Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8248. 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 rhf/3-21g scrf=check guess=tcheck geom= connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=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=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- 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) 118.1934 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 118.1934 calculate D2E/DX2 analytically ! ! A3 A(7,2,8) 120.5031 calculate D2E/DX2 analytically ! ! A4 A(2,7,5) 119.0488 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 118.9295 calculate D2E/DX2 analytically ! ! A6 A(2,7,16) 101.8418 calculate D2E/DX2 analytically ! ! A7 A(5,7,6) 113.7806 calculate D2E/DX2 analytically ! ! A8 A(5,7,16) 100.5096 calculate D2E/DX2 analytically ! ! A9 A(6,7,16) 96.3986 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 118.9295 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 119.0488 calculate D2E/DX2 analytically ! ! A12 A(2,8,15) 101.8418 calculate D2E/DX2 analytically ! ! A13 A(3,8,4) 113.7806 calculate D2E/DX2 analytically ! ! A14 A(3,8,15) 96.3986 calculate D2E/DX2 analytically ! ! A15 A(4,8,15) 100.5096 calculate D2E/DX2 analytically ! ! A16 A(9,10,15) 118.1934 calculate D2E/DX2 analytically ! ! A17 A(9,10,16) 118.1934 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) 96.3986 calculate D2E/DX2 analytically ! ! A22 A(10,15,13) 119.0488 calculate D2E/DX2 analytically ! ! A23 A(10,15,14) 118.9295 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 113.7806 calculate D2E/DX2 analytically ! ! A25 A(7,16,10) 101.8418 calculate D2E/DX2 analytically ! ! A26 A(7,16,11) 96.3986 calculate D2E/DX2 analytically ! ! A27 A(7,16,12) 100.5096 calculate D2E/DX2 analytically ! ! A28 A(10,16,11) 118.9295 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 119.0488 calculate D2E/DX2 analytically ! ! A30 A(11,16,12) 113.7806 calculate D2E/DX2 analytically ! ! D1 D(1,2,7,5) -18.014 calculate D2E/DX2 analytically ! ! D2 D(1,2,7,6) -164.5267 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) -68.477 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 164.5267 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) 68.477 calculate D2E/DX2 analytically ! ! D13 D(2,7,16,10) 54.98 calculate D2E/DX2 analytically ! ! D14 D(2,7,16,11) -66.4103 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) 56.5102 calculate D2E/DX2 analytically ! ! D18 D(5,7,16,12) -59.1791 calculate D2E/DX2 analytically ! ! D19 D(6,7,16,10) -66.4103 calculate D2E/DX2 analytically ! ! D20 D(6,7,16,11) 172.1995 calculate D2E/DX2 analytically ! ! D21 D(6,7,16,12) 56.5102 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) 66.4103 calculate D2E/DX2 analytically ! ! D25 D(3,8,15,10) 66.4103 calculate D2E/DX2 analytically ! ! D26 D(3,8,15,13) -56.5102 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) 59.1791 calculate D2E/DX2 analytically ! ! D30 D(4,8,15,14) -56.5102 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) 164.5267 calculate D2E/DX2 analytically ! ! D34 D(16,10,15,8) 68.477 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) -164.5267 calculate D2E/DX2 analytically ! ! D39 D(9,10,16,12) -18.014 calculate D2E/DX2 analytically ! ! D40 D(15,10,16,7) -68.477 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-07 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 -1.317369 -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 -1.317369 -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 1.317369 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 1.317369 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 1.801445 0.000000 5 H 2.437860 2.130601 3.757450 4.252337 0.000000 6 H 3.056618 2.127625 2.557000 3.757450 1.801445 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 4.042740 4.042740 10 C 3.574002 2.879198 2.776984 3.479409 3.479409 11 H 2.921759 2.776984 4.023317 4.165236 2.544793 12 H 4.042740 3.479409 4.165236 5.000172 2.630467 13 H 4.042740 3.479409 2.544793 2.630467 5.000172 14 H 2.921759 2.776984 3.106257 2.544793 4.165236 15 C 3.199783 2.677095 2.392408 2.457180 4.036504 16 C 3.199783 2.677095 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 3.199783 3.199783 0.000000 10 C 2.776984 2.677095 2.677095 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 3.146764 2.021266 2.120968 1.388925 16 C 2.392408 2.021266 3.146764 2.120968 1.388925 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 H 3.757450 4.252337 0.000000 14 H 2.557000 3.757450 1.801445 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): 4.5915873 4.0325365 2.4714830 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582046221 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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= -0.497750 -0.497908 -0.502081 0.502242 Ang=-239.70 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?B) (?B) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (?B) (?B) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (?C) (?C) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.619320965 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701127. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.83D-02 1.27D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.14D-03 2.76D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.17D-04 2.47D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.21D-06 1.79D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 1.49D-08 2.27D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.55D-10 2.15D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 1.65D-12 2.39D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.41D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 111 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 (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) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10059 -1.03238 -0.95514 -0.87200 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65467 -0.63079 -0.60687 Alpha occ. eigenvalues -- -0.57244 -0.52872 -0.50793 -0.50750 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33682 -0.28129 Alpha virt. eigenvalues -- 0.14440 0.20649 0.27992 0.28786 0.30960 Alpha virt. eigenvalues -- 0.32790 0.33097 0.34102 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38449 0.38817 0.41872 0.53056 0.53988 Alpha virt. eigenvalues -- 0.57340 0.57381 0.88012 0.88847 0.89362 Alpha virt. eigenvalues -- 0.93587 0.97933 0.98268 1.06954 1.07141 Alpha virt. eigenvalues -- 1.07516 1.09160 1.12135 1.14671 1.20031 Alpha virt. eigenvalues -- 1.26117 1.28983 1.29564 1.31539 1.33167 Alpha virt. eigenvalues -- 1.34275 1.38367 1.40631 1.41960 1.43358 Alpha virt. eigenvalues -- 1.45994 1.48848 1.61239 1.62792 1.67649 Alpha virt. eigenvalues -- 1.77699 1.95793 2.00045 2.28252 2.30765 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468577 0.407709 0.002271 -0.002379 -0.002379 0.002271 2 C 0.407709 5.303455 -0.049692 -0.044452 -0.044452 -0.049692 3 H 0.002271 -0.049692 0.474336 -0.024110 -0.000041 0.001850 4 H -0.002379 -0.044452 -0.024110 0.471893 -0.000062 -0.000041 5 H -0.002379 -0.044452 -0.000041 -0.000062 0.471893 -0.024110 6 H 0.002271 -0.049692 0.001850 -0.000041 -0.024110 0.474336 7 C -0.042354 0.438515 0.000561 0.003385 0.387630 0.397096 8 C -0.042354 0.438515 0.397096 0.387630 0.003385 0.000561 9 H 0.000004 0.000010 0.000397 -0.000016 -0.000016 0.000397 10 C 0.000010 -0.052588 -0.006377 0.001082 0.001082 -0.006377 11 H 0.000397 -0.006377 -0.000005 -0.000011 -0.000565 0.000959 12 H -0.000016 0.001082 -0.000011 0.000000 -0.000290 -0.000565 13 H -0.000016 0.001082 -0.000565 -0.000290 0.000000 -0.000011 14 H 0.000397 -0.006377 0.000959 -0.000565 -0.000011 -0.000005 15 C 0.000217 -0.055722 -0.020967 -0.010562 0.000187 0.000461 16 C 0.000217 -0.055722 0.000461 0.000187 -0.010562 -0.020967 7 8 9 10 11 12 1 H -0.042354 -0.042354 0.000004 0.000010 0.000397 -0.000016 2 C 0.438515 0.438515 0.000010 -0.052588 -0.006377 0.001082 3 H 0.000561 0.397096 0.000397 -0.006377 -0.000005 -0.000011 4 H 0.003385 0.387630 -0.000016 0.001082 -0.000011 0.000000 5 H 0.387630 0.003385 -0.000016 0.001082 -0.000565 -0.000290 6 H 0.397096 0.000561 0.000397 -0.006377 0.000959 -0.000565 7 C 5.372915 -0.112970 0.000217 -0.055722 -0.020967 -0.010562 8 C -0.112970 5.372915 0.000217 -0.055722 0.000461 0.000187 9 H 0.000217 0.000217 0.468577 0.407709 0.002271 -0.002379 10 C -0.055722 -0.055722 0.407709 5.303455 -0.049692 -0.044452 11 H -0.020967 0.000461 0.002271 -0.049692 0.474336 -0.024110 12 H -0.010562 0.000187 -0.002379 -0.044452 -0.024110 0.471893 13 H 0.000187 -0.010562 -0.002379 -0.044452 -0.000041 -0.000062 14 H 0.000461 -0.020967 0.002271 -0.049692 0.001850 -0.000041 15 C -0.018508 0.093327 -0.042354 0.438515 0.000561 0.003385 16 C 0.093327 -0.018508 -0.042354 0.438515 0.397096 0.387630 13 14 15 16 1 H -0.000016 0.000397 0.000217 0.000217 2 C 0.001082 -0.006377 -0.055722 -0.055722 3 H -0.000565 0.000959 -0.020967 0.000461 4 H -0.000290 -0.000565 -0.010562 0.000187 5 H 0.000000 -0.000011 0.000187 -0.010562 6 H -0.000011 -0.000005 0.000461 -0.020967 7 C 0.000187 0.000461 -0.018508 0.093327 8 C -0.010562 -0.020967 0.093327 -0.018508 9 H -0.002379 0.002271 -0.042354 -0.042354 10 C -0.044452 -0.049692 0.438515 0.438515 11 H -0.000041 0.001850 0.000561 0.397096 12 H -0.000062 -0.000041 0.003385 0.387630 13 H 0.471893 -0.024110 0.387630 0.003385 14 H -0.024110 0.474336 0.397096 0.000561 15 C 0.387630 0.397096 5.372915 -0.112970 16 C 0.003385 0.000561 -0.112970 5.372915 Mulliken charges: 1 1 H 0.207427 2 C -0.225296 3 H 0.223837 4 H 0.218310 5 H 0.218310 6 H 0.223837 7 C -0.433213 8 C -0.433213 9 H 0.207427 10 C -0.225296 11 H 0.223837 12 H 0.218310 13 H 0.218310 14 H 0.223837 15 C -0.433213 16 C -0.433213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017868 7 C 0.008934 8 C 0.008934 10 C -0.017868 15 C 0.008934 16 C 0.008934 APT charges: 1 1 H 0.467571 2 C -0.374226 3 H 0.401684 4 H 0.531757 5 H 0.531757 6 H 0.401684 7 C -0.980113 8 C -0.980113 9 H 0.467571 10 C -0.374226 11 H 0.401684 12 H 0.531757 13 H 0.531757 14 H 0.401684 15 C -0.980113 16 C -0.980113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.093344 7 C -0.046672 8 C -0.046672 10 C 0.093344 15 C -0.046672 16 C -0.046672 Electronic spatial extent (au): = 569.9206 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= -36.9116 YY= -44.3468 ZZ= -35.6376 XY= 2.0929 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0537 YY= -5.3815 ZZ= 3.3277 XY= 2.0929 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= -86.6097 YYYY= -404.2753 ZZZZ= -308.1498 XXXY= 3.8401 XXXZ= 0.0000 YYYX= 14.8542 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6689 XXZZ= -68.8833 YYZZ= -111.4652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3949 N-N= 2.317582046221D+02 E-N=-1.001856740188D+03 KE= 2.312265041056D+02 Symmetry AG KE= 7.470546745917D+01 Symmetry BG KE= 3.950892608820D+01 Symmetry AU KE= 4.131897311783D+01 Symmetry BU KE= 7.569313744038D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.748 7.221 63.949 0.000 0.000 69.223 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 -0.000000489 0.000003991 0.000000000 2 6 0.000107610 -0.000141210 0.000000000 3 1 0.000032773 -0.000047751 0.000099120 4 1 -0.000077328 0.000001709 0.000281224 5 1 -0.000077328 0.000001709 -0.000281224 6 1 0.000032773 -0.000047751 -0.000099120 7 6 -0.000018462 0.000117356 0.000597890 8 6 -0.000018462 0.000117356 -0.000597890 9 1 0.000000489 -0.000003991 0.000000000 10 6 -0.000107610 0.000141210 0.000000000 11 1 -0.000032773 0.000047751 -0.000099120 12 1 0.000077328 -0.000001709 -0.000281224 13 1 0.000077328 -0.000001709 0.000281224 14 1 -0.000032773 0.000047751 0.000099120 15 6 0.000018462 -0.000117356 -0.000597890 16 6 0.000018462 -0.000117356 0.000597890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597890 RMS 0.000201164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273686 RMS 0.000083689 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 --- -0.07433 0.00547 0.01089 0.01455 0.01664 Eigenvalues --- 0.02071 0.02900 0.03079 0.04508 0.04660 Eigenvalues --- 0.04984 0.05228 0.06165 0.06302 0.06413 Eigenvalues --- 0.06664 0.06713 0.06837 0.07152 0.08317 Eigenvalues --- 0.08356 0.08695 0.10401 0.12715 0.13935 Eigenvalues --- 0.16252 0.17242 0.18084 0.36707 0.38835 Eigenvalues --- 0.38929 0.39005 0.39060 0.39182 0.39191 Eigenvalues --- 0.39615 0.39700 0.39782 0.39790 0.47233 Eigenvalues --- 0.51558 0.54501 Eigenvectors required to have negative eigenvalues: R9 R8 R2 R12 R3 1 0.55163 -0.55163 0.14723 0.14723 -0.14723 R11 D11 D35 D4 D42 1 -0.14723 -0.11277 -0.11277 -0.11277 -0.11277 RFO step: Lambda0=0.000000000D+00 Lambda=-3.02593146D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043871 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 3.06D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R3 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R4 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 R5 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R6 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R7 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 R8 3.81964 0.00000 0.00000 -0.00158 -0.00158 3.81806 R9 3.81964 0.00000 0.00000 -0.00158 -0.00158 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R12 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R13 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 R14 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R15 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R16 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 A1 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A2 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A3 2.10318 0.00003 0.00000 -0.00003 -0.00003 2.10314 A4 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A5 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A6 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A7 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 A8 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A9 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A10 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A11 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A12 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A13 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 A14 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A15 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A16 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A17 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A18 2.10318 0.00003 0.00000 -0.00003 -0.00003 2.10314 A19 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A20 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A21 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A22 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A23 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A24 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 A25 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A26 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A27 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A28 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A29 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A30 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 D1 -0.31440 -0.00004 0.00000 -0.00116 -0.00116 -0.31556 D2 -2.87153 0.00003 0.00000 0.00050 0.00050 -2.87103 D3 1.59232 0.00001 0.00000 -0.00007 -0.00007 1.59224 D4 -3.10187 -0.00005 0.00000 -0.00082 -0.00082 -3.10268 D5 0.62419 0.00002 0.00000 0.00084 0.00084 0.62503 D6 -1.19515 0.00000 0.00000 0.00028 0.00028 -1.19487 D7 2.87153 -0.00003 0.00000 -0.00050 -0.00050 2.87103 D8 0.31440 0.00004 0.00000 0.00116 0.00116 0.31556 D9 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D10 -0.62419 -0.00002 0.00000 -0.00084 -0.00084 -0.62503 D11 3.10187 0.00005 0.00000 0.00082 0.00082 3.10268 D12 1.19515 0.00000 0.00000 -0.00028 -0.00028 1.19487 D13 0.95958 -0.00003 0.00000 -0.00008 -0.00008 0.95950 D14 -1.15908 0.00002 0.00000 0.00068 0.00068 -1.15839 D15 3.10495 -0.00005 0.00000 -0.00041 -0.00041 3.10453 D16 3.10495 -0.00005 0.00000 -0.00041 -0.00041 3.10453 D17 0.98629 0.00001 0.00000 0.00035 0.00035 0.98664 D18 -1.03287 -0.00006 0.00000 -0.00075 -0.00075 -1.03362 D19 -1.15908 0.00002 0.00000 0.00068 0.00068 -1.15839 D20 3.00545 0.00008 0.00000 0.00145 0.00145 3.00690 D21 0.98629 0.00001 0.00000 0.00035 0.00035 0.98664 D22 -0.95958 0.00003 0.00000 0.00008 0.00008 -0.95950 D23 -3.10495 0.00005 0.00000 0.00041 0.00041 -3.10453 D24 1.15908 -0.00002 0.00000 -0.00068 -0.00068 1.15839 D25 1.15908 -0.00002 0.00000 -0.00068 -0.00068 1.15839 D26 -0.98629 -0.00001 0.00000 -0.00035 -0.00035 -0.98664 D27 -3.00545 -0.00008 0.00000 -0.00145 -0.00145 -3.00690 D28 -3.10495 0.00005 0.00000 0.00041 0.00041 -3.10453 D29 1.03287 0.00006 0.00000 0.00075 0.00075 1.03362 D30 -0.98629 -0.00001 0.00000 -0.00035 -0.00035 -0.98664 D31 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D32 0.31440 0.00004 0.00000 0.00116 0.00116 0.31556 D33 2.87153 -0.00003 0.00000 -0.00050 -0.00050 2.87103 D34 1.19515 0.00000 0.00000 -0.00028 -0.00028 1.19487 D35 3.10187 0.00005 0.00000 0.00082 0.00082 3.10268 D36 -0.62419 -0.00002 0.00000 -0.00084 -0.00084 -0.62503 D37 1.59232 0.00001 0.00000 -0.00007 -0.00007 1.59224 D38 -2.87153 0.00003 0.00000 0.00050 0.00050 -2.87103 D39 -0.31440 -0.00004 0.00000 -0.00116 -0.00116 -0.31556 D40 -1.19515 0.00000 0.00000 0.00028 0.00028 -1.19487 D41 0.62419 0.00002 0.00000 0.00084 0.00084 0.62503 D42 -3.10187 -0.00005 0.00000 -0.00082 -0.00082 -3.10268 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.512966D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(2,7) 1.3889 -DE/DX = 0.0002 ! ! R3 R(2,8) 1.3889 -DE/DX = 0.0002 ! ! R4 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0764 -DE/DX = -0.0003 ! ! R6 R(5,7) 1.0764 -DE/DX = -0.0003 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(7,16) 2.0213 -DE/DX = 0.0 ! ! R9 R(8,15) 2.0213 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(10,15) 1.3889 -DE/DX = 0.0002 ! ! R12 R(10,16) 1.3889 -DE/DX = 0.0002 ! ! R13 R(11,16) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,16) 1.0764 -DE/DX = -0.0003 ! ! R15 R(13,15) 1.0764 -DE/DX = -0.0003 ! ! R16 R(14,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(1,2,7) 118.1934 -DE/DX = 0.0 ! ! A2 A(1,2,8) 118.1934 -DE/DX = 0.0 ! ! A3 A(7,2,8) 120.5031 -DE/DX = 0.0 ! ! A4 A(2,7,5) 119.0488 -DE/DX = 0.0 ! ! A5 A(2,7,6) 118.9295 -DE/DX = -0.0001 ! ! A6 A(2,7,16) 101.8418 -DE/DX = 0.0 ! ! A7 A(5,7,6) 113.7806 -DE/DX = 0.0 ! ! A8 A(5,7,16) 100.5096 -DE/DX = 0.0001 ! ! A9 A(6,7,16) 96.3986 -DE/DX = 0.0 ! ! A10 A(2,8,3) 118.9295 -DE/DX = -0.0001 ! ! A11 A(2,8,4) 119.0488 -DE/DX = 0.0 ! ! A12 A(2,8,15) 101.8418 -DE/DX = 0.0 ! ! A13 A(3,8,4) 113.7806 -DE/DX = 0.0 ! ! A14 A(3,8,15) 96.3986 -DE/DX = 0.0 ! ! A15 A(4,8,15) 100.5096 -DE/DX = 0.0001 ! ! A16 A(9,10,15) 118.1934 -DE/DX = 0.0 ! ! A17 A(9,10,16) 118.1934 -DE/DX = 0.0 ! ! A18 A(15,10,16) 120.5031 -DE/DX = 0.0 ! ! A19 A(8,15,10) 101.8418 -DE/DX = 0.0 ! ! A20 A(8,15,13) 100.5096 -DE/DX = 0.0001 ! ! A21 A(8,15,14) 96.3986 -DE/DX = 0.0 ! ! A22 A(10,15,13) 119.0488 -DE/DX = 0.0 ! ! A23 A(10,15,14) 118.9295 -DE/DX = -0.0001 ! ! A24 A(13,15,14) 113.7806 -DE/DX = 0.0 ! ! A25 A(7,16,10) 101.8418 -DE/DX = 0.0 ! ! A26 A(7,16,11) 96.3986 -DE/DX = 0.0 ! ! A27 A(7,16,12) 100.5096 -DE/DX = 0.0001 ! ! A28 A(10,16,11) 118.9295 -DE/DX = -0.0001 ! ! A29 A(10,16,12) 119.0488 -DE/DX = 0.0 ! ! A30 A(11,16,12) 113.7806 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -18.014 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -164.5267 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 91.2329 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.724 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 35.7633 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -68.477 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 164.5267 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 18.014 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -91.2329 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -35.7633 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.724 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 68.477 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.98 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -66.4103 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.9004 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.9004 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.5102 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.1791 -DE/DX = -0.0001 ! ! D19 D(6,7,16,10) -66.4103 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 172.1995 -DE/DX = 0.0001 ! ! D21 D(6,7,16,12) 56.5102 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.98 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.9004 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 66.4103 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 66.4103 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.5102 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -172.1995 -DE/DX = -0.0001 ! ! D28 D(4,8,15,10) -177.9004 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 59.1791 -DE/DX = 0.0001 ! ! D30 D(4,8,15,14) -56.5102 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -91.2329 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 18.014 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 164.5267 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 68.477 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.724 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -35.7633 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 91.2329 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -164.5267 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -18.014 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -68.477 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 35.7633 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 -1.317369 -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 -1.317369 -0.822645 1.278500 7 6 0 -0.256775 -0.977469 1.205882 8 6 0 -0.256774 -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 1.317369 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 1.317369 0.822645 -1.278500 15 6 0 0.256775 0.977469 -1.205882 16 6 0 0.256774 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 1.801445 0.000000 5 H 2.437860 2.130601 3.757450 4.252337 0.000000 6 H 3.056618 2.127625 2.557000 3.757450 1.801445 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 4.042740 4.042740 10 C 3.574002 2.879198 2.776984 3.479409 3.479409 11 H 2.921759 2.776984 4.023317 4.165236 2.544793 12 H 4.042740 3.479409 4.165236 5.000172 2.630467 13 H 4.042740 3.479409 2.544793 2.630467 5.000172 14 H 2.921759 2.776984 3.106257 2.544793 4.165236 15 C 3.199783 2.677095 2.392408 2.457180 4.036504 16 C 3.199783 2.677095 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 3.199783 3.199783 0.000000 10 C 2.776984 2.677095 2.677095 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 3.146764 2.021266 2.120968 1.388925 16 C 2.392408 2.021266 3.146764 2.120968 1.388925 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 H 3.757450 4.252337 0.000000 14 H 2.557000 3.757450 1.801445 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): 4.5915873 4.0325365 2.4714830 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|KWL11|15-Mar-2014 |0||# opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=tcheck g eom=connectivity||Title Card Required||0,1|H,1.27969827,-1.80427231,0. 0000000019|C,0.27769298,-1.41256208,0.0000000015|H,-1.31736938,-0.8226 453,-1.27850005|H,0.19876904,-1.3001267,-2.1261683|H,0.19876904,-1.300 1266955,2.1261683027|H,-1.31736938,-0.8226452973,1.2785000517|C,-0.256 7745,-0.9774692,1.20588195|C,-0.2567745,-0.9774692025,-1.2058819479|H, -1.27969827,1.80427231,-0.0000000019|C,-0.27769298,1.41256208,-0.00000 00015|H,1.31736938,0.8226453,1.27850005|H,-0.19876904,1.3001267,2.1261 683|H,-0.19876904,1.3001266955,-2.1261683027|H,1.31736938,0.8226452973 ,-1.2785000517|C,0.2567745,0.9774692,-1.20588195|C,0.2567745,0.9774692 025,1.2058819479||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.619321|R MSD=1.925e-009|RMSF=2.012e-004|Dipole=0.,0.,0.|Polar=0.,0.,0.,0.,0.,0. |Quadrupole=1.5537164,-4.0278149,2.4740986,-1.5073952,0.,0.|PG=C02H [S GH(C2H2),X(C4H8)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 15:18:27 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "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,0,1.27969827,-1.80427231,0.0000000019 C,0,0.27769298,-1.41256208,0.0000000015 H,0,-1.31736938,-0.8226453,-1.27850005 H,0,0.19876904,-1.3001267,-2.1261683 H,0,0.19876904,-1.3001266955,2.1261683027 H,0,-1.31736938,-0.8226452973,1.2785000517 C,0,-0.2567745,-0.9774692,1.20588195 C,0,-0.2567745,-0.9774692025,-1.2058819479 H,0,-1.27969827,1.80427231,-0.0000000019 C,0,-0.27769298,1.41256208,-0.0000000015 H,0,1.31736938,0.8226453,1.27850005 H,0,-0.19876904,1.3001267,2.1261683 H,0,-0.19876904,1.3001266955,-2.1261683027 H,0,1.31736938,0.8226452973,-1.2785000517 C,0,0.2567745,0.9774692,-1.20588195 C,0,0.2567745,0.9774692025,1.2058819479 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 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) 118.1934 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 118.1934 calculate D2E/DX2 analytically ! ! A3 A(7,2,8) 120.5031 calculate D2E/DX2 analytically ! ! A4 A(2,7,5) 119.0488 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 118.9295 calculate D2E/DX2 analytically ! ! A6 A(2,7,16) 101.8418 calculate D2E/DX2 analytically ! ! A7 A(5,7,6) 113.7806 calculate D2E/DX2 analytically ! ! A8 A(5,7,16) 100.5096 calculate D2E/DX2 analytically ! ! A9 A(6,7,16) 96.3986 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 118.9295 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 119.0488 calculate D2E/DX2 analytically ! ! A12 A(2,8,15) 101.8418 calculate D2E/DX2 analytically ! ! A13 A(3,8,4) 113.7806 calculate D2E/DX2 analytically ! ! A14 A(3,8,15) 96.3986 calculate D2E/DX2 analytically ! ! A15 A(4,8,15) 100.5096 calculate D2E/DX2 analytically ! ! A16 A(9,10,15) 118.1934 calculate D2E/DX2 analytically ! ! A17 A(9,10,16) 118.1934 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) 96.3986 calculate D2E/DX2 analytically ! ! A22 A(10,15,13) 119.0488 calculate D2E/DX2 analytically ! ! A23 A(10,15,14) 118.9295 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 113.7806 calculate D2E/DX2 analytically ! ! A25 A(7,16,10) 101.8418 calculate D2E/DX2 analytically ! ! A26 A(7,16,11) 96.3986 calculate D2E/DX2 analytically ! ! A27 A(7,16,12) 100.5096 calculate D2E/DX2 analytically ! ! A28 A(10,16,11) 118.9295 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 119.0488 calculate D2E/DX2 analytically ! ! A30 A(11,16,12) 113.7806 calculate D2E/DX2 analytically ! ! D1 D(1,2,7,5) -18.014 calculate D2E/DX2 analytically ! ! D2 D(1,2,7,6) -164.5267 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) -68.477 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 164.5267 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) 68.477 calculate D2E/DX2 analytically ! ! D13 D(2,7,16,10) 54.98 calculate D2E/DX2 analytically ! ! D14 D(2,7,16,11) -66.4103 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) 56.5102 calculate D2E/DX2 analytically ! ! D18 D(5,7,16,12) -59.1791 calculate D2E/DX2 analytically ! ! D19 D(6,7,16,10) -66.4103 calculate D2E/DX2 analytically ! ! D20 D(6,7,16,11) 172.1995 calculate D2E/DX2 analytically ! ! D21 D(6,7,16,12) 56.5102 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) 66.4103 calculate D2E/DX2 analytically ! ! D25 D(3,8,15,10) 66.4103 calculate D2E/DX2 analytically ! ! D26 D(3,8,15,13) -56.5102 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) 59.1791 calculate D2E/DX2 analytically ! ! D30 D(4,8,15,14) -56.5102 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) 164.5267 calculate D2E/DX2 analytically ! ! D34 D(16,10,15,8) 68.477 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) -164.5267 calculate D2E/DX2 analytically ! ! D39 D(9,10,16,12) -18.014 calculate D2E/DX2 analytically ! ! D40 D(15,10,16,7) -68.477 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-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 1.279698 -1.804272 0.000000 2 6 0 0.277693 -1.412562 0.000000 3 1 0 -1.317369 -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 -1.317369 -0.822645 1.278500 7 6 0 -0.256775 -0.977469 1.205882 8 6 0 -0.256774 -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 1.317369 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 1.317369 0.822645 -1.278500 15 6 0 0.256774 0.977469 -1.205882 16 6 0 0.256774 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 1.801445 0.000000 5 H 2.437860 2.130601 3.757450 4.252337 0.000000 6 H 3.056618 2.127625 2.557000 3.757450 1.801445 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 4.042740 4.042740 10 C 3.574002 2.879198 2.776984 3.479409 3.479409 11 H 2.921759 2.776984 4.023317 4.165236 2.544793 12 H 4.042740 3.479409 4.165236 5.000172 2.630467 13 H 4.042740 3.479409 2.544793 2.630467 5.000172 14 H 2.921759 2.776984 3.106257 2.544793 4.165236 15 C 3.199783 2.677095 2.392408 2.457180 4.036504 16 C 3.199783 2.677095 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 3.199783 3.199783 0.000000 10 C 2.776984 2.677095 2.677095 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 3.146764 2.021266 2.120968 1.388925 16 C 2.392408 2.021266 3.146764 2.120968 1.388925 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 H 3.757450 4.252337 0.000000 14 H 2.557000 3.757450 1.801445 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): 4.5915873 4.0325365 2.4714830 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582046214 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320965 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.00D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.45D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.75D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.05D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 4.47D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.83D-02 1.27D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.14D-03 2.76D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.17D-04 2.47D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.21D-06 1.79D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 1.49D-08 2.27D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.55D-10 2.15D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 1.65D-12 2.39D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.41D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (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) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10059 -1.03238 -0.95514 -0.87200 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65467 -0.63079 -0.60687 Alpha occ. eigenvalues -- -0.57244 -0.52872 -0.50793 -0.50750 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33682 -0.28129 Alpha virt. eigenvalues -- 0.14440 0.20649 0.27992 0.28786 0.30960 Alpha virt. eigenvalues -- 0.32790 0.33097 0.34102 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38449 0.38817 0.41872 0.53056 0.53988 Alpha virt. eigenvalues -- 0.57340 0.57381 0.88012 0.88847 0.89362 Alpha virt. eigenvalues -- 0.93587 0.97933 0.98268 1.06954 1.07141 Alpha virt. eigenvalues -- 1.07516 1.09160 1.12135 1.14671 1.20031 Alpha virt. eigenvalues -- 1.26117 1.28983 1.29564 1.31539 1.33167 Alpha virt. eigenvalues -- 1.34275 1.38367 1.40631 1.41960 1.43358 Alpha virt. eigenvalues -- 1.45994 1.48848 1.61239 1.62792 1.67649 Alpha virt. eigenvalues -- 1.77699 1.95793 2.00045 2.28252 2.30765 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468577 0.407709 0.002271 -0.002379 -0.002379 0.002271 2 C 0.407709 5.303455 -0.049692 -0.044452 -0.044452 -0.049692 3 H 0.002271 -0.049692 0.474336 -0.024110 -0.000041 0.001850 4 H -0.002379 -0.044452 -0.024110 0.471893 -0.000062 -0.000041 5 H -0.002379 -0.044452 -0.000041 -0.000062 0.471893 -0.024110 6 H 0.002271 -0.049692 0.001850 -0.000041 -0.024110 0.474336 7 C -0.042354 0.438515 0.000561 0.003385 0.387630 0.397096 8 C -0.042354 0.438515 0.397096 0.387630 0.003385 0.000561 9 H 0.000004 0.000010 0.000397 -0.000016 -0.000016 0.000397 10 C 0.000010 -0.052588 -0.006377 0.001082 0.001082 -0.006377 11 H 0.000397 -0.006377 -0.000005 -0.000011 -0.000565 0.000959 12 H -0.000016 0.001082 -0.000011 0.000000 -0.000290 -0.000565 13 H -0.000016 0.001082 -0.000565 -0.000290 0.000000 -0.000011 14 H 0.000397 -0.006377 0.000959 -0.000565 -0.000011 -0.000005 15 C 0.000217 -0.055722 -0.020967 -0.010562 0.000187 0.000461 16 C 0.000217 -0.055722 0.000461 0.000187 -0.010562 -0.020967 7 8 9 10 11 12 1 H -0.042354 -0.042354 0.000004 0.000010 0.000397 -0.000016 2 C 0.438515 0.438515 0.000010 -0.052588 -0.006377 0.001082 3 H 0.000561 0.397096 0.000397 -0.006377 -0.000005 -0.000011 4 H 0.003385 0.387630 -0.000016 0.001082 -0.000011 0.000000 5 H 0.387630 0.003385 -0.000016 0.001082 -0.000565 -0.000290 6 H 0.397096 0.000561 0.000397 -0.006377 0.000959 -0.000565 7 C 5.372915 -0.112970 0.000217 -0.055722 -0.020967 -0.010562 8 C -0.112970 5.372915 0.000217 -0.055722 0.000461 0.000187 9 H 0.000217 0.000217 0.468577 0.407709 0.002271 -0.002379 10 C -0.055722 -0.055722 0.407709 5.303455 -0.049692 -0.044452 11 H -0.020967 0.000461 0.002271 -0.049692 0.474336 -0.024110 12 H -0.010562 0.000187 -0.002379 -0.044452 -0.024110 0.471893 13 H 0.000187 -0.010562 -0.002379 -0.044452 -0.000041 -0.000062 14 H 0.000461 -0.020967 0.002271 -0.049692 0.001850 -0.000041 15 C -0.018508 0.093327 -0.042354 0.438515 0.000561 0.003385 16 C 0.093327 -0.018508 -0.042354 0.438515 0.397096 0.387630 13 14 15 16 1 H -0.000016 0.000397 0.000217 0.000217 2 C 0.001082 -0.006377 -0.055722 -0.055722 3 H -0.000565 0.000959 -0.020967 0.000461 4 H -0.000290 -0.000565 -0.010562 0.000187 5 H 0.000000 -0.000011 0.000187 -0.010562 6 H -0.000011 -0.000005 0.000461 -0.020967 7 C 0.000187 0.000461 -0.018508 0.093327 8 C -0.010562 -0.020967 0.093327 -0.018508 9 H -0.002379 0.002271 -0.042354 -0.042354 10 C -0.044452 -0.049692 0.438515 0.438515 11 H -0.000041 0.001850 0.000561 0.397096 12 H -0.000062 -0.000041 0.003385 0.387630 13 H 0.471893 -0.024110 0.387630 0.003385 14 H -0.024110 0.474336 0.397096 0.000561 15 C 0.387630 0.397096 5.372915 -0.112970 16 C 0.003385 0.000561 -0.112970 5.372915 Mulliken charges: 1 1 H 0.207427 2 C -0.225296 3 H 0.223837 4 H 0.218310 5 H 0.218310 6 H 0.223837 7 C -0.433213 8 C -0.433213 9 H 0.207427 10 C -0.225296 11 H 0.223837 12 H 0.218310 13 H 0.218310 14 H 0.223837 15 C -0.433213 16 C -0.433213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017868 7 C 0.008934 8 C 0.008934 10 C -0.017868 15 C 0.008934 16 C 0.008934 APT charges: 1 1 H 0.027469 2 C -0.211922 3 H -0.009674 4 H 0.017817 5 H 0.017817 6 H -0.009674 7 C 0.084084 8 C 0.084084 9 H 0.027469 10 C -0.211922 11 H -0.009674 12 H 0.017817 13 H 0.017817 14 H -0.009674 15 C 0.084084 16 C 0.084084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.184453 7 C 0.092227 8 C 0.092227 10 C -0.184453 15 C 0.092227 16 C 0.092227 Electronic spatial extent (au): = 569.9206 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= -36.9116 YY= -44.3468 ZZ= -35.6376 XY= 2.0929 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0537 YY= -5.3815 ZZ= 3.3277 XY= 2.0929 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= -86.6097 YYYY= -404.2753 ZZZZ= -308.1498 XXXY= 3.8401 XXXZ= 0.0000 YYYX= 14.8542 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6689 XXZZ= -68.8833 YYZZ= -111.4652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3949 N-N= 2.317582046214D+02 E-N=-1.001856740197D+03 KE= 2.312265041104D+02 Symmetry AG KE= 7.470546745735D+01 Symmetry BG KE= 3.950892609287D+01 Symmetry AU KE= 4.131897312226D+01 Symmetry BU KE= 7.569313743791D+01 Exact polarizability: 49.669 5.651 64.234 0.000 0.000 70.980 Approx polarizability: 45.748 7.221 63.949 0.000 0.000 69.223 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 --- -817.2939 -2.3416 -0.0035 -0.0003 0.0082 3.0271 Low frequencies --- 4.7520 209.7830 395.8964 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4509895 8.0082219 2.5429836 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000026 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 -- -817.2939 209.7830 395.8964 Red. masses -- 9.8887 2.2217 6.7605 Frc consts -- 3.8917 0.0576 0.6243 IR Inten -- 5.7616 1.5808 0.0000 Raman Activ -- 0.0000 0.0000 17.0427 Depolar (P) -- 0.0000 0.0000 0.3786 Depolar (U) -- 0.0000 0.0000 0.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.05 0.00 0.00 0.21 -0.04 0.26 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.06 -0.01 0.20 0.00 3 1 -0.05 0.20 0.05 -0.15 -0.17 -0.20 -0.01 0.16 -0.02 4 1 -0.04 0.00 -0.02 -0.33 -0.02 0.05 -0.02 0.25 0.01 5 1 0.04 0.00 -0.02 0.33 0.02 0.05 -0.02 0.25 -0.01 6 1 0.05 -0.20 0.05 0.15 0.17 -0.20 -0.01 0.16 0.02 7 6 -0.06 0.43 0.07 0.15 0.04 -0.03 -0.05 0.33 0.00 8 6 0.06 -0.43 0.07 -0.15 -0.04 -0.03 -0.05 0.33 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 0.21 0.04 -0.26 0.00 10 6 0.00 0.00 -0.13 0.00 0.00 0.06 0.01 -0.20 0.00 11 1 -0.05 0.20 0.05 -0.15 -0.17 -0.20 0.01 -0.16 0.02 12 1 -0.04 0.00 -0.02 -0.33 -0.02 0.05 0.02 -0.25 -0.01 13 1 0.04 0.00 -0.02 0.33 0.02 0.05 0.02 -0.25 0.01 14 1 0.05 -0.20 0.05 0.15 0.17 -0.20 0.01 -0.16 -0.02 15 6 -0.06 0.43 0.07 0.15 0.04 -0.03 0.05 -0.33 0.00 16 6 0.06 -0.43 0.07 -0.15 -0.04 -0.03 0.05 -0.33 0.00 4 5 6 BG BU AG Frequencies -- 419.0850 422.1166 497.6382 Red. masses -- 4.3773 1.9987 1.8053 Frc consts -- 0.4530 0.2098 0.2634 IR Inten -- 0.0000 6.3883 0.0000 Raman Activ -- 17.2723 0.0000 3.9231 Depolar (P) -- 0.7500 0.7500 0.5461 Depolar (U) -- 0.8571 0.8571 0.7064 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.25 -0.37 0.00 -0.15 0.10 0.00 2 6 0.00 0.00 0.12 0.14 -0.09 0.00 -0.11 0.00 0.00 3 1 -0.05 0.26 0.23 -0.10 0.18 -0.24 0.08 0.02 0.36 4 1 0.05 0.16 0.14 -0.16 -0.02 0.02 0.28 0.06 -0.03 5 1 -0.05 -0.16 0.14 -0.16 -0.02 -0.02 0.28 0.06 0.03 6 1 0.05 -0.26 0.23 -0.10 0.18 0.24 0.08 0.02 -0.36 7 6 0.04 -0.20 0.17 -0.06 0.05 0.05 0.06 0.00 -0.09 8 6 -0.04 0.20 0.17 -0.06 0.05 -0.05 0.06 0.00 0.09 9 1 0.00 0.00 -0.11 0.25 -0.37 0.00 0.15 -0.10 0.00 10 6 0.00 0.00 -0.12 0.14 -0.09 0.00 0.11 0.00 0.00 11 1 0.05 -0.26 -0.23 -0.10 0.18 -0.24 -0.08 -0.02 -0.36 12 1 -0.05 -0.16 -0.14 -0.16 -0.02 0.02 -0.28 -0.06 0.03 13 1 0.05 0.16 -0.14 -0.16 -0.02 -0.02 -0.28 -0.06 -0.03 14 1 -0.05 0.26 -0.23 -0.10 0.18 0.24 -0.08 -0.02 0.36 15 6 -0.04 0.20 -0.17 -0.06 0.05 0.05 -0.06 0.00 0.09 16 6 0.04 -0.20 -0.17 -0.06 0.05 -0.05 -0.06 0.00 -0.09 7 8 9 BU AG BU Frequencies -- 528.4979 574.5036 876.8707 Red. masses -- 1.5797 2.6385 1.6030 Frc consts -- 0.2600 0.5131 0.7262 IR Inten -- 1.2852 0.0000 170.8569 Raman Activ -- 0.0000 36.0484 0.0000 Depolar (P) -- 0.7500 0.7493 0.7500 Depolar (U) -- 0.8571 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.36 0.00 -0.13 0.58 0.00 0.18 -0.33 0.00 2 6 0.05 0.10 0.00 0.01 0.22 0.00 -0.02 0.15 0.00 3 1 0.01 -0.19 -0.27 0.09 -0.11 -0.11 -0.03 0.14 0.03 4 1 -0.24 0.00 0.03 -0.02 -0.06 0.01 0.12 -0.36 0.03 5 1 -0.24 0.00 -0.03 -0.02 -0.06 -0.01 0.12 -0.36 -0.03 6 1 0.01 -0.19 0.27 0.09 -0.11 0.11 -0.03 0.14 -0.03 7 6 0.00 -0.05 0.07 0.09 -0.06 0.05 -0.01 -0.04 0.02 8 6 0.00 -0.05 -0.07 0.09 -0.06 -0.05 -0.01 -0.04 -0.02 9 1 -0.06 0.36 0.00 0.13 -0.58 0.00 0.18 -0.33 0.00 10 6 0.05 0.10 0.00 -0.01 -0.22 0.00 -0.02 0.15 0.00 11 1 0.01 -0.19 -0.27 -0.09 0.11 0.11 -0.03 0.14 0.03 12 1 -0.24 0.00 0.03 0.02 0.06 -0.01 0.12 -0.36 0.03 13 1 -0.24 0.00 -0.03 0.02 0.06 0.01 0.12 -0.36 -0.03 14 1 0.01 -0.19 0.27 -0.09 0.11 -0.11 -0.03 0.14 -0.03 15 6 0.00 -0.05 0.07 -0.09 0.06 -0.05 -0.01 -0.04 0.02 16 6 0.00 -0.05 -0.07 -0.09 0.06 0.05 -0.01 -0.04 -0.02 10 11 12 AG AU BG Frequencies -- 877.4159 906.6154 910.4597 Red. masses -- 1.3922 1.1814 1.1445 Frc consts -- 0.6315 0.5721 0.5590 IR Inten -- 0.0000 29.8976 0.0000 Raman Activ -- 9.7505 0.0000 0.7303 Depolar (P) -- 0.7219 0.7492 0.7500 Depolar (U) -- 0.8385 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 2 6 0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 3 1 0.04 -0.14 -0.06 0.05 -0.18 0.03 0.08 -0.29 -0.20 4 1 -0.16 0.30 0.02 0.17 -0.42 0.02 -0.26 0.20 0.11 5 1 -0.16 0.30 -0.02 -0.17 0.42 0.02 0.26 -0.20 0.11 6 1 0.04 -0.14 0.06 -0.05 0.18 0.03 -0.08 0.29 -0.20 7 6 0.02 0.01 -0.04 -0.01 0.02 -0.04 -0.04 -0.02 0.03 8 6 0.02 0.01 0.04 0.01 -0.02 -0.04 0.04 0.02 0.03 9 1 0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 10 6 -0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 11 1 -0.04 0.14 0.06 0.05 -0.18 0.03 -0.08 0.29 0.20 12 1 0.16 -0.30 -0.02 0.17 -0.42 0.02 0.26 -0.20 -0.11 13 1 0.16 -0.30 0.02 -0.17 0.42 0.02 -0.26 0.20 -0.11 14 1 -0.04 0.14 -0.06 -0.05 0.18 0.03 0.08 -0.29 0.20 15 6 -0.02 -0.01 0.04 -0.01 0.02 -0.04 0.04 0.02 -0.03 16 6 -0.02 -0.01 -0.04 0.01 -0.02 -0.04 -0.04 -0.02 -0.03 13 14 15 AU AG BU Frequencies -- 1019.5963 1088.1398 1097.7247 Red. masses -- 1.2960 1.9441 1.2719 Frc consts -- 0.7938 1.3562 0.9030 IR Inten -- 3.5379 0.0000 38.5006 Raman Activ -- 0.0000 35.9259 0.0000 Depolar (P) -- 0.0000 0.1281 0.0000 Depolar (U) -- 0.0000 0.2272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.20 0.19 -0.33 0.00 -0.16 0.42 0.00 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.03 -0.04 0.00 3 1 -0.10 0.24 0.29 -0.01 0.02 -0.09 -0.05 0.25 0.08 4 1 0.23 -0.01 -0.15 -0.28 0.14 0.22 0.20 -0.11 -0.14 5 1 -0.23 0.01 -0.15 -0.28 0.14 -0.22 0.20 -0.11 0.14 6 1 0.10 -0.24 0.29 -0.01 0.02 0.09 -0.05 0.25 -0.08 7 6 0.08 0.00 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 0.06 8 6 -0.08 0.00 -0.01 0.02 -0.03 0.12 -0.02 -0.01 -0.06 9 1 0.00 0.00 0.20 -0.19 0.33 0.00 -0.16 0.42 0.00 10 6 0.00 0.00 -0.02 0.00 -0.10 0.00 0.03 -0.04 0.00 11 1 -0.10 0.24 0.29 0.01 -0.02 0.09 -0.05 0.25 0.08 12 1 0.23 -0.01 -0.15 0.28 -0.14 -0.22 0.20 -0.11 -0.14 13 1 -0.23 0.01 -0.15 0.28 -0.14 0.22 0.20 -0.11 0.14 14 1 0.10 -0.24 0.29 0.01 -0.02 -0.09 -0.05 0.25 -0.08 15 6 0.08 0.00 -0.01 -0.02 0.03 0.12 -0.02 -0.01 0.06 16 6 -0.08 0.00 -0.01 -0.02 0.03 -0.12 -0.02 -0.01 -0.06 16 17 18 BG BU AU Frequencies -- 1107.7992 1136.0966 1137.3981 Red. masses -- 1.0526 1.7014 1.0259 Frc consts -- 0.7611 1.2939 0.7819 IR Inten -- 0.0000 4.1352 2.7862 Raman Activ -- 3.5294 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0832 Depolar (U) -- 0.8571 0.0000 0.1536 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.06 -0.32 0.00 0.00 0.00 -0.16 2 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 3 1 0.03 -0.23 0.25 0.04 -0.04 0.02 -0.08 0.35 -0.18 4 1 0.10 0.26 -0.16 0.09 0.31 -0.26 -0.05 -0.24 0.12 5 1 -0.10 -0.26 -0.16 0.09 0.31 0.26 0.05 0.24 0.12 6 1 -0.03 0.23 0.25 0.04 -0.04 -0.02 0.08 -0.35 -0.18 7 6 0.03 0.01 -0.01 0.02 -0.02 0.11 0.01 -0.01 0.01 8 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.11 -0.01 0.01 0.01 9 1 0.00 0.00 -0.26 0.06 -0.32 0.00 0.00 0.00 -0.16 10 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 11 1 -0.03 0.23 -0.25 0.04 -0.04 0.02 -0.08 0.35 -0.18 12 1 -0.10 -0.26 0.16 0.09 0.31 -0.26 -0.05 -0.24 0.12 13 1 0.10 0.26 0.16 0.09 0.31 0.26 0.05 0.24 0.12 14 1 0.03 -0.23 -0.25 0.04 -0.04 -0.02 0.08 -0.35 -0.18 15 6 -0.03 -0.01 0.01 0.02 -0.02 0.11 0.01 -0.01 0.01 16 6 0.03 0.01 0.01 0.02 -0.02 -0.11 -0.01 0.01 0.01 19 20 21 AG AG BG Frequencies -- 1165.7564 1222.0359 1247.9076 Red. masses -- 1.2556 1.1705 1.2331 Frc consts -- 1.0054 1.0299 1.1314 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.8646 12.4041 7.7950 Depolar (P) -- 0.6621 0.0843 0.7500 Depolar (U) -- 0.7967 0.1556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.19 0.00 0.08 -0.28 0.00 0.00 0.00 -0.01 2 6 0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 3 1 0.01 -0.16 0.01 0.12 -0.43 -0.03 -0.05 0.33 -0.05 4 1 0.00 -0.40 0.20 0.01 0.04 -0.02 -0.09 0.34 -0.06 5 1 0.00 -0.40 -0.20 0.01 0.04 0.02 0.09 -0.34 -0.06 6 1 0.01 -0.16 -0.01 0.12 -0.43 0.03 0.05 -0.33 -0.05 7 6 -0.02 0.03 -0.06 0.04 0.03 0.03 -0.02 0.07 0.01 8 6 -0.02 0.03 0.06 0.04 0.03 -0.03 0.02 -0.07 0.01 9 1 0.05 -0.19 0.00 -0.08 0.28 0.00 0.00 0.00 0.01 10 6 -0.04 0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 11 1 -0.01 0.16 -0.01 -0.12 0.43 0.03 0.05 -0.33 0.05 12 1 0.00 0.40 -0.20 -0.01 -0.04 0.02 0.09 -0.34 0.06 13 1 0.00 0.40 0.20 -0.01 -0.04 -0.02 -0.09 0.34 0.06 14 1 -0.01 0.16 0.01 -0.12 0.43 -0.03 -0.05 0.33 0.05 15 6 0.02 -0.03 0.06 -0.04 -0.03 -0.03 0.02 -0.07 -0.01 16 6 0.02 -0.03 -0.06 -0.04 -0.03 0.03 -0.02 0.07 -0.01 22 23 24 BU AU AG Frequencies -- 1267.4836 1368.3938 1391.7528 Red. masses -- 1.3416 1.4578 1.8732 Frc consts -- 1.2698 1.6083 2.1377 IR Inten -- 6.2792 2.8886 0.0000 Raman Activ -- 0.0000 0.0000 23.8804 Depolar (P) -- 0.0000 0.0000 0.2093 Depolar (U) -- 0.0000 0.0000 0.3461 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.00 0.00 0.00 0.52 -0.17 -0.02 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.14 -0.07 0.00 3 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 0.03 0.19 -0.39 4 1 -0.14 0.23 0.03 0.02 0.14 -0.09 -0.06 -0.12 0.10 5 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 -0.06 -0.12 -0.10 6 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 0.03 0.19 0.39 7 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 0.08 0.03 0.01 8 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 0.08 0.03 -0.01 9 1 -0.01 0.02 0.00 0.00 0.00 0.52 0.17 0.02 0.00 10 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.14 0.07 0.00 11 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 -0.03 -0.19 0.39 12 1 -0.14 0.23 0.03 0.02 0.14 -0.09 0.06 0.12 -0.10 13 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 0.06 0.12 0.10 14 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 -0.03 -0.19 -0.39 15 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 -0.08 -0.03 -0.01 16 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 -0.08 -0.03 0.01 25 26 27 BG BU AU Frequencies -- 1412.3410 1414.7005 1575.7136 Red. masses -- 1.3631 1.9616 1.4017 Frc consts -- 1.6020 2.3131 2.0505 IR Inten -- 0.0000 1.1874 4.9083 Raman Activ -- 26.1183 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.62 0.17 0.03 0.00 0.00 0.00 0.50 2 6 0.00 0.00 -0.07 0.15 0.07 0.00 0.00 0.00 -0.12 3 1 -0.04 -0.07 0.20 -0.04 -0.12 0.38 0.03 0.00 0.14 4 1 -0.06 0.04 0.03 0.01 0.21 -0.09 -0.21 -0.12 0.19 5 1 0.06 -0.04 0.03 0.01 0.21 0.09 0.21 0.12 0.19 6 1 0.04 0.07 0.20 -0.04 -0.12 -0.38 -0.03 0.00 0.14 7 6 0.05 0.03 0.05 -0.08 -0.05 -0.03 -0.02 -0.02 0.01 8 6 -0.05 -0.03 0.05 -0.08 -0.05 0.03 0.02 0.02 0.01 9 1 0.00 0.00 0.62 0.17 0.03 0.00 0.00 0.00 0.50 10 6 0.00 0.00 0.07 0.15 0.07 0.00 0.00 0.00 -0.12 11 1 0.04 0.07 -0.20 -0.04 -0.12 0.38 0.03 0.00 0.14 12 1 0.06 -0.04 -0.03 0.01 0.21 -0.09 -0.21 -0.12 0.19 13 1 -0.06 0.04 -0.03 0.01 0.21 0.09 0.21 0.12 0.19 14 1 -0.04 -0.07 -0.20 -0.04 -0.12 -0.38 -0.03 0.00 0.14 15 6 -0.05 -0.03 -0.05 -0.08 -0.05 -0.03 -0.02 -0.02 0.01 16 6 0.05 0.03 -0.05 -0.08 -0.05 0.03 0.02 0.02 0.01 28 29 30 BG AU BU Frequencies -- 1606.4544 1678.4292 1680.1850 Red. masses -- 1.2442 1.4338 1.2241 Frc consts -- 1.8917 2.3798 2.0360 IR Inten -- 0.0000 0.1974 11.4797 Raman Activ -- 18.3977 0.0000 0.0000 Depolar (P) -- 0.7500 0.7384 0.0000 Depolar (U) -- 0.8571 0.8495 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 0.01 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 0.02 0.00 3 1 0.01 0.08 0.26 0.03 0.11 0.34 -0.05 -0.07 -0.33 4 1 -0.29 -0.07 0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 5 1 0.29 0.07 0.19 0.29 -0.01 0.08 0.32 0.07 0.15 6 1 -0.01 -0.08 0.26 -0.03 -0.11 0.34 -0.05 -0.07 0.33 7 6 -0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 8 6 0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 9 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 0.01 0.00 10 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 0.02 0.00 11 1 -0.01 -0.08 -0.26 0.03 0.11 0.34 -0.05 -0.07 -0.33 12 1 0.29 0.07 -0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 13 1 -0.29 -0.07 -0.19 0.29 -0.01 0.08 0.32 0.07 0.15 14 1 0.01 0.08 -0.26 -0.03 -0.11 0.34 -0.05 -0.07 0.33 15 6 0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 16 6 -0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 31 32 33 AG BG BU Frequencies -- 1681.4304 1733.0900 3297.0500 Red. masses -- 1.2194 2.5248 1.0604 Frc consts -- 2.0312 4.4680 6.7916 IR Inten -- 0.0000 0.0000 18.3279 Raman Activ -- 18.7933 3.4117 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 0.00 0.00 0.00 0.34 -0.24 -0.10 0.00 2 6 -0.02 -0.02 0.00 0.00 0.00 -0.20 0.02 0.01 0.00 3 1 0.05 0.07 0.32 -0.06 -0.04 -0.32 -0.25 -0.05 0.01 4 1 -0.33 -0.06 0.15 0.22 0.03 -0.02 0.17 0.11 0.33 5 1 -0.33 -0.06 -0.15 -0.22 -0.03 -0.02 0.17 0.11 -0.33 6 1 0.05 0.07 -0.32 0.06 0.04 -0.32 -0.25 -0.05 -0.01 7 6 0.03 0.01 0.06 0.03 0.02 0.12 0.01 0.00 0.03 8 6 0.03 0.01 -0.06 -0.03 -0.02 0.12 0.01 0.00 -0.03 9 1 0.03 0.02 0.00 0.00 0.00 -0.34 -0.24 -0.10 0.00 10 6 0.02 0.02 0.00 0.00 0.00 0.20 0.02 0.01 0.00 11 1 -0.05 -0.07 -0.32 0.06 0.04 0.32 -0.25 -0.05 0.01 12 1 0.33 0.06 -0.15 -0.22 -0.03 0.02 0.17 0.11 0.33 13 1 0.33 0.06 0.15 0.22 0.03 0.02 0.17 0.11 -0.33 14 1 -0.05 -0.07 0.32 -0.06 -0.04 0.32 -0.25 -0.05 -0.01 15 6 -0.03 -0.01 -0.06 -0.03 -0.02 -0.12 0.01 0.00 0.03 16 6 -0.03 -0.01 0.06 0.03 0.02 -0.12 0.01 0.00 -0.03 34 35 36 BG AG AU Frequencies -- 3297.5161 3302.1785 3304.0085 Red. masses -- 1.0591 1.0626 1.0573 Frc consts -- 6.7855 6.8269 6.8000 IR Inten -- 0.0000 0.0000 43.0224 Raman Activ -- 50.4345 161.3265 0.0000 Depolar (P) -- 0.7500 0.2412 0.1510 Depolar (U) -- 0.8571 0.3887 0.2624 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.33 -0.14 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 3 1 0.31 0.06 -0.01 -0.23 -0.04 0.01 0.32 0.06 -0.01 4 1 -0.17 -0.11 -0.33 0.16 0.11 0.30 -0.16 -0.11 -0.32 5 1 0.17 0.11 -0.33 0.16 0.11 -0.30 0.16 0.11 -0.32 6 1 -0.31 -0.06 -0.01 -0.23 -0.04 -0.01 -0.32 -0.06 -0.01 7 6 0.01 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 8 6 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 9 1 0.00 0.00 0.00 0.33 0.14 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 11 1 -0.31 -0.06 0.01 0.23 0.04 -0.01 0.32 0.06 -0.01 12 1 0.17 0.11 0.33 -0.16 -0.11 -0.30 -0.16 -0.11 -0.32 13 1 -0.17 -0.11 0.33 -0.16 -0.11 0.30 0.16 0.11 -0.32 14 1 0.31 0.06 0.01 0.23 0.04 0.01 -0.32 -0.06 -0.01 15 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 16 6 0.01 0.00 -0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 37 38 39 BU AG AU Frequencies -- 3316.7434 3319.1509 3370.3689 Red. masses -- 1.0882 1.0847 1.1145 Frc consts -- 7.0529 7.0408 7.4589 IR Inten -- 26.4379 0.0000 5.5535 Raman Activ -- 0.0000 311.4684 0.0000 Depolar (P) -- 0.7500 0.1499 0.7438 Depolar (U) -- 0.8571 0.2608 0.8530 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.24 0.00 -0.53 -0.22 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 -0.21 -0.04 0.01 0.25 0.04 -0.01 -0.37 -0.06 0.03 4 1 0.04 0.02 0.07 -0.06 -0.04 -0.11 -0.14 -0.10 -0.28 5 1 0.04 0.02 -0.07 -0.06 -0.04 0.11 0.14 0.10 -0.28 6 1 -0.21 -0.04 -0.01 0.25 0.04 0.01 0.37 0.06 0.03 7 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 8 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 9 1 0.58 0.24 0.00 0.53 0.22 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 -0.21 -0.04 0.01 -0.25 -0.04 0.01 -0.37 -0.06 0.03 12 1 0.04 0.02 0.07 0.06 0.04 0.11 -0.14 -0.10 -0.28 13 1 0.04 0.02 -0.07 0.06 0.04 -0.11 0.14 0.10 -0.28 14 1 -0.21 -0.04 -0.01 -0.25 -0.04 -0.01 0.37 0.06 0.03 15 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 16 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 40 41 42 AG BG BU Frequencies -- 3376.1079 3376.4726 3381.1234 Red. masses -- 1.1143 1.1133 1.1118 Frc consts -- 7.4832 7.4783 7.4887 IR Inten -- 0.0000 0.0000 44.1648 Raman Activ -- 121.5319 91.4979 0.0000 Depolar (P) -- 0.6586 0.7500 0.7500 Depolar (U) -- 0.7942 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.06 0.00 0.00 0.00 0.00 0.16 0.07 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 -0.35 -0.06 0.03 0.38 0.06 -0.03 0.37 0.06 -0.03 4 1 -0.13 -0.09 -0.28 0.13 0.09 0.27 0.13 0.09 0.26 5 1 -0.13 -0.09 0.28 -0.13 -0.09 0.27 0.13 0.09 -0.26 6 1 -0.35 -0.06 -0.03 -0.38 -0.06 -0.03 0.37 0.06 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 0.16 0.06 0.00 0.00 0.00 0.00 0.16 0.07 0.00 10 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.35 0.06 -0.03 -0.38 -0.06 0.03 0.37 0.06 -0.03 12 1 0.13 0.09 0.28 -0.13 -0.09 -0.27 0.13 0.09 0.26 13 1 0.13 0.09 -0.28 0.13 0.09 -0.27 0.13 0.09 -0.26 14 1 0.35 0.06 0.03 0.38 0.06 0.03 0.37 0.06 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 -- 393.05388 447.54492 730.22603 X -0.02259 0.00000 0.99974 Y 0.99974 0.00000 0.02259 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22036 0.19353 0.11861 Rotational constants (GHZ): 4.59159 4.03254 2.47148 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.3 (Joules/Mol) 95.76992 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.83 569.61 602.97 607.33 715.99 (Kelvin) 760.39 826.58 1261.62 1262.40 1304.42 1309.95 1466.97 1565.59 1579.38 1593.87 1634.59 1636.46 1677.26 1758.23 1795.46 1823.62 1968.81 2002.42 2032.04 2035.44 2267.10 2311.33 2414.88 2417.41 2419.20 2493.53 4743.71 4744.38 4751.09 4753.73 4772.05 4775.51 4849.20 4857.46 4857.98 4864.68 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157976 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124769 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.494552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.837 71.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.354 14.875 7.772 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.255 0.664 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.407834D-57 -57.389517 -132.144246 Total V=0 0.646005D+13 12.810236 29.496658 Vib (Bot) 0.217519D-69 -69.662503 -160.403842 Vib (Bot) 1 0.946852D+00 -0.023718 -0.054612 Vib (Bot) 2 0.451558D+00 -0.345287 -0.795052 Vib (Bot) 3 0.419276D+00 -0.377500 -0.869227 Vib (Bot) 4 0.415300D+00 -0.381638 -0.878754 Vib (Bot) 5 0.330958D+00 -0.480227 -1.105764 Vib (Bot) 6 0.303034D+00 -0.518509 -1.193911 Vib (Bot) 7 0.266700D+00 -0.573977 -1.321631 Vib (V=0) 0.344547D+01 0.537249 1.237062 Vib (V=0) 1 0.157076D+01 0.196110 0.451560 Vib (V=0) 2 0.117372D+01 0.069566 0.160182 Vib (V=0) 3 0.115253D+01 0.061651 0.141957 Vib (V=0) 4 0.114998D+01 0.060690 0.139745 Vib (V=0) 5 0.109961D+01 0.041239 0.094956 Vib (V=0) 6 0.108466D+01 0.035294 0.081268 Vib (V=0) 7 0.106668D+01 0.028035 0.064553 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641489D+05 4.807189 11.068963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000489 0.000003991 0.000000000 2 6 0.000107611 -0.000141209 0.000000000 3 1 0.000032773 -0.000047751 0.000099119 4 1 -0.000077328 0.000001709 0.000281224 5 1 -0.000077328 0.000001709 -0.000281224 6 1 0.000032773 -0.000047751 -0.000099119 7 6 -0.000018461 0.000117356 0.000597890 8 6 -0.000018461 0.000117356 -0.000597890 9 1 0.000000489 -0.000003991 0.000000000 10 6 -0.000107611 0.000141209 0.000000000 11 1 -0.000032773 0.000047751 -0.000099119 12 1 0.000077328 -0.000001709 -0.000281224 13 1 0.000077328 -0.000001709 0.000281224 14 1 -0.000032773 0.000047751 0.000099119 15 6 0.000018461 -0.000117356 -0.000597890 16 6 0.000018461 -0.000117356 0.000597890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597890 RMS 0.000201164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273685 RMS 0.000083689 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 --- -0.07433 0.00547 0.01089 0.01455 0.01664 Eigenvalues --- 0.02071 0.02900 0.03079 0.04508 0.04660 Eigenvalues --- 0.04984 0.05228 0.06165 0.06302 0.06413 Eigenvalues --- 0.06664 0.06713 0.06837 0.07152 0.08317 Eigenvalues --- 0.08356 0.08695 0.10401 0.12715 0.13935 Eigenvalues --- 0.16252 0.17242 0.18084 0.36707 0.38835 Eigenvalues --- 0.38929 0.39005 0.39060 0.39182 0.39191 Eigenvalues --- 0.39615 0.39700 0.39782 0.39790 0.47233 Eigenvalues --- 0.51558 0.54501 Eigenvectors required to have negative eigenvalues: R9 R8 R12 R2 R11 1 0.55163 -0.55163 0.14723 0.14723 -0.14723 R3 D35 D11 D42 D4 1 -0.14723 -0.11277 -0.11277 -0.11277 -0.11277 Angle between quadratic step and forces= 54.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043874 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 3.10D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R3 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R4 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 R5 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R6 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R7 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 R8 3.81964 0.00000 0.00000 -0.00158 -0.00158 3.81806 R9 3.81964 0.00000 0.00000 -0.00158 -0.00158 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R12 2.62469 0.00023 0.00000 0.00065 0.00065 2.62534 R13 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 R14 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R15 2.03403 -0.00027 0.00000 -0.00070 -0.00070 2.03333 R16 2.03012 -0.00005 0.00000 -0.00010 -0.00010 2.03002 A1 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A2 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A3 2.10318 0.00003 0.00000 -0.00003 -0.00003 2.10314 A4 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A5 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A6 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A7 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 A8 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A9 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A10 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A11 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A12 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A13 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 A14 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A15 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A16 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A17 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A18 2.10318 0.00003 0.00000 -0.00003 -0.00003 2.10314 A19 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A20 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A21 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A22 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A23 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A24 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 A25 1.77747 -0.00001 0.00000 0.00015 0.00015 1.77762 A26 1.68247 0.00004 0.00000 0.00069 0.00069 1.68316 A27 1.75422 0.00005 0.00000 0.00106 0.00106 1.75528 A28 2.07571 -0.00006 0.00000 -0.00097 -0.00097 2.07474 A29 2.07779 -0.00003 0.00000 -0.00072 -0.00072 2.07708 A30 1.98585 0.00005 0.00000 0.00067 0.00067 1.98651 D1 -0.31440 -0.00004 0.00000 -0.00116 -0.00116 -0.31556 D2 -2.87153 0.00003 0.00000 0.00050 0.00050 -2.87103 D3 1.59232 0.00001 0.00000 -0.00007 -0.00007 1.59224 D4 -3.10187 -0.00005 0.00000 -0.00082 -0.00082 -3.10268 D5 0.62419 0.00002 0.00000 0.00084 0.00084 0.62503 D6 -1.19515 0.00000 0.00000 0.00028 0.00028 -1.19487 D7 2.87153 -0.00003 0.00000 -0.00050 -0.00050 2.87103 D8 0.31440 0.00004 0.00000 0.00116 0.00116 0.31556 D9 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D10 -0.62419 -0.00002 0.00000 -0.00084 -0.00084 -0.62503 D11 3.10187 0.00005 0.00000 0.00082 0.00082 3.10268 D12 1.19515 0.00000 0.00000 -0.00028 -0.00028 1.19487 D13 0.95958 -0.00003 0.00000 -0.00008 -0.00008 0.95950 D14 -1.15908 0.00002 0.00000 0.00068 0.00068 -1.15839 D15 3.10495 -0.00005 0.00000 -0.00041 -0.00041 3.10453 D16 3.10495 -0.00005 0.00000 -0.00041 -0.00041 3.10453 D17 0.98629 0.00001 0.00000 0.00035 0.00035 0.98664 D18 -1.03287 -0.00006 0.00000 -0.00075 -0.00075 -1.03362 D19 -1.15908 0.00002 0.00000 0.00068 0.00068 -1.15839 D20 3.00545 0.00008 0.00000 0.00145 0.00145 3.00690 D21 0.98629 0.00001 0.00000 0.00035 0.00035 0.98664 D22 -0.95958 0.00003 0.00000 0.00008 0.00008 -0.95950 D23 -3.10495 0.00005 0.00000 0.00041 0.00041 -3.10453 D24 1.15908 -0.00002 0.00000 -0.00068 -0.00068 1.15839 D25 1.15908 -0.00002 0.00000 -0.00068 -0.00068 1.15839 D26 -0.98629 -0.00001 0.00000 -0.00035 -0.00035 -0.98664 D27 -3.00545 -0.00008 0.00000 -0.00145 -0.00145 -3.00690 D28 -3.10495 0.00005 0.00000 0.00041 0.00041 -3.10453 D29 1.03287 0.00006 0.00000 0.00075 0.00075 1.03362 D30 -0.98629 -0.00001 0.00000 -0.00035 -0.00035 -0.98664 D31 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D32 0.31440 0.00004 0.00000 0.00116 0.00116 0.31556 D33 2.87153 -0.00003 0.00000 -0.00050 -0.00050 2.87103 D34 1.19515 0.00000 0.00000 -0.00028 -0.00028 1.19487 D35 3.10187 0.00005 0.00000 0.00082 0.00082 3.10268 D36 -0.62419 -0.00002 0.00000 -0.00084 -0.00084 -0.62503 D37 1.59232 0.00001 0.00000 -0.00007 -0.00007 1.59224 D38 -2.87153 0.00003 0.00000 0.00050 0.00050 -2.87103 D39 -0.31440 -0.00004 0.00000 -0.00116 -0.00116 -0.31556 D40 -1.19515 0.00000 0.00000 0.00028 0.00028 -1.19487 D41 0.62419 0.00002 0.00000 0.00084 0.00084 0.62503 D42 -3.10187 -0.00005 0.00000 -0.00082 -0.00082 -3.10268 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.512965D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(2,7) 1.3889 -DE/DX = 0.0002 ! ! R3 R(2,8) 1.3889 -DE/DX = 0.0002 ! ! R4 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0764 -DE/DX = -0.0003 ! ! R6 R(5,7) 1.0764 -DE/DX = -0.0003 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(7,16) 2.0213 -DE/DX = 0.0 ! ! R9 R(8,15) 2.0213 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(10,15) 1.3889 -DE/DX = 0.0002 ! ! R12 R(10,16) 1.3889 -DE/DX = 0.0002 ! ! R13 R(11,16) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,16) 1.0764 -DE/DX = -0.0003 ! ! R15 R(13,15) 1.0764 -DE/DX = -0.0003 ! ! R16 R(14,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(1,2,7) 118.1934 -DE/DX = 0.0 ! ! A2 A(1,2,8) 118.1934 -DE/DX = 0.0 ! ! A3 A(7,2,8) 120.5031 -DE/DX = 0.0 ! ! A4 A(2,7,5) 119.0488 -DE/DX = 0.0 ! ! A5 A(2,7,6) 118.9295 -DE/DX = -0.0001 ! ! A6 A(2,7,16) 101.8418 -DE/DX = 0.0 ! ! A7 A(5,7,6) 113.7806 -DE/DX = 0.0 ! ! A8 A(5,7,16) 100.5096 -DE/DX = 0.0001 ! ! A9 A(6,7,16) 96.3986 -DE/DX = 0.0 ! ! A10 A(2,8,3) 118.9295 -DE/DX = -0.0001 ! ! A11 A(2,8,4) 119.0488 -DE/DX = 0.0 ! ! A12 A(2,8,15) 101.8418 -DE/DX = 0.0 ! ! A13 A(3,8,4) 113.7806 -DE/DX = 0.0 ! ! A14 A(3,8,15) 96.3986 -DE/DX = 0.0 ! ! A15 A(4,8,15) 100.5096 -DE/DX = 0.0001 ! ! A16 A(9,10,15) 118.1934 -DE/DX = 0.0 ! ! A17 A(9,10,16) 118.1934 -DE/DX = 0.0 ! ! A18 A(15,10,16) 120.5031 -DE/DX = 0.0 ! ! A19 A(8,15,10) 101.8418 -DE/DX = 0.0 ! ! A20 A(8,15,13) 100.5096 -DE/DX = 0.0001 ! ! A21 A(8,15,14) 96.3986 -DE/DX = 0.0 ! ! A22 A(10,15,13) 119.0488 -DE/DX = 0.0 ! ! A23 A(10,15,14) 118.9295 -DE/DX = -0.0001 ! ! A24 A(13,15,14) 113.7806 -DE/DX = 0.0 ! ! A25 A(7,16,10) 101.8418 -DE/DX = 0.0 ! ! A26 A(7,16,11) 96.3986 -DE/DX = 0.0 ! ! A27 A(7,16,12) 100.5096 -DE/DX = 0.0001 ! ! A28 A(10,16,11) 118.9295 -DE/DX = -0.0001 ! ! A29 A(10,16,12) 119.0488 -DE/DX = 0.0 ! ! A30 A(11,16,12) 113.7806 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -18.014 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -164.5267 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 91.2329 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.724 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 35.7633 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -68.477 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 164.5267 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 18.014 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -91.2329 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -35.7633 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.724 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 68.477 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.98 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -66.4103 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.9004 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.9004 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.5102 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.1791 -DE/DX = -0.0001 ! ! D19 D(6,7,16,10) -66.4103 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 172.1995 -DE/DX = 0.0001 ! ! D21 D(6,7,16,12) 56.5102 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.98 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.9004 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 66.4103 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 66.4103 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.5102 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -172.1995 -DE/DX = -0.0001 ! ! D28 D(4,8,15,10) -177.9004 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 59.1791 -DE/DX = 0.0001 ! ! D30 D(4,8,15,14) -56.5102 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -91.2329 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 18.014 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 164.5267 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 68.477 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.724 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -35.7633 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 91.2329 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -164.5267 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -18.014 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -68.477 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 35.7633 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|KWL11|15-Mar-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|H,1.27969827,-1.80427231,0.0000000019|C,0.2776 9298,-1.41256208,0.0000000015|H,-1.31736938,-0.8226453,-1.27850005|H,0 .19876904,-1.3001267,-2.1261683|H,0.19876904,-1.3001266955,2.126168302 7|H,-1.31736938,-0.8226452973,1.2785000517|C,-0.2567745,-0.9774692,1.2 0588195|C,-0.2567745,-0.9774692025,-1.2058819479|H,-1.27969827,1.80427 231,-0.0000000019|C,-0.27769298,1.41256208,-0.0000000015|H,1.31736938, 0.8226453,1.27850005|H,-0.19876904,1.3001267,2.1261683|H,-0.19876904,1 .3001266955,-2.1261683027|H,1.31736938,0.8226452973,-1.2785000517|C,0. 2567745,0.9774692,-1.20588195|C,0.2567745,0.9774692025,1.2058819479||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-231.619321|RMSD=2.009e-010|RMSF =2.012e-004|ZeroPoint=0.1526191|Thermal=0.1579764|Dipole=0.,0.,0.|Dipo leDeriv=-0.0950624,0.1519594,0.,0.0348366,0.1458976,0.,0.,0.,0.0315723 ,0.027265,-0.347156,0.,0.0143823,-0.6867858,0.0000003,0.,0.,0.0237536, -0.0931834,-0.023112,-0.0377232,0.0299247,0.0397805,-0.0080731,0.02000 36,-0.026002,0.0243803,0.030646,0.0279496,0.0328271,0.0010696,0.088673 3,-0.1252709,0.0310287,-0.0654641,-0.0658688,0.030646,0.0279496,-0.032 8271,0.0010696,0.0886733,0.1252709,-0.0310287,0.0654641,-0.0658688,-0. 0931834,-0.023112,0.0377232,0.0299247,0.0397805,0.0080731,-0.0200036,0 .026002,0.0243803,0.0964362,0.0927607,-0.1028776,-0.055604,0.1419904,- 0.1225228,0.0879591,-0.1148678,0.0138256,0.0964362,0.0927607,0.1028776 ,-0.055604,0.1419904,0.1225228,-0.0879591,0.1148678,0.0138256,-0.09506 24,0.1519594,0.,0.0348366,0.1458976,0.,0.,0.,0.0315723,0.027265,-0.347 156,0.,0.0143823,-0.6867858,-0.0000003,0.,0.,0.0237536,-0.0931834,-0.0 23112,-0.0377232,0.0299247,0.0397805,-0.0080731,0.0200036,-0.026002,0. 0243803,0.030646,0.0279496,0.0328271,0.0010696,0.0886733,-0.1252709,0. 0310287,-0.0654641,-0.0658688,0.030646,0.0279496,-0.0328271,0.0010696, 0.0886733,0.1252709,-0.0310287,0.0654641,-0.0658688,-0.0931834,-0.0231 12,0.0377232,0.0299247,0.0397805,0.0080731,-0.0200036,0.026002,0.02438 03,0.0964362,0.0927607,-0.1028776,-0.055604,0.1419904,-0.1225228,0.087 9591,-0.1148678,0.0138256,0.0964362,0.0927607,0.1028776,-0.055604,0.14 19904,0.1225228,-0.0879591,0.1148678,0.0138256|Polar=49.7686596,-5.777 8178,64.1337097,0.,0.,70.9802201|PolarDeriv=6.8087693,-3.9451069,2.434 3817,-0.0000001,0.0000005,0.1872021,-0.8811138,2.0924104,-1.8165057,-0 .0000002,0.0000006,-0.5074319,-0.0000002,0.0000003,-0.0000003,1.273803 4,-1.0054351,0.0000004,-3.2956658,-0.0019153,1.7937142,0.,-0.0000004,1 .7599429,1.4427514,3.2053884,-12.7800089,0.000001,-0.0000038,1.0514646 ,0.0000014,0.0000008,-0.0000008,4.0931034,0.993999,0.0000005,-6.661271 5,-0.7698159,-0.5123116,-2.1518501,-0.3459974,-1.0470529,-0.1345777,-0 .7317436,-0.3939401,0.1195294,-0.5640182,0.4146616,-0.3494654,-0.19595 51,0.0765648,-1.614936,-0.5791739,-1.6805529,0.6341774,-0.643762,0.454 7956,-2.2503158,0.9455231,2.1129825,0.1770807,1.3388541,-2.0558458,0.4 859885,-2.3132732,-1.7145536,-0.657182,0.4098847,-0.931464,1.3583721,- 2.9563615,-7.8891911,0.6341774,-0.643762,0.4547956,2.2503158,-0.945523 1,2.1129825,0.1770807,1.3388541,-2.0558458,-0.4859885,2.3132732,-1.714 5536,0.657182,-0.4098847,0.931464,1.3583721,-2.9563614,7.8891911,-6.66 12715,-0.7698159,-0.5123116,2.1518501,0.3459974,-1.0470529,-0.1345777, -0.7317436,-0.3939401,-0.1195294,0.5640182,0.4146616,0.3494654,0.19595 51,-0.0765648,-1.614936,-0.5791739,1.6805529,2.2023704,-1.5881675,-1.1 733233,-0.0363637,1.9576564,-3.2453379,-1.4314122,-6.4983899,4.6277373 ,0.7607899,0.9580757,-3.661888,0.7010447,-1.0617297,4.1407552,-3.52389 82,-1.395428,-1.5320113,2.2023704,-1.5881675,-1.1733233,0.0363637,-1.9 576564,-3.2453379,-1.4314122,-6.4983899,4.6277373,-0.7607899,-0.958075 7,-3.661888,-0.7010447,1.0617297,-4.1407552,-3.5238982,-1.395428,1.532 0113,-6.8087693,3.9451069,-2.4343817,-0.0000001,0.0000005,-0.1872021,0 .8811138,-2.0924104,1.8165057,-0.0000002,0.0000006,0.5074319,-0.000000 2,0.0000003,-0.0000003,-1.2738034,1.0054351,0.0000004,3.2956658,0.0019 153,-1.7937142,0.,-0.0000004,-1.7599429,-1.4427514,-3.2053884,12.78000 89,0.000001,-0.0000038,-1.0514646,0.0000014,0.0000008,-0.0000008,-4.09 31034,-0.993999,0.0000006,6.6612715,0.7698159,0.5123116,2.1518501,0.34 59974,1.0470529,0.1345777,0.7317436,0.3939401,-0.1195294,0.5640182,-0. 4146616,0.3494654,0.1959551,-0.0765648,1.614936,0.5791739,1.6805529,-0 .6341774,0.643762,-0.4547956,2.2503158,-0.9455231,-2.1129825,-0.177080 7,-1.3388541,2.0558458,-0.4859885,2.3132732,1.7145536,0.657182,-0.4098 847,0.931464,-1.3583721,2.9563615,7.8891911,-0.6341774,0.643762,-0.454 7956,-2.2503158,0.9455231,-2.1129825,-0.1770807,-1.3388541,2.0558458,0 .4859885,-2.3132732,1.7145536,-0.657182,0.4098847,-0.931464,-1.3583721 ,2.9563614,-7.8891911,6.6612715,0.7698159,0.5123116,-2.1518501,-0.3459 974,1.0470529,0.1345777,0.7317436,0.3939401,0.1195294,-0.5640182,-0.41 46616,-0.3494654,-0.1959551,0.0765648,1.614936,0.5791739,-1.6805529,-2 .2023704,1.5881675,1.1733233,0.0363637,-1.9576564,3.2453379,1.4314122, 6.4983899,-4.6277373,-0.7607899,-0.9580757,3.661888,-0.7010447,1.06172 97,-4.1407552,3.5238982,1.395428,1.5320113,-2.2023704,1.5881675,1.1733 233,-0.0363637,1.9576564,3.2453379,1.4314122,6.4983899,-4.6277373,0.76 07899,0.9580757,3.661888,0.7010447,-1.0617297,4.1407552,3.5238982,1.39 5428,-1.5320113|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C02H [SGH( C2H2),X(C4H8)]|NImag=1||0.33878184,-0.12439375,0.07956897,0.,0.,0.0734 7704,-0.31986572,0.10301458,0.,0.66444721,0.11276193,-0.08532285,0.,-0 .22616755,0.32256697,0.,0.,-0.07088692,0.,0.00000004,0.72198404,0.0011 9935,0.00127926,-0.00157073,-0.01043518,0.00220407,0.00632794,0.384457 69,0.00340476,0.00581842,0.00301919,0.01878464,-0.00312072,0.01574062, -0.05585439,0.05645855,-0.00226123,0.00073760,-0.00461134,-0.03518574, 0.00553869,0.00192317,0.02073856,-0.00448802,0.06644586,0.00036170,-0. 00225193,0.00028405,0.00862391,-0.00674835,-0.01035019,-0.01113247,0.0 1143256,0.03077173,0.12115072,-0.00242570,-0.00422255,-0.00075115,-0.0 0726668,0.00823859,0.02426678,0.00151154,-0.00048029,-0.00308840,-0.04 896416,0.07327945,-0.00032066,0.00047263,0.00124762,0.01802506,-0.0141 5661,-0.02237492,-0.00226785,0.00163376,0.00449545,-0.11908836,0.08264 251,0.30462181,0.00036169,-0.00225193,-0.00028405,0.00862391,-0.006748 34,0.01035019,0.00056923,0.00015225,0.00057249,0.00084653,0.00043468,0 .00073250,0.12115072,-0.00242570,-0.00422255,0.00075115,-0.00726668,0. 00823860,-0.02426678,0.00077092,0.00028643,0.00039509,0.00043468,0.000 41703,-0.00054557,-0.04896416,0.07327945,0.00032066,-0.00047263,0.0012 4762,-0.01802506,0.01415662,-0.02237493,0.00000850,0.00003699,0.000210 12,-0.00073250,0.00054557,-0.00125173,0.11908836,-0.08264251,0.3046218 1,0.00119935,0.00127926,0.00157073,-0.01043518,0.00220405,-0.00632794, 0.00023520,-0.00063625,0.00081502,0.00056923,0.00077092,-0.00000850,-0 .01113247,0.00151154,0.00226785,0.38445769,0.00340476,0.00581842,-0.00 301919,0.01878464,-0.00312071,-0.01574062,-0.00063625,0.00224415,0.000 01150,0.00015225,0.00028643,-0.00003699,0.01143256,-0.00048029,-0.0016 3376,-0.05585439,0.05645855,0.00226123,-0.00073760,-0.00461134,0.03518 574,-0.00553869,0.00192318,-0.00081502,-0.00001150,-0.00046625,-0.0005 7249,-0.00039509,0.00021012,-0.03077173,0.00308840,0.00449545,-0.02073 856,0.00448802,0.06644586,-0.01144924,0.01133145,0.03519240,-0.1744356 4,0.05598423,0.10120192,0.00094807,-0.00074240,-0.00051115,0.00021935, 0.00436878,-0.00396532,-0.12195965,0.04756380,-0.10738161,-0.36345843, 0.04483190,0.01355370,0.69019619,0.00476439,0.00089005,-0.01103062,0.0 5146317,-0.08681591,0.02454570,-0.00385534,-0.01291155,0.00034130,-0.0 0039543,-0.00241329,0.00332786,0.04940445,-0.06528701,0.07383355,0.057 52881,-0.03472472,-0.00268255,-0.15211153,0.12196085,-0.00298356,-0.00 007710,0.00181854,0.10742220,-0.07068793,-0.29782062,-0.00109187,-0.00 677706,0.00129864,-0.00443606,-0.00096857,-0.00402379,-0.10909772,0.08 979631,-0.28388925,0.02165441,0.00730676,-0.06879181,-0.02533213,-0.05 873917,0.75846904,-0.01144924,0.01133145,-0.03519240,-0.17443565,0.055 98420,-0.10120193,-0.36345843,0.04483190,-0.01355370,-0.12195965,0.047 56380,0.10738161,0.00021935,0.00436878,0.00396532,0.00094807,-0.000742 40,0.00051115,0.01707239,-0.00937859,0.01068275,0.69019619,0.00476440, 0.00089005,0.01103061,0.05146317,-0.08681591,-0.02454570,0.05752881,-0 .03472472,0.00268255,0.04940445,-0.06528701,-0.07383355,-0.00039543,-0 .00241329,-0.00332786,-0.00385534,-0.01291155,-0.00034130,-0.00937859, 0.09446649,0.03996226,-0.15211153,0.12196085,0.00298357,0.00007711,0.0 0181854,-0.10742221,0.07068790,-0.29782065,-0.02165441,-0.00730676,-0. 06879181,0.10909772,-0.08979631,-0.28388925,0.00443606,0.00096857,-0.0 0402379,0.00109187,0.00677706,0.00129864,-0.01068275,-0.03996226,-0.07 395695,0.02533213,0.05873917,0.75846904,-0.00003213,-0.00020313,0.,0.0 0049291,-0.00031077,0.,0.00017437,0.00045489,0.00017080,0.00019915,0.0 0008301,0.00000775,0.00019916,0.00008301,-0.00000774,0.00017438,0.0004 5489,-0.00017080,-0.00017379,-0.00020853,-0.00010948,-0.00017379,-0.00 020854,0.00010947,0.33878184,-0.00020313,-0.00048727,0.,0.00026850,0.0 0038638,0.00000001,-0.00063054,-0.00007965,0.00017647,-0.00008480,-0.0 0002366,0.00000604,-0.00008480,-0.00002366,-0.00000603,-0.00063053,-0. 00007965,-0.00017647,0.00101345,0.00054477,-0.00028483,0.00101345,0.00 054477,0.00028483,-0.12439375,0.07956897,0.,0.,-0.00007528,0.,0.,-0.00 089639,-0.00015340,-0.00025699,0.00006437,-0.00003946,0.00028462,0.000 02256,0.00003946,-0.00028462,0.00002257,0.00015340,0.00025699,0.000064 37,0.00009532,0.00043255,0.00064902,-0.00009532,-0.00043255,0.00064903 ,0.,0.,0.07347704,0.00049291,0.00026850,0.,0.00496906,0.00093459,0.000 00002,0.00134593,-0.00337456,-0.00184729,-0.00083738,-0.00236912,-0.00 070476,-0.00083738,-0.00236912,0.00070476,0.00134593,-0.00337456,0.001 84729,0.00071664,0.00373752,0.00680157,0.00071664,0.00373752,-0.006801 57,-0.31986572,0.10301458,0.,0.66444721,-0.00031077,0.00038638,0.,0.00 093459,-0.02096109,0.00000003,0.00091774,0.00055610,-0.00200139,-0.000 64567,-0.00096920,-0.00018063,-0.00064568,-0.00096919,0.00018059,0.000 91772,0.00055610,0.00200139,0.00467892,-0.02622363,0.00227762,0.004678 88,-0.02622362,-0.00227759,0.11276193,-0.08532285,0.,-0.22616755,0.322 56697,0.,-0.00000001,-0.00089639,-0.00000002,-0.00000003,-0.10605544,0 .00390846,0.01264953,0.00042244,0.00328916,0.00599364,-0.00028304,-0.0 0328917,-0.00599363,-0.00028304,-0.00390845,-0.01264953,0.00042244,-0. 00348573,0.12016067,0.04606035,0.00348574,-0.12016064,0.04606035,0.,0. ,-0.07088692,0.,-0.00000004,0.72198404,0.00017438,-0.00063053,-0.00015 340,0.00134593,0.00091772,0.00390845,-0.00008019,-0.00027524,0.0000651 3,-0.00014595,-0.00025152,0.00004583,0.00038662,0.00002553,0.00061221, 0.00042257,-0.00026951,0.00022821,-0.00463738,-0.00551632,-0.00229393, 0.00015056,0.00305124,-0.00208764,0.00119935,0.00127926,-0.00157073,-0 .01043518,0.00220405,0.00632794,0.38445769,0.00045489,-0.00007965,-0.0 0025699,-0.00337456,0.00055610,0.01264953,-0.00027524,-0.00111819,0.00 004010,-0.00041235,-0.00069603,0.00002305,0.00060645,0.00185133,0.0002 4003,-0.00026951,-0.00215490,-0.00011955,-0.01800105,-0.02114572,-0.00 867202,-0.00010171,0.00921679,-0.00575137,0.00340476,0.00581842,0.0030 1919,0.01878464,-0.00312071,0.01574062,-0.05585439,0.05645855,0.000170 80,0.00017647,0.00006437,-0.00184729,-0.00200139,0.00042244,0.00006513 ,0.00004010,0.00002278,-0.00000550,0.00003774,-0.00003863,0.00041081,0 .00062522,-0.00005157,-0.00022821,0.00011955,-0.00007118,0.00002600,-0 .00134882,-0.00102536,0.00002229,0.00022083,0.00017331,-0.00226123,0.0 0073760,-0.00461134,-0.03518574,0.00553869,0.00192318,0.02073856,-0.00 448802,0.06644586,0.00019916,-0.00008480,-0.00003946,-0.00083738,-0.00 064568,0.00328917,-0.00014595,-0.00041235,-0.00000550,-0.00008280,-0.0 0018992,-0.00001175,0.00007302,0.00096740,-0.00003557,0.00038662,0.000 60645,-0.00041081,0.00170304,-0.00685070,-0.00601856,0.00002497,0.0035 4551,-0.00174144,0.00036169,-0.00225193,0.00028405,0.00862391,-0.00674 834,-0.01035019,-0.01113247,0.01143256,0.03077173,0.12115072,0.0000830 1,-0.00002366,0.00028462,-0.00236912,-0.00096919,0.00599363,-0.0002515 2,-0.00069603,0.00003774,-0.00018992,-0.00065147,0.00001320,0.00096740 ,0.00076937,0.00028031,0.00002553,0.00185133,-0.00062522,0.00559417,-0 .01566796,-0.01477790,0.00014727,0.00556925,-0.00366172,-0.00242570,-0 .00422255,-0.00075115,-0.00726668,0.00823860,0.02426678,0.00151154,-0. 00048029,-0.00308840,-0.04896416,0.07327945,0.00000774,0.00000603,0.00 002257,-0.00070476,-0.00018059,-0.00028304,0.00004583,0.00002305,-0.00 003863,-0.00001175,0.00001320,-0.00002040,0.00003557,-0.00028031,0.000 35580,-0.00061221,-0.00024003,-0.00005157,0.00063629,0.00121918,0.0003 8334,0.00011479,-0.00006454,0.00059664,-0.00032066,0.00047263,0.001247 62,0.01802506,-0.01415662,-0.02237493,-0.00226785,0.00163376,0.0044954 5,-0.11908836,0.08264251,0.30462181,0.00019915,-0.00008480,0.00003946, -0.00083738,-0.00064567,-0.00328916,0.00038662,0.00060645,0.00041081,0 .00007302,0.00096740,0.00003557,-0.00008280,-0.00018992,0.00001175,-0. 00014595,-0.00041235,0.00000550,0.00002497,0.00354551,0.00174144,0.001 70304,-0.00685070,0.00601856,0.00036170,-0.00225193,-0.00028405,0.0086 2391,-0.00674835,0.01035019,0.00056923,0.00015225,0.00057249,0.0008465 3,0.00043468,0.00073250,0.12115072,0.00008301,-0.00002366,-0.00028462, -0.00236912,-0.00096920,-0.00599364,0.00002553,0.00185133,0.00062522,0 .00096740,0.00076937,-0.00028031,-0.00018992,-0.00065147,-0.00001320,- 0.00025152,-0.00069603,-0.00003774,0.00014727,0.00556925,0.00366172,0. 00559417,-0.01566796,0.01477790,-0.00242570,-0.00422255,0.00075115,-0. 00726668,0.00823859,-0.02426678,0.00077092,0.00028643,0.00039509,0.000 43468,0.00041703,-0.00054557,-0.04896416,0.07327945,-0.00000775,-0.000 00604,0.00002256,0.00070476,0.00018063,-0.00028304,0.00061221,0.000240 03,-0.00005157,-0.00003557,0.00028031,0.00035580,0.00001175,-0.0000132 0,-0.00002040,-0.00004583,-0.00002305,-0.00003863,-0.00011479,0.000064 54,0.00059664,-0.00063629,-0.00121918,0.00038334,0.00032066,-0.0004726 3,0.00124762,-0.01802506,0.01415661,-0.02237492,0.00000850,0.00003699, 0.00021012,-0.00073250,0.00054557,-0.00125173,0.11908836,-0.08264251,0 .30462181,0.00017437,-0.00063054,0.00015340,0.00134593,0.00091774,-0.0 0390846,0.00042257,-0.00026951,-0.00022821,0.00038662,0.00002553,-0.00 061221,-0.00014595,-0.00025152,-0.00004583,-0.00008019,-0.00027524,-0. 00006513,0.00015056,0.00305124,0.00208764,-0.00463738,-0.00551632,0.00 229393,0.00119935,0.00127926,0.00157073,-0.01043518,0.00220407,-0.0063 2794,0.00023520,-0.00063625,0.00081502,0.00056923,0.00077092,-0.000008 50,-0.01113247,0.00151154,0.00226785,0.38445769,0.00045489,-0.00007965 ,0.00025699,-0.00337456,0.00055610,-0.01264953,-0.00026951,-0.00215490 ,0.00011955,0.00060645,0.00185133,-0.00024003,-0.00041235,-0.00069603, -0.00002305,-0.00027524,-0.00111819,-0.00004010,-0.00010171,0.00921679 ,0.00575137,-0.01800105,-0.02114572,0.00867202,0.00340476,0.00581842,- 0.00301919,0.01878464,-0.00312072,-0.01574062,-0.00063625,0.00224415,0 .00001150,0.00015225,0.00028643,-0.00003699,0.01143256,-0.00048029,-0. 00163376,-0.05585439,0.05645855,-0.00017080,-0.00017647,0.00006437,0.0 0184729,0.00200139,0.00042244,0.00022821,-0.00011955,-0.00007118,-0.00 041081,-0.00062522,-0.00005157,0.00000550,-0.00003774,-0.00003863,-0.0 0006513,-0.00004010,0.00002278,-0.00002229,-0.00022083,0.00017331,-0.0 0002600,0.00134882,-0.00102536,0.00226123,-0.00073760,-0.00461134,0.03 518574,-0.00553869,0.00192317,-0.00081502,-0.00001150,-0.00046625,-0.0 0057249,-0.00039509,0.00021012,-0.03077173,0.00308840,0.00449545,-0.02 073856,0.00448802,0.06644586,-0.00017379,0.00101345,0.00009532,0.00071 664,0.00467888,-0.00348574,-0.00463738,-0.01800105,0.00002600,0.001703 04,0.00559417,0.00063629,0.00002497,0.00014727,-0.00011479,0.00015056, -0.00010171,-0.00002229,-0.00096376,0.00539364,0.00088172,-0.03395333, -0.00057227,-0.00009157,-0.01144924,0.01133145,0.03519240,-0.17443565, 0.05598420,0.10120193,0.00094807,-0.00074240,-0.00051115,0.00021935,0. 00436878,-0.00396532,-0.12195965,0.04756380,-0.10738161,-0.36345843,0. 04483190,0.01355370,0.69019619,-0.00020854,0.00054477,0.00043255,0.003 73752,-0.02622362,0.12016064,-0.00551632,-0.02114572,-0.00134882,-0.00 685070,-0.01566796,0.00121918,0.00354551,0.00556925,0.00006454,0.00305 124,0.00921679,-0.00022083,0.00539364,-0.09104143,-0.04885627,-0.00057 227,0.12358307,-0.06108482,0.00476440,0.00089005,-0.01103061,0.0514631 7,-0.08681591,0.02454570,-0.00385534,-0.01291155,0.00034130,-0.0003954 3,-0.00241329,0.00332786,0.04940445,-0.06528701,0.07383355,0.05752881, -0.03472472,-0.00268255,-0.15211153,0.12196085,-0.00010947,-0.00028483 ,0.00064903,0.00680157,0.00227759,0.04606035,-0.00229393,-0.00867202,- 0.00102536,-0.00601856,-0.01477790,0.00038334,0.00174144,0.00366172,0. 00059664,0.00208764,0.00575137,0.00017331,0.00088172,-0.04885627,-0.02 826045,0.00009157,0.06108482,-0.05168064,-0.00298357,-0.00007711,0.001 81854,0.10742221,-0.07068790,-0.29782065,-0.00109187,-0.00677706,0.001 29864,-0.00443606,-0.00096857,-0.00402379,-0.10909772,0.08979631,-0.28 388925,0.02165441,0.00730676,-0.06879181,-0.02533213,-0.05873917,0.758 46904,-0.00017379,0.00101345,-0.00009532,0.00071664,0.00467892,0.00348 573,0.00015056,-0.00010171,0.00002229,0.00002497,0.00014727,0.00011479 ,0.00170304,0.00559417,-0.00063629,-0.00463738,-0.01800105,-0.00002600 ,-0.03395333,-0.00057227,0.00009157,-0.00096376,0.00539364,-0.00088172 ,-0.01144924,0.01133145,-0.03519240,-0.17443564,0.05598423,-0.10120193 ,-0.36345843,0.04483190,-0.01355370,-0.12195965,0.04756380,0.10738161, 0.00021935,0.00436878,0.00396532,0.00094807,-0.00074240,0.00051115,0.0 1707239,-0.00937859,0.01068275,0.69019619,-0.00020853,0.00054477,-0.00 043255,0.00373752,-0.02622363,-0.12016067,0.00305124,0.00921679,0.0002 2083,0.00354551,0.00556925,-0.00006454,-0.00685070,-0.01566796,-0.0012 1918,-0.00551632,-0.02114572,0.00134882,-0.00057227,0.12358307,0.06108 482,0.00539364,-0.09104143,0.04885627,0.00476439,0.00089005,0.01103062 ,0.05146317,-0.08681591,-0.02454570,0.05752881,-0.03472472,0.00268255, 0.04940445,-0.06528701,-0.07383355,-0.00039543,-0.00241329,-0.00332786 ,-0.00385534,-0.01291155,-0.00034130,-0.00937859,0.09446649,0.03996226 ,-0.15211153,0.12196085,0.00010948,0.00028483,0.00064902,-0.00680157,- 0.00227762,0.04606035,-0.00208764,-0.00575137,0.00017331,-0.00174144,- 0.00366172,0.00059664,0.00601856,0.01477790,0.00038334,0.00229393,0.00 867202,-0.00102536,-0.00009157,-0.06108482,-0.05168064,-0.00088172,0.0 4885627,-0.02826045,0.00298356,0.00007710,0.00181854,-0.10742220,0.070 68793,-0.29782062,-0.02165441,-0.00730676,-0.06879181,0.10909772,-0.08 979631,-0.28388925,0.00443606,0.00096857,-0.00402379,0.00109187,0.0067 7706,0.00129864,-0.01068275,-0.03996226,-0.07395695,0.02533213,0.05873 917,0.75846904||0.00000049,-0.00000399,0.,-0.00010761,0.00014121,0.,-0 .00003277,0.00004775,-0.00009912,0.00007733,-0.00000171,-0.00028122,0. 00007733,-0.00000171,0.00028122,-0.00003277,0.00004775,0.00009912,0.00 001846,-0.00011736,-0.00059789,0.00001846,-0.00011736,0.00059789,-0.00 000049,0.00000399,0.,0.00010761,-0.00014121,0.,0.00003277,-0.00004775, 0.00009912,-0.00007733,0.00000171,0.00028122,-0.00007733,0.00000171,-0 .00028122,0.00003277,-0.00004775,-0.00009912,-0.00001846,0.00011736,0. 00059789,-0.00001846,0.00011736,-0.00059789|||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 15:18:34 2014.