103 -120.552079 Total V=0 0.966208D+13 12.985071 29.899230 Vib (Bot) 0.233997D-64 -64.630790 -148.817895 Vib (Bot) 1 0.102672D+01 0.011452 0.026369 Vib (Bot) 2 0.722373D+00 -0.141238 -0.325214 Vib (Bot) 3 0.482755D+00 -0.316273 -0.728245 Vib (Bot) 4 0.463786D+00 -0.333682 -0.768331 Vib (Bot) 5 0.393491D+00 -0.405065 -0.932697 Vib (Bot) 6 0.341284D+00 -0.466885 -1.075041 Vib (Bot) 7 0.311902D+00 -0.505982 -1.165066 Vib (V=0) 0.512133D+01 0.709383 1.633414 Vib (V=0) 1 0.164200D+01 0.215372 0.495912 Vib (V=0) 2 0.137853D+01 0.139418 0.321021 Vib (V=0) 3 0.119502D+01 0.077375 0.178163 Vib (V=0) 4 0.118198D+01 0.072610 0.167192 Vib (V=0) 5 0.113627D+01 0.055480 0.127748 Vib (V=0) 6 0.110537D+01 0.043508 0.100181 Vib (V=0) 7 0.108931D+01 0.037150 0.085542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645492D+05 4.809891 11.075182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006887 -0.000005709 0.000000000 2 6 0.000036468 0.000016577 0.000000000 3 1 0.000008031 0.000004968 -0.000000324 4 1 0.000001975 -0.000002194 -0.000005651 5 1 0.000001975 -0.000002194 0.000005651 6 1 0.000008031 0.000004968 0.000000324 7 6 -0.000014815 -0.000001749 -0.000025466 8 6 -0.000014815 -0.000001749 0.000025466 9 1 0.000006887 0.000005709 0.000000000 10 6 -0.000036468 -0.000016577 0.000000000 11 1 -0.000008031 -0.000004968 0.000000324 12 1 -0.000001975 0.000002194 0.000005651 13 1 -0.000001975 0.000002194 -0.000005651 14 1 -0.000008031 -0.000004968 -0.000000324 15 6 0.000014815 0.000001749 0.000025466 16 6 0.000014815 0.000001749 -0.000025466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036468 RMS 0.000012394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023286 RMS 0.000005651 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 --- -0.03987 0.00455 0.00759 0.00944 0.01135 Eigenvalues --- 0.01541 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04295 0.04569 0.05224 0.05363 0.05466 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07181 Eigenvalues --- 0.07378 0.07580 0.08836 0.10564 0.11485 Eigenvalues --- 0.13866 0.15140 0.15275 0.34244 0.34808 Eigenvalues --- 0.34954 0.35056 0.35138 0.35231 0.35276 Eigenvalues --- 0.35529 0.35583 0.35686 0.35882 0.41742 Eigenvalues --- 0.45075 0.47080 Eigenvectors required to have negative eigenvalues: R9 R8 R2 R12 R11 1 -0.56424 0.56424 -0.11338 -0.11338 0.11338 R3 D35 D11 D42 D4 1 0.11338 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 61.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.29D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65976 0.00002 0.00000 0.00005 0.00005 2.65980 R3 2.65976 0.00002 0.00000 0.00005 0.00005 2.65980 R4 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 3.71836 0.00001 0.00000 0.00013 0.00013 3.71849 R9 3.71836 0.00001 0.00000 0.00013 0.00013 3.71849 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65976 0.00002 0.00000 0.00005 0.00005 2.65980 R12 2.65976 0.00002 0.00000 0.00005 0.00005 2.65980 R13 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A3 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A4 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A5 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A6 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A7 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A8 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A9 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A10 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A11 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A12 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A13 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A14 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A15 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A17 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A18 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A19 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A20 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A21 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A22 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A23 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A24 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A25 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A26 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A27 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A28 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A29 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A30 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 D1 -0.39477 0.00000 0.00000 0.00007 0.00007 -0.39470 D2 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D3 1.56685 0.00000 0.00000 0.00004 0.00004 1.56689 D4 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 D5 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72287 D6 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13779 D7 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D8 0.39477 0.00000 0.00000 -0.00007 -0.00007 0.39470 D9 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56689 D10 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72287 D11 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D12 1.13775 0.00000 0.00000 0.00004 0.00004 1.13779 D13 0.94286 0.00000 0.00000 0.00002 0.00002 0.94288 D14 -1.17475 0.00000 0.00000 0.00002 0.00002 -1.17474 D15 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D16 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D17 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98080 D18 -1.02920 0.00000 0.00000 -0.00003 -0.00003 -1.02923 D19 -1.17475 0.00000 0.00000 0.00002 0.00002 -1.17474 D20 2.99081 0.00000 0.00000 0.00002 0.00002 2.99083 D21 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98080 D22 -0.94286 0.00000 0.00000 -0.00002 -0.00002 -0.94288 D23 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D24 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D25 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D26 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98080 D27 -2.99081 0.00000 0.00000 -0.00002 -0.00002 -2.99083 D28 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D29 1.02920 0.00000 0.00000 0.00003 0.00003 1.02923 D30 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98080 D31 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56689 D32 0.39477 0.00000 0.00000 -0.00007 -0.00007 0.39470 D33 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D34 1.13775 0.00000 0.00000 0.00004 0.00004 1.13779 D35 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D36 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72287 D37 1.56685 0.00000 0.00000 0.00004 0.00004 1.56689 D38 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D39 -0.39477 0.00000 0.00000 0.00007 0.00007 -0.39470 D40 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13779 D41 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72287 D42 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-4.040758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,7) 1.4075 -DE/DX = 0.0 ! ! R3 R(2,8) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,8) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(7,16) 1.9677 -DE/DX = 0.0 ! ! R9 R(8,15) 1.9677 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(10,15) 1.4075 -DE/DX = 0.0 ! ! R12 R(10,16) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0886 -DE/DX = 0.0 ! ! R14 R(12,16) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(1,2,7) 117.6358 -DE/DX = 0.0 ! ! A2 A(1,2,8) 117.6358 -DE/DX = 0.0 ! ! A3 A(7,2,8) 119.9538 -DE/DX = 0.0 ! ! A4 A(2,7,5) 118.2552 -DE/DX = 0.0 ! ! A5 A(2,7,6) 117.9654 -DE/DX = 0.0 ! ! A6 A(2,7,16) 103.6313 -DE/DX = 0.0 ! ! A7 A(5,7,6) 112.4953 -DE/DX = 0.0 ! ! A8 A(5,7,16) 102.3885 -DE/DX = 0.0 ! ! A9 A(6,7,16) 97.7487 -DE/DX = 0.0 ! ! A10 A(2,8,3) 117.9654 -DE/DX = 0.0 ! ! A11 A(2,8,4) 118.2552 -DE/DX = 0.0 ! ! A12 A(2,8,15) 103.6313 -DE/DX = 0.0 ! ! A13 A(3,8,4) 112.4953 -DE/DX = 0.0 ! ! A14 A(3,8,15) 97.7487 -DE/DX = 0.0 ! ! A15 A(4,8,15) 102.3885 -DE/DX = 0.0 ! ! A16 A(9,10,15) 117.6358 -DE/DX = 0.0 ! ! A17 A(9,10,16) 117.6358 -DE/DX = 0.0 ! ! A18 A(15,10,16) 119.9538 -DE/DX = 0.0 ! ! A19 A(8,15,10) 103.6313 -DE/DX = 0.0 ! ! A20 A(8,15,13) 102.3885 -DE/DX = 0.0 ! ! A21 A(8,15,14) 97.7487 -DE/DX = 0.0 ! ! A22 A(10,15,13) 118.2552 -DE/DX = 0.0 ! ! A23 A(10,15,14) 117.9654 -DE/DX = 0.0 ! ! A24 A(13,15,14) 112.4953 -DE/DX = 0.0 ! ! A25 A(7,16,10) 103.6313 -DE/DX = 0.0 ! ! A26 A(7,16,11) 97.7487 -DE/DX = 0.0 ! ! A27 A(7,16,12) 102.3885 -DE/DX = 0.0 ! ! A28 A(10,16,11) 117.9654 -DE/DX = 0.0 ! ! A29 A(10,16,12) 118.2552 -DE/DX = 0.0 ! ! A30 A(11,16,12) 112.4953 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -22.6185 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -163.6173 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 89.7741 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.5808 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 41.4204 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -65.1882 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 163.6173 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 22.6185 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -89.7741 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -41.4204 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.5808 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 65.1882 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.0221 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -67.3084 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.5265 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.5265 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.196 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -58.9691 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -67.3084 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 171.3611 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.196 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.0221 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.5265 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 67.3084 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 67.3084 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.196 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -171.3611 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.5265 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 58.9691 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.196 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -89.7741 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 22.6185 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 163.6173 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 65.1882 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.5808 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -41.4204 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 89.7741 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -163.6173 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -22.6185 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -65.1882 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 41.4204 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 15:38:22 2014.