Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/Gau-2595.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2619. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 9-Feb-2014 ****************************************** %chk=chair_ts_guess_yf2.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g scrf=check guess=tcheck geom=c onnectivity ---------------------------------------------------------------------- 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=9,16=1,25=1,30=1,70=2,71=2,116=-2,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=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 C -0.2653 1.41484 0. H -1.26381 1.81541 0. C 0.2653 0.97475 1.20617 H -0.18715 1.30246 2.12576 H 1.3246 0.81128 1.27801 C 0.2653 0.97475 -1.20617 H -0.18715 1.30246 -2.12576 H 1.3246 0.81128 -1.27801 C 0.2653 -1.41484 0. H 1.26381 -1.81541 0. C -0.2653 -0.97475 1.20617 H 0.18715 -1.30246 2.12576 H -1.3246 -0.81128 1.27801 C -0.2653 -0.97475 -1.20617 H -1.3246 -0.81128 -1.27801 H 0.18715 -1.30246 -2.12576 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1914 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1914 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.501 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0076 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8741 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8504 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8187 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5702 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4383 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0076 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8741 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8504 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8187 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5702 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4383 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1914 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1914 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.501 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8504 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5702 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4383 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0076 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8741 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8187 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8504 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4383 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5702 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8741 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0076 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8187 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0806 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4979 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2287 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7704 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8122 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4612 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0806 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4979 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2287 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7704 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8122 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4612 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9754 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.8767 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.3711 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.8767 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.222 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.5302 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.3711 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.5302 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.2824 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9754 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.3711 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.8767 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.8767 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -56.5302 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 59.222 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 66.3711 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -172.2824 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -56.5302 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2287 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0806 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4979 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4612 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7704 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8122 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.2287 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4979 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0806 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4612 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8122 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7704 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 6 0 -0.265304 1.414844 0.000000 2 1 0 -1.263805 1.815405 0.000000 3 6 0 0.265304 0.974751 1.206167 4 1 0 -0.187150 1.302459 2.125761 5 1 0 1.324600 0.811276 1.278005 6 6 0 0.265304 0.974751 -1.206167 7 1 0 -0.187150 1.302459 -2.125761 8 1 0 1.324600 0.811276 -1.278005 9 6 0 0.265304 -1.414844 0.000000 10 1 0 1.263805 -1.815405 0.000000 11 6 0 -0.265304 -0.974751 1.206167 12 1 0 0.187150 -1.302459 2.125761 13 1 0 -1.324600 -0.811276 1.278005 14 6 0 -0.265304 -0.974751 -1.206167 15 1 0 -1.324600 -0.811276 -1.278005 16 1 0 0.187150 -1.302459 -2.125761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389268 2.121253 0.000000 4 H 2.130164 2.437450 1.075993 0.000000 5 H 2.127296 3.056373 1.074241 1.801483 0.000000 6 C 1.389268 2.121253 2.412334 3.378439 2.705539 7 H 2.130164 2.437450 3.378439 4.251522 3.756631 8 H 2.127296 3.056373 2.705539 3.756631 2.556010 9 C 2.879007 3.573889 2.676753 3.479556 2.776872 10 H 3.573889 4.423980 3.199502 4.042921 2.921720 11 C 2.676753 3.199502 2.020422 2.457122 2.392248 12 H 3.479556 4.042921 2.457122 2.631672 2.545655 13 H 2.776872 2.921720 2.392248 2.545655 3.106596 14 C 2.676753 3.199502 3.146659 4.036526 3.448014 15 H 2.776872 2.921720 3.448014 4.165008 4.022950 16 H 3.479556 4.042921 4.036526 5.000114 4.165008 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074241 1.801483 0.000000 9 C 2.676753 3.479556 2.776872 0.000000 10 H 3.199502 4.042921 2.921720 1.075850 0.000000 11 C 3.146659 4.036526 3.448014 1.389268 2.121253 12 H 4.036526 5.000114 4.165008 2.130164 2.437450 13 H 3.448014 4.165008 4.022950 2.127296 3.056373 14 C 2.020422 2.457122 2.392248 1.389268 2.121253 15 H 2.392248 2.545655 3.106596 2.127296 3.056373 16 H 2.457122 2.631672 2.545655 2.130164 2.437450 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074241 1.801483 0.000000 14 C 2.412334 3.378439 2.705539 0.000000 15 H 2.705539 3.756631 2.556010 1.074241 0.000000 16 H 3.378439 4.251522 3.756631 1.075993 1.801483 16 16 H 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 6 0 -0.265304 1.414844 0.000000 2 1 0 -1.263805 1.815405 0.000000 3 6 0 0.265304 0.974751 1.206167 4 1 0 -0.187150 1.302459 2.125761 5 1 0 1.324600 0.811276 1.278005 6 6 0 0.265304 0.974751 -1.206167 7 1 0 -0.187150 1.302459 -2.125761 8 1 0 1.324600 0.811276 -1.278005 9 6 0 0.265304 -1.414844 0.000000 10 1 0 1.263805 -1.815405 0.000000 11 6 0 -0.265304 -0.974751 1.206167 12 1 0 0.187150 -1.302459 2.125761 13 1 0 -1.324600 -0.811276 1.278005 14 6 0 -0.265304 -0.974751 -1.206167 15 1 0 -1.324600 -0.811276 -1.278005 16 1 0 0.187150 -1.302459 -2.125761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907240 4.0338012 2.4717021 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 231.7608414063 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: "chair_ts_guess_yf2.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) = -231.619322478 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 symmetry-blocked form, NReq=4826615. 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= 6.97D-02 1.25D-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= 6.38D-03 3.90D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.73D-04 2.98D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.56D-06 1.94D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.04D-08 2.48D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.47D-10 2.61D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.81D-12 3.79D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.94D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95843 2.00061 2.28241 2.30812 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303762 0.407691 0.438451 -0.044481 -0.049730 0.438451 2 H 0.407691 0.468729 -0.042376 -0.002378 0.002274 -0.042376 3 C 0.438451 -0.042376 5.373152 0.387643 0.397084 -0.112856 4 H -0.044481 -0.002378 0.387643 0.471757 -0.024076 0.003386 5 H -0.049730 0.002274 0.397084 -0.024076 0.474393 0.000555 6 C 0.438451 -0.042376 -0.112856 0.003386 0.000555 5.373152 7 H -0.044481 -0.002378 0.003386 -0.000062 -0.000042 0.387643 8 H -0.049730 0.002274 0.000555 -0.000042 0.001855 0.397084 9 C -0.052664 0.000010 -0.055813 0.001083 -0.006388 -0.055813 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055813 0.000217 0.093316 -0.010550 -0.021004 -0.018450 12 H 0.001083 -0.000016 -0.010550 -0.000292 -0.000563 0.000187 13 H -0.006388 0.000398 -0.021004 -0.000563 0.000959 0.000461 14 C -0.055813 0.000217 -0.018450 0.000187 0.000461 0.093316 15 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.021004 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.044481 -0.049730 -0.052664 0.000010 -0.055813 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003386 0.000555 -0.055813 0.000217 0.093316 -0.010550 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010550 -0.000292 5 H -0.000042 0.001855 -0.006388 0.000398 -0.021004 -0.000563 6 C 0.387643 0.397084 -0.055813 0.000217 -0.018450 0.000187 7 H 0.471757 -0.024076 0.001083 -0.000016 0.000187 0.000000 8 H -0.024076 0.474393 -0.006388 0.000398 0.000461 -0.000011 9 C 0.001083 -0.006388 5.303762 0.407691 0.438451 -0.044481 10 H -0.000016 0.000398 0.407691 0.468729 -0.042376 -0.002378 11 C 0.000187 0.000461 0.438451 -0.042376 5.373152 0.387643 12 H 0.000000 -0.000011 -0.044481 -0.002378 0.387643 0.471757 13 H -0.000011 -0.000005 -0.049730 0.002274 0.397084 -0.024076 14 C -0.010550 -0.021004 0.438451 -0.042376 -0.112856 0.003386 15 H -0.000563 0.000959 -0.049730 0.002274 0.000555 -0.000042 16 H -0.000292 -0.000563 -0.044481 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006388 -0.055813 -0.006388 0.001083 2 H 0.000398 0.000217 0.000398 -0.000016 3 C -0.021004 -0.018450 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093316 -0.021004 -0.010550 7 H -0.000011 -0.010550 -0.000563 -0.000292 8 H -0.000005 -0.021004 0.000959 -0.000563 9 C -0.049730 0.438451 -0.049730 -0.044481 10 H 0.002274 -0.042376 0.002274 -0.002378 11 C 0.397084 -0.112856 0.000555 0.003386 12 H -0.024076 0.003386 -0.000042 -0.000062 13 H 0.474393 0.000555 0.001855 -0.000042 14 C 0.000555 5.373152 0.397084 0.387643 15 H 0.001855 0.397084 0.474393 -0.024076 16 H -0.000042 0.387643 -0.024076 0.471757 Mulliken charges: 1 1 C -0.225044 2 H 0.207331 3 C -0.433400 4 H 0.218416 5 H 0.223840 6 C -0.433400 7 H 0.218416 8 H 0.223840 9 C -0.225044 10 H 0.207331 11 C -0.433400 12 H 0.218416 13 H 0.223840 14 C -0.433400 15 H 0.223840 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017713 3 C 0.008856 6 C 0.008856 9 C -0.017713 11 C 0.008856 14 C 0.008856 APT charges: 1 1 C -0.373706 2 H 0.467469 3 C -0.980285 4 H 0.531915 5 H 0.401488 6 C -0.980285 7 H 0.531915 8 H 0.401488 9 C -0.373706 10 H 0.467469 11 C -0.980285 12 H 0.531915 13 H 0.401488 14 C -0.980285 15 H 0.401488 16 H 0.531915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093763 3 C -0.046882 6 C -0.046882 9 C 0.093763 11 C -0.046882 14 C -0.046882 Electronic spatial extent (au): = 569.8792 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= -36.9125 YY= -44.3392 ZZ= -35.6419 XY= -2.0906 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0520 YY= -5.3746 ZZ= 3.3226 XY= -2.0906 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= -86.6109 YYYY= -404.1449 ZZZZ= -308.2159 XXXY= -3.8276 XXXZ= 0.0000 YYYX= -14.8436 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6507 XXZZ= -68.8988 YYZZ= -111.4059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3979 N-N= 2.317608414063D+02 E-N=-1.001862535716D+03 KE= 2.312267787793D+02 Symmetry AG KE= 7.470573895700D+01 Symmetry BG KE= 3.950868935576D+01 Symmetry AU KE= 4.131924154727D+01 Symmetry BU KE= 7.569310891923D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.749 -7.241 63.996 0.000 0.000 69.190 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 6 -0.000000488 0.000000554 0.000000000 2 1 0.000000101 -0.000000084 0.000000000 3 6 -0.000000090 0.000000764 0.000001256 4 1 0.000000318 0.000000156 -0.000000269 5 1 -0.000000191 -0.000000177 -0.000000052 6 6 -0.000000090 0.000000764 -0.000001256 7 1 0.000000318 0.000000156 0.000000269 8 1 -0.000000191 -0.000000177 0.000000052 9 6 0.000000488 -0.000000554 0.000000000 10 1 -0.000000101 0.000000084 0.000000000 11 6 0.000000090 -0.000000764 0.000001256 12 1 -0.000000318 -0.000000156 -0.000000269 13 1 0.000000191 0.000000177 -0.000000052 14 6 0.000000090 -0.000000764 -0.000001256 15 1 0.000000191 0.000000177 0.000000052 16 1 -0.000000318 -0.000000156 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000960 RMS 0.000000282 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 --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03079 0.04509 0.04662 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06414 Eigenvalues --- 0.06666 0.06715 0.06840 0.07156 0.08322 Eigenvalues --- 0.08363 0.08702 0.10411 0.12713 0.13931 Eigenvalues --- 0.16254 0.17256 0.18087 0.36654 0.38834 Eigenvalues --- 0.38929 0.39059 0.39133 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39822 0.39823 0.47162 Eigenvalues --- 0.51474 0.54401 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R11 R3 1 -0.55167 0.55167 -0.14748 -0.14748 0.14748 R12 D42 D10 D35 D4 1 0.14748 0.11265 0.11265 0.11265 0.11265 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.63D-12 for atom 7. 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 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 3.81804 0.00000 0.00000 0.00002 0.00002 3.81806 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81804 0.00000 0.00000 0.00002 0.00002 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R12 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R13 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A2 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A3 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A4 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A5 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A7 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A8 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A9 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A10 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A15 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A16 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A17 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A18 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A19 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A20 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A21 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A22 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A23 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A24 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A27 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A28 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A29 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31556 D2 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D3 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D4 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D5 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D6 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D7 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D8 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D9 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D10 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D11 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D12 1.19487 0.00000 0.00000 0.00000 0.00000 1.19487 D13 0.95950 0.00000 0.00000 0.00000 0.00000 0.95950 D14 3.10453 0.00000 0.00000 0.00000 0.00000 3.10453 D15 -1.15839 0.00000 0.00000 0.00000 0.00000 -1.15839 D16 3.10453 0.00000 0.00000 0.00000 0.00000 3.10453 D17 -1.03362 0.00000 0.00000 0.00000 0.00000 -1.03362 D18 0.98664 0.00000 0.00000 0.00000 0.00000 0.98664 D19 -1.15839 0.00000 0.00000 0.00000 0.00000 -1.15839 D20 0.98664 0.00000 0.00000 0.00000 0.00000 0.98664 D21 3.00690 0.00000 0.00000 0.00000 0.00000 3.00690 D22 -0.95950 0.00000 0.00000 0.00000 0.00000 -0.95950 D23 1.15839 0.00000 0.00000 0.00000 0.00000 1.15839 D24 -3.10453 0.00000 0.00000 0.00000 0.00000 -3.10453 D25 -3.10453 0.00000 0.00000 0.00000 0.00000 -3.10453 D26 -0.98664 0.00000 0.00000 0.00000 0.00000 -0.98664 D27 1.03362 0.00000 0.00000 0.00000 0.00000 1.03362 D28 1.15839 0.00000 0.00000 0.00000 0.00000 1.15839 D29 -3.00690 0.00000 0.00000 0.00000 0.00000 -3.00690 D30 -0.98664 0.00000 0.00000 0.00000 0.00000 -0.98664 D31 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D32 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31556 D33 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D34 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D35 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D36 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D37 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D38 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D39 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D40 1.19487 0.00000 0.00000 0.00000 0.00000 1.19487 D41 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D42 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.011829D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1914 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.501 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0076 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8741 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8504 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8187 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5702 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4383 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0076 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8741 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8504 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8187 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5702 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4383 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1914 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.501 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8504 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5702 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4383 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0076 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8741 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8187 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8504 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4383 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5702 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8741 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0076 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8187 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0806 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4979 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2287 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7704 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8122 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4612 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0806 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4979 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2287 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7704 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8122 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4612 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9754 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8767 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.3711 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.8767 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.222 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.5302 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.3711 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.5302 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2824 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9754 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3711 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8767 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.8767 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -56.5302 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 59.222 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 66.3711 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -172.2824 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -56.5302 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2287 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0806 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4979 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4612 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7704 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8122 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2287 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4979 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0806 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4612 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8122 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265304 1.414844 0.000000 2 1 0 -1.263805 1.815405 0.000000 3 6 0 0.265304 0.974751 1.206167 4 1 0 -0.187150 1.302459 2.125761 5 1 0 1.324600 0.811276 1.278005 6 6 0 0.265304 0.974751 -1.206167 7 1 0 -0.187150 1.302459 -2.125761 8 1 0 1.324600 0.811276 -1.278005 9 6 0 0.265304 -1.414844 0.000000 10 1 0 1.263805 -1.815405 0.000000 11 6 0 -0.265304 -0.974751 1.206167 12 1 0 0.187150 -1.302459 2.125761 13 1 0 -1.324600 -0.811276 1.278005 14 6 0 -0.265304 -0.974751 -1.206167 15 1 0 -1.324600 -0.811276 -1.278005 16 1 0 0.187150 -1.302459 -2.125761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389268 2.121253 0.000000 4 H 2.130164 2.437450 1.075993 0.000000 5 H 2.127296 3.056373 1.074241 1.801483 0.000000 6 C 1.389268 2.121253 2.412334 3.378439 2.705539 7 H 2.130164 2.437450 3.378439 4.251522 3.756631 8 H 2.127296 3.056373 2.705539 3.756631 2.556010 9 C 2.879007 3.573889 2.676753 3.479556 2.776872 10 H 3.573889 4.423980 3.199502 4.042921 2.921720 11 C 2.676753 3.199502 2.020422 2.457122 2.392248 12 H 3.479556 4.042921 2.457122 2.631672 2.545655 13 H 2.776872 2.921720 2.392248 2.545655 3.106596 14 C 2.676753 3.199502 3.146659 4.036526 3.448014 15 H 2.776872 2.921720 3.448014 4.165008 4.022950 16 H 3.479556 4.042921 4.036526 5.000114 4.165008 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074241 1.801483 0.000000 9 C 2.676753 3.479556 2.776872 0.000000 10 H 3.199502 4.042921 2.921720 1.075850 0.000000 11 C 3.146659 4.036526 3.448014 1.389268 2.121253 12 H 4.036526 5.000114 4.165008 2.130164 2.437450 13 H 3.448014 4.165008 4.022950 2.127296 3.056373 14 C 2.020422 2.457122 2.392248 1.389268 2.121253 15 H 2.392248 2.545655 3.106596 2.127296 3.056373 16 H 2.457122 2.631672 2.545655 2.130164 2.437450 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074241 1.801483 0.000000 14 C 2.412334 3.378439 2.705539 0.000000 15 H 2.705539 3.756631 2.556010 1.074241 0.000000 16 H 3.378439 4.251522 3.756631 1.075993 1.801483 16 16 H 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 6 0 -0.265304 1.414844 0.000000 2 1 0 -1.263805 1.815405 0.000000 3 6 0 0.265304 0.974751 1.206167 4 1 0 -0.187150 1.302459 2.125761 5 1 0 1.324600 0.811276 1.278005 6 6 0 0.265304 0.974751 -1.206167 7 1 0 -0.187150 1.302459 -2.125761 8 1 0 1.324600 0.811276 -1.278005 9 6 0 0.265304 -1.414844 0.000000 10 1 0 1.263805 -1.815405 0.000000 11 6 0 -0.265304 -0.974751 1.206167 12 1 0 0.187150 -1.302459 2.125761 13 1 0 -1.324600 -0.811276 1.278005 14 6 0 -0.265304 -0.974751 -1.206167 15 1 0 -1.324600 -0.811276 -1.278005 16 1 0 0.187150 -1.302459 -2.125761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907240 4.0338012 2.4717021 1\1\GINC-CH-MACTEACH02\FTS\RHF\3-21G\C6H10\YF1411\09-Feb-2014\0\\# opt =(calcfc,ts,noeigen) freq hf/3-21g scrf=check guess=tcheck geom=connec tivity\\Title Card Required\\0,1\C,-0.26530402,1.41484411,0.\H,-1.2638 051,1.81540514,0.\C,0.26530402,0.97475108,1.20616709\H,-0.18715001,1.3 024591,2.12576116\H,1.3246001,0.81127606,1.2780051\C,0.26530402,0.9747 5108,-1.20616709\H,-0.18715001,1.3024591,-2.12576116\H,1.3246001,0.811 27606,-1.2780051\C,0.26530402,-1.41484411,0.\H,1.2638051,-1.81540514,0 .\C,-0.26530402,-0.97475108,1.20616709\H,0.18715001,-1.3024591,2.12576 116\H,-1.3246001,-0.81127606,1.2780051\C,-0.26530402,-0.97475108,-1.20 616709\H,-1.3246001,-0.81127606,-1.2780051\H,0.18715001,-1.3024591,-2. 12576116\\Version=EM64M-G09RevD.01\State=1-AG\HF=-231.6193225\RMSD=2.9 17e-09\RMSF=4.760e-07\Dipole=0.,0.,0.\Polar=0.,0.,0.,0.,0.,0.\Quadrupo le=1.525648,-3.9959173,2.4702692,-1.5543464,0.,0.\PG=C02H [SGH(C2H2),X (C4H8)]\\@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 9 14:42:54 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: "chair_ts_guess_yf2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.26530402,1.41484411,0. H,0,-1.2638051,1.81540514,0. C,0,0.26530402,0.97475108,1.20616709 H,0,-0.18715001,1.3024591,2.12576116 H,0,1.3246001,0.81127606,1.2780051 C,0,0.26530402,0.97475108,-1.20616709 H,0,-0.18715001,1.3024591,-2.12576116 H,0,1.3246001,0.81127606,-1.2780051 C,0,0.26530402,-1.41484411,0. H,0,1.2638051,-1.81540514,0. C,0,-0.26530402,-0.97475108,1.20616709 H,0,0.18715001,-1.3024591,2.12576116 H,0,-1.3246001,-0.81127606,1.2780051 C,0,-0.26530402,-0.97475108,-1.20616709 H,0,-1.3246001,-0.81127606,-1.2780051 H,0,0.18715001,-1.3024591,-2.12576116 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1914 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1914 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.501 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0076 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8741 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8504 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8187 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5702 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4383 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0076 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8741 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8504 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8187 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5702 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4383 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1914 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1914 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.501 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8504 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5702 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4383 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0076 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8741 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8187 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8504 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4383 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5702 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8741 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0076 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8187 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0806 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4979 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2287 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7704 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8122 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4612 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0806 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4979 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2287 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7704 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8122 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4612 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9754 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.8767 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.3711 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.8767 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.222 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.5302 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.3711 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.5302 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.2824 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9754 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.3711 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.8767 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.8767 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -56.5302 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 59.222 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 66.3711 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -172.2824 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -56.5302 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2287 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0806 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4979 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4612 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7704 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8122 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.2287 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4979 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0806 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4612 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8122 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7704 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265304 1.414844 0.000000 2 1 0 -1.263805 1.815405 0.000000 3 6 0 0.265304 0.974751 1.206167 4 1 0 -0.187150 1.302459 2.125761 5 1 0 1.324600 0.811276 1.278005 6 6 0 0.265304 0.974751 -1.206167 7 1 0 -0.187150 1.302459 -2.125761 8 1 0 1.324600 0.811276 -1.278005 9 6 0 0.265304 -1.414844 0.000000 10 1 0 1.263805 -1.815405 0.000000 11 6 0 -0.265304 -0.974751 1.206167 12 1 0 0.187150 -1.302459 2.125761 13 1 0 -1.324600 -0.811276 1.278005 14 6 0 -0.265304 -0.974751 -1.206167 15 1 0 -1.324600 -0.811276 -1.278005 16 1 0 0.187150 -1.302459 -2.125761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389268 2.121253 0.000000 4 H 2.130164 2.437450 1.075993 0.000000 5 H 2.127296 3.056373 1.074241 1.801483 0.000000 6 C 1.389268 2.121253 2.412334 3.378439 2.705539 7 H 2.130164 2.437450 3.378439 4.251522 3.756631 8 H 2.127296 3.056373 2.705539 3.756631 2.556010 9 C 2.879007 3.573889 2.676753 3.479556 2.776872 10 H 3.573889 4.423980 3.199502 4.042921 2.921720 11 C 2.676753 3.199502 2.020422 2.457122 2.392248 12 H 3.479556 4.042921 2.457122 2.631672 2.545655 13 H 2.776872 2.921720 2.392248 2.545655 3.106596 14 C 2.676753 3.199502 3.146659 4.036526 3.448014 15 H 2.776872 2.921720 3.448014 4.165008 4.022950 16 H 3.479556 4.042921 4.036526 5.000114 4.165008 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074241 1.801483 0.000000 9 C 2.676753 3.479556 2.776872 0.000000 10 H 3.199502 4.042921 2.921720 1.075850 0.000000 11 C 3.146659 4.036526 3.448014 1.389268 2.121253 12 H 4.036526 5.000114 4.165008 2.130164 2.437450 13 H 3.448014 4.165008 4.022950 2.127296 3.056373 14 C 2.020422 2.457122 2.392248 1.389268 2.121253 15 H 2.392248 2.545655 3.106596 2.127296 3.056373 16 H 2.457122 2.631672 2.545655 2.130164 2.437450 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074241 1.801483 0.000000 14 C 2.412334 3.378439 2.705539 0.000000 15 H 2.705539 3.756631 2.556010 1.074241 0.000000 16 H 3.378439 4.251522 3.756631 1.075993 1.801483 16 16 H 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 6 0 -0.265304 1.414844 0.000000 2 1 0 -1.263805 1.815405 0.000000 3 6 0 0.265304 0.974751 1.206167 4 1 0 -0.187150 1.302459 2.125761 5 1 0 1.324600 0.811276 1.278005 6 6 0 0.265304 0.974751 -1.206167 7 1 0 -0.187150 1.302459 -2.125761 8 1 0 1.324600 0.811276 -1.278005 9 6 0 0.265304 -1.414844 0.000000 10 1 0 1.263805 -1.815405 0.000000 11 6 0 -0.265304 -0.974751 1.206167 12 1 0 0.187150 -1.302459 2.125761 13 1 0 -1.324600 -0.811276 1.278005 14 6 0 -0.265304 -0.974751 -1.206167 15 1 0 -1.324600 -0.811276 -1.278005 16 1 0 0.187150 -1.302459 -2.125761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907240 4.0338012 2.4717021 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 231.7608414063 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: "chair_ts_guess_yf2.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) = -231.619322478 A.U. after 1 cycles NFock= 1 Conv=0.75D-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= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.46D-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= 6.97D-02 1.25D-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= 6.38D-03 3.90D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.73D-04 2.98D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.56D-06 1.94D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.04D-08 2.48D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.47D-10 2.61D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.81D-12 3.79D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.94D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95843 2.00061 2.28241 2.30812 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303762 0.407691 0.438451 -0.044481 -0.049730 0.438451 2 H 0.407691 0.468729 -0.042376 -0.002378 0.002274 -0.042376 3 C 0.438451 -0.042376 5.373152 0.387643 0.397084 -0.112856 4 H -0.044481 -0.002378 0.387643 0.471757 -0.024076 0.003386 5 H -0.049730 0.002274 0.397084 -0.024076 0.474393 0.000555 6 C 0.438451 -0.042376 -0.112856 0.003386 0.000555 5.373152 7 H -0.044481 -0.002378 0.003386 -0.000062 -0.000042 0.387643 8 H -0.049730 0.002274 0.000555 -0.000042 0.001855 0.397084 9 C -0.052664 0.000010 -0.055813 0.001083 -0.006388 -0.055813 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055813 0.000217 0.093316 -0.010550 -0.021004 -0.018450 12 H 0.001083 -0.000016 -0.010550 -0.000292 -0.000563 0.000187 13 H -0.006388 0.000398 -0.021004 -0.000563 0.000959 0.000461 14 C -0.055813 0.000217 -0.018450 0.000187 0.000461 0.093316 15 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.021004 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.044481 -0.049730 -0.052664 0.000010 -0.055813 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003386 0.000555 -0.055813 0.000217 0.093316 -0.010550 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010550 -0.000292 5 H -0.000042 0.001855 -0.006388 0.000398 -0.021004 -0.000563 6 C 0.387643 0.397084 -0.055813 0.000217 -0.018450 0.000187 7 H 0.471757 -0.024076 0.001083 -0.000016 0.000187 0.000000 8 H -0.024076 0.474393 -0.006388 0.000398 0.000461 -0.000011 9 C 0.001083 -0.006388 5.303762 0.407691 0.438451 -0.044481 10 H -0.000016 0.000398 0.407691 0.468729 -0.042376 -0.002378 11 C 0.000187 0.000461 0.438451 -0.042376 5.373152 0.387643 12 H 0.000000 -0.000011 -0.044481 -0.002378 0.387643 0.471757 13 H -0.000011 -0.000005 -0.049730 0.002274 0.397084 -0.024076 14 C -0.010550 -0.021004 0.438451 -0.042376 -0.112856 0.003386 15 H -0.000563 0.000959 -0.049730 0.002274 0.000555 -0.000042 16 H -0.000292 -0.000563 -0.044481 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006388 -0.055813 -0.006388 0.001083 2 H 0.000398 0.000217 0.000398 -0.000016 3 C -0.021004 -0.018450 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093316 -0.021004 -0.010550 7 H -0.000011 -0.010550 -0.000563 -0.000292 8 H -0.000005 -0.021004 0.000959 -0.000563 9 C -0.049730 0.438451 -0.049730 -0.044481 10 H 0.002274 -0.042376 0.002274 -0.002378 11 C 0.397084 -0.112856 0.000555 0.003386 12 H -0.024076 0.003386 -0.000042 -0.000062 13 H 0.474393 0.000555 0.001855 -0.000042 14 C 0.000555 5.373152 0.397084 0.387643 15 H 0.001855 0.397084 0.474393 -0.024076 16 H -0.000042 0.387643 -0.024076 0.471757 Mulliken charges: 1 1 C -0.225044 2 H 0.207331 3 C -0.433400 4 H 0.218416 5 H 0.223840 6 C -0.433400 7 H 0.218416 8 H 0.223840 9 C -0.225044 10 H 0.207331 11 C -0.433400 12 H 0.218416 13 H 0.223840 14 C -0.433400 15 H 0.223840 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017713 3 C 0.008856 6 C 0.008856 9 C -0.017713 11 C 0.008856 14 C 0.008856 APT charges: 1 1 C -0.212476 2 H 0.027451 3 C 0.084210 4 H 0.018025 5 H -0.009723 6 C 0.084210 7 H 0.018025 8 H -0.009723 9 C -0.212476 10 H 0.027451 11 C 0.084210 12 H 0.018025 13 H -0.009723 14 C 0.084210 15 H -0.009723 16 H 0.018025 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185025 3 C 0.092512 6 C 0.092512 9 C -0.185025 11 C 0.092512 14 C 0.092512 Electronic spatial extent (au): = 569.8792 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= -36.9125 YY= -44.3392 ZZ= -35.6419 XY= -2.0906 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0520 YY= -5.3746 ZZ= 3.3226 XY= -2.0906 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= -86.6109 YYYY= -404.1449 ZZZZ= -308.2159 XXXY= -3.8276 XXXZ= 0.0000 YYYX= -14.8436 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6507 XXZZ= -68.8988 YYZZ= -111.4059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3979 N-N= 2.317608414063D+02 E-N=-1.001862536883D+03 KE= 2.312267791637D+02 Symmetry AG KE= 7.470573905382D+01 Symmetry BG KE= 3.950868942624D+01 Symmetry AU KE= 4.131924163984D+01 Symmetry BU KE= 7.569310904384D+01 Exact polarizability: 49.664 -5.676 64.261 0.000 0.000 70.939 Approx polarizability: 45.749 -7.241 63.996 0.000 0.000 69.190 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 --- -817.9314 -0.7435 -0.5789 -0.5083 0.0041 0.0097 Low frequencies --- 0.0106 209.5488 396.0150 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4506448 8.0490953 2.5574096 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000006 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 -- -817.9314 209.5488 396.0150 Red. masses -- 9.8858 2.2190 6.7656 Frc consts -- 3.8967 0.0574 0.6251 IR Inten -- 5.8604 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9119 Depolar (P) -- 0.0000 0.0000 0.3840 Depolar (U) -- 0.0000 0.0000 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 5 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.01 0.16 -0.02 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 8 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.01 0.16 0.02 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 12 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 13 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 14 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 15 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.01 -0.16 0.02 16 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 4 5 6 BG BU AG Frequencies -- 419.2096 422.0288 497.0810 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3568 0.0000 Raman Activ -- 17.2180 0.0000 3.8803 Depolar (P) -- 0.7500 0.7500 0.5424 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 0.15 0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 4 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 5 1 0.05 0.26 0.23 -0.09 -0.18 0.24 -0.08 0.03 0.36 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 7 1 0.05 -0.16 0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 8 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 -0.08 0.03 -0.36 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 -0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 11 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 12 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 13 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 0.08 -0.03 0.36 14 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 15 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 0.08 -0.03 -0.36 16 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 7 8 9 BU AG BU Frequencies -- 528.0917 574.8127 876.1938 Red. masses -- 1.5775 2.6372 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2921 0.0000 171.8233 Raman Activ -- 0.0000 36.2131 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 0.06 0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 1 0.24 0.00 0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 5 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 6 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 8 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 9 6 -0.05 0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 0.06 0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 -0.05 0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 12 1 0.24 0.00 -0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 13 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 14 6 0.00 -0.05 -0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 15 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 0.03 0.14 0.03 16 1 0.24 0.00 0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 10 11 12 AG AU BG Frequencies -- 876.6562 905.2580 909.6571 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.2111 0.0000 Raman Activ -- 9.7513 0.0000 0.7405 Depolar (P) -- 0.7222 0.7394 0.7500 Depolar (U) -- 0.8387 0.8502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 4 1 0.16 0.31 0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 5 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.20 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 7 1 0.16 0.31 -0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 8 1 -0.04 -0.14 0.06 0.05 0.18 0.03 0.08 0.29 -0.20 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 11 6 0.02 -0.01 0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 12 1 -0.16 -0.31 0.02 0.17 0.42 0.02 0.26 0.20 -0.11 13 1 0.04 0.14 -0.06 0.05 0.18 0.03 -0.08 -0.29 0.20 14 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 15 1 0.04 0.14 0.06 -0.05 -0.18 0.03 0.08 0.29 0.20 16 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 13 14 15 AU AG BU Frequencies -- 1019.1651 1087.1617 1097.1247 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4787 0.0000 38.3949 Raman Activ -- 0.0000 36.4222 0.0000 Depolar (P) -- 0.0000 0.1282 0.7500 Depolar (U) -- 0.0000 0.2273 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 -0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 3 6 -0.08 0.00 0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 4 1 0.23 0.01 0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 5 1 -0.10 -0.24 -0.29 0.01 0.02 -0.09 0.05 0.24 0.08 6 6 0.08 0.00 0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 7 1 -0.23 -0.01 0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 8 1 0.10 0.24 -0.29 0.01 0.02 0.09 0.05 0.24 -0.08 9 6 0.00 0.00 0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 -0.20 0.19 0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 0.01 0.02 0.03 0.12 0.02 -0.01 0.06 12 1 -0.23 -0.01 0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 13 1 0.10 0.24 -0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 14 6 -0.08 0.00 0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 15 1 -0.10 -0.24 -0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 16 1 0.23 0.01 0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 16 17 18 BG BU AU Frequencies -- 1107.4330 1135.3479 1137.3223 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2934 2.7765 Raman Activ -- 3.5595 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16 3 6 0.03 -0.01 -0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01 4 1 -0.10 0.26 -0.16 -0.09 0.31 -0.26 0.05 -0.24 0.12 5 1 -0.03 -0.23 0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18 6 6 -0.03 0.01 -0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01 7 1 0.10 -0.26 -0.16 -0.09 0.31 0.26 -0.05 0.24 0.12 8 1 0.03 0.23 0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18 9 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16 11 6 0.03 -0.01 0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01 12 1 -0.10 0.26 0.16 -0.09 0.31 0.26 -0.05 0.24 0.12 13 1 -0.03 -0.23 -0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18 14 6 -0.03 0.01 0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01 15 1 0.03 0.23 -0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18 16 1 0.10 -0.26 0.16 -0.09 0.31 -0.26 0.05 -0.24 0.12 19 20 21 AG AG BG Frequencies -- 1164.9379 1221.9855 1247.3713 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9842 12.6113 7.7122 Depolar (P) -- 0.6647 0.0863 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 2 1 0.05 0.19 0.00 -0.08 -0.28 0.00 0.00 0.00 0.01 3 6 0.02 0.03 0.06 -0.04 0.03 -0.03 0.02 0.07 -0.01 4 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 -0.09 -0.34 0.06 5 1 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 -0.05 -0.33 0.05 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 -0.02 -0.07 -0.01 7 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 0.09 0.34 0.06 8 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 0.05 0.33 0.05 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 10 1 -0.05 -0.19 0.00 0.08 0.28 0.00 0.00 0.00 -0.01 11 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 0.02 0.07 0.01 12 1 0.00 0.40 0.20 0.01 -0.04 -0.02 -0.09 -0.34 -0.06 13 1 0.01 0.16 0.01 0.12 0.43 -0.03 -0.05 -0.33 -0.05 14 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 -0.02 -0.07 0.01 15 1 0.01 0.16 -0.01 0.12 0.43 0.03 0.05 0.33 -0.05 16 1 0.00 0.40 -0.20 0.01 -0.04 0.02 0.09 0.34 -0.06 22 23 24 BU AU AG Frequencies -- 1267.1618 1367.8420 1391.5446 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2025 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8874 Depolar (P) -- 0.0000 0.2105 0.2108 Depolar (U) -- 0.0000 0.3478 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 5 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 8 1 0.07 0.40 0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 9 6 0.01 0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 12 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 13 1 0.07 0.40 0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 14 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 15 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 16 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 25 26 27 BG BU AU Frequencies -- 1411.8744 1414.4105 1575.2198 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1722 4.9091 Raman Activ -- 26.1122 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 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 4 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 5 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 8 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 12 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 13 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 14 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 15 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 16 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 28 29 30 BG AU BU Frequencies -- 1605.9585 1677.7117 1679.4526 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1984 11.5275 Raman Activ -- 18.3131 0.0000 0.0000 Depolar (P) -- 0.7500 0.7450 0.0000 Depolar (U) -- 0.8571 0.8539 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 4 1 0.29 -0.07 0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 5 1 -0.01 0.08 0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 7 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 8 1 0.01 -0.08 0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 9 6 0.00 0.00 0.10 0.00 0.00 0.09 -0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 11 6 -0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 12 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 13 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 14 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 15 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 16 1 -0.29 0.07 -0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 31 32 33 AG BG BU Frequencies -- 1680.6991 1731.9879 3299.1940 Red. masses -- 1.2185 2.5166 1.0604 Frc consts -- 2.0280 4.4480 6.8006 IR Inten -- 0.0000 0.0000 19.0104 Raman Activ -- 18.7545 3.3274 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 6 0.02 -0.02 0.00 0.00 0.00 -0.20 -0.02 0.01 0.00 2 1 0.03 -0.02 0.00 0.00 0.00 0.34 0.26 -0.11 0.00 3 6 -0.03 0.01 -0.06 0.03 -0.02 0.11 -0.01 0.00 -0.03 4 1 0.33 -0.06 0.15 -0.22 0.03 -0.02 -0.16 0.11 0.32 5 1 -0.05 0.07 0.32 0.06 -0.04 -0.32 0.25 -0.05 0.01 6 6 -0.03 0.01 0.06 -0.03 0.02 0.11 -0.01 0.00 0.03 7 1 0.33 -0.06 -0.15 0.22 -0.03 -0.02 -0.16 0.11 -0.32 8 1 -0.05 0.07 -0.32 -0.06 0.04 -0.32 0.25 -0.05 -0.01 9 6 -0.02 0.02 0.00 0.00 0.00 0.20 -0.02 0.01 0.00 10 1 -0.03 0.02 0.00 0.00 0.00 -0.34 0.26 -0.11 0.00 11 6 0.03 -0.01 -0.06 0.03 -0.02 -0.11 -0.01 0.00 0.03 12 1 -0.33 0.06 0.15 -0.22 0.03 0.02 -0.16 0.11 -0.32 13 1 0.05 -0.07 0.32 0.06 -0.04 0.32 0.25 -0.05 -0.01 14 6 0.03 -0.01 0.06 -0.03 0.02 -0.11 -0.01 0.00 -0.03 15 1 0.05 -0.07 -0.32 -0.06 0.04 0.32 0.25 -0.05 0.01 16 1 -0.33 0.06 -0.15 0.22 -0.03 0.02 -0.16 0.11 0.32 34 35 36 BG AG AU Frequencies -- 3299.6804 3303.9933 3306.0448 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8395 6.8073 IR Inten -- 0.0000 0.0000 42.1560 Raman Activ -- 48.6916 149.0391 0.0000 Depolar (P) -- 0.7500 0.2688 0.1553 Depolar (U) -- 0.8571 0.4237 0.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 4 1 0.17 -0.11 -0.32 0.15 -0.10 -0.29 -0.16 0.11 0.31 5 1 -0.32 0.06 -0.01 -0.23 0.04 -0.01 0.33 -0.06 0.02 6 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 7 1 -0.17 0.11 -0.32 0.15 -0.10 0.29 0.16 -0.11 0.31 8 1 0.32 -0.06 -0.01 -0.23 0.04 0.01 -0.33 0.06 0.02 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 -0.15 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 12 1 0.17 -0.11 0.32 -0.15 0.10 -0.29 0.16 -0.11 0.31 13 1 -0.32 0.06 0.01 0.23 -0.04 -0.01 -0.33 0.06 0.02 14 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 15 1 0.32 -0.06 0.01 0.23 -0.04 0.01 0.33 -0.06 0.02 16 1 -0.17 0.11 0.32 -0.15 0.10 0.29 -0.16 0.11 0.31 37 38 39 BU AG AU Frequencies -- 3316.8857 3319.4668 3372.4911 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4693 IR Inten -- 26.5693 0.0000 6.2413 Raman Activ -- 0.0000 320.0935 0.0000 Depolar (P) -- 0.7500 0.1414 0.7471 Depolar (U) -- 0.8571 0.2478 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.58 -0.24 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 -0.01 -0.02 4 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 -0.14 0.10 0.29 5 1 -0.21 0.04 -0.01 0.26 -0.05 0.01 -0.36 0.06 -0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 -0.02 7 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 0.14 -0.10 0.29 8 1 -0.21 0.04 0.01 0.26 -0.05 -0.01 0.36 -0.06 -0.03 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.58 -0.24 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.02 12 1 0.04 -0.02 0.07 0.06 -0.04 0.12 0.14 -0.10 0.29 13 1 -0.21 0.04 0.01 -0.26 0.05 0.01 0.36 -0.06 -0.03 14 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 -0.01 -0.02 15 1 -0.21 0.04 -0.01 -0.26 0.05 -0.01 -0.36 0.06 -0.03 16 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 -0.14 0.10 0.29 40 41 42 AG BG BU Frequencies -- 3378.1221 3378.4807 3382.9998 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0000 0.0000 43.2950 Raman Activ -- 124.8229 93.2132 0.0000 Depolar (P) -- 0.6436 0.7500 0.7500 Depolar (U) -- 0.7831 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 4 1 0.14 -0.10 -0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 5 1 0.35 -0.06 0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 6 6 -0.04 0.01 -0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 7 1 0.14 -0.10 0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 8 1 0.35 -0.06 -0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 12 1 -0.14 0.10 -0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 13 1 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 14 6 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 15 1 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 16 1 -0.14 0.10 0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12780 447.40460 730.16130 X 0.02257 0.00000 0.99975 Y 0.99975 0.00000 -0.02257 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59072 4.03380 2.47170 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.9 (Joules/Mol) 95.77219 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.78 603.15 607.20 715.19 (Kelvin) 759.81 827.03 1260.65 1261.31 1302.46 1308.79 1466.35 1564.18 1578.52 1593.35 1633.51 1636.35 1676.08 1758.16 1794.69 1823.16 1968.02 2002.12 2031.37 2035.02 2266.39 2310.61 2413.85 2416.35 2418.15 2491.94 4746.80 4747.50 4753.70 4756.66 4772.25 4775.97 4852.26 4860.36 4860.87 4867.38 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124771 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.494551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 71.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406718D-57 -57.390707 -132.146987 Total V=0 0.646716D+13 12.810714 29.497759 Vib (Bot) 0.216946D-69 -69.663647 -160.406476 Vib (Bot) 1 0.947999D+00 -0.023192 -0.053401 Vib (Bot) 2 0.451384D+00 -0.345454 -0.795437 Vib (Bot) 3 0.419111D+00 -0.377671 -0.869619 Vib (Bot) 4 0.415414D+00 -0.381518 -0.878479 Vib (Bot) 5 0.331492D+00 -0.479527 -1.104151 Vib (Bot) 6 0.303381D+00 -0.518011 -1.192765 Vib (Bot) 7 0.266475D+00 -0.574344 -1.322476 Vib (V=0) 0.344964D+01 0.537774 1.238269 Vib (V=0) 1 0.157178D+01 0.196391 0.452206 Vib (V=0) 2 0.117361D+01 0.069523 0.160082 Vib (V=0) 3 0.115242D+01 0.061611 0.141866 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108484D+01 0.035366 0.081434 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641421D+05 4.807143 11.068856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000488 0.000000549 0.000000000 2 1 0.000000098 -0.000000083 0.000000000 3 6 -0.000000093 0.000000755 0.000001253 4 1 0.000000316 0.000000157 -0.000000267 5 1 -0.000000186 -0.000000179 -0.000000054 6 6 -0.000000093 0.000000755 -0.000001253 7 1 0.000000316 0.000000157 0.000000267 8 1 -0.000000186 -0.000000179 0.000000054 9 6 0.000000488 -0.000000549 0.000000000 10 1 -0.000000098 0.000000083 0.000000000 11 6 0.000000093 -0.000000755 0.000001253 12 1 -0.000000316 -0.000000157 -0.000000267 13 1 0.000000186 0.000000179 -0.000000054 14 6 0.000000093 -0.000000755 -0.000001253 15 1 0.000000186 0.000000179 0.000000054 16 1 -0.000000316 -0.000000157 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000474 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000958 RMS 0.000000281 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 --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03079 0.04509 0.04662 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06414 Eigenvalues --- 0.06666 0.06715 0.06840 0.07156 0.08322 Eigenvalues --- 0.08363 0.08702 0.10411 0.12713 0.13931 Eigenvalues --- 0.16254 0.17256 0.18087 0.36654 0.38834 Eigenvalues --- 0.38929 0.39059 0.39133 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39822 0.39823 0.47162 Eigenvalues --- 0.51474 0.54401 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R11 R3 1 -0.55167 0.55167 -0.14748 -0.14748 0.14748 R12 D10 D42 D4 D35 1 0.14748 0.11265 0.11265 0.11265 0.11265 Angle between quadratic step and forces= 56.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.95D-12 for atom 16. 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 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 3.81804 0.00000 0.00000 0.00002 0.00002 3.81806 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81804 0.00000 0.00000 0.00002 0.00002 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R12 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R13 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A2 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A3 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A4 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A5 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A7 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A8 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A9 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A10 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A15 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A16 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A17 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A18 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A19 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A20 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A21 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A22 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A23 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A24 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A27 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A28 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A29 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31556 D2 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D3 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D4 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D5 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D6 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D7 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D8 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D9 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D10 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D11 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D12 1.19487 0.00000 0.00000 0.00000 0.00000 1.19487 D13 0.95950 0.00000 0.00000 0.00000 0.00000 0.95950 D14 3.10453 0.00000 0.00000 0.00000 0.00000 3.10453 D15 -1.15839 0.00000 0.00000 0.00000 0.00000 -1.15839 D16 3.10453 0.00000 0.00000 0.00000 0.00000 3.10453 D17 -1.03362 0.00000 0.00000 0.00000 0.00000 -1.03362 D18 0.98664 0.00000 0.00000 0.00000 0.00000 0.98664 D19 -1.15839 0.00000 0.00000 0.00000 0.00000 -1.15839 D20 0.98664 0.00000 0.00000 0.00000 0.00000 0.98664 D21 3.00690 0.00000 0.00000 0.00000 0.00000 3.00690 D22 -0.95950 0.00000 0.00000 0.00000 0.00000 -0.95950 D23 1.15839 0.00000 0.00000 0.00000 0.00000 1.15839 D24 -3.10453 0.00000 0.00000 0.00000 0.00000 -3.10453 D25 -3.10453 0.00000 0.00000 0.00000 0.00000 -3.10453 D26 -0.98664 0.00000 0.00000 0.00000 0.00000 -0.98664 D27 1.03362 0.00000 0.00000 0.00000 0.00000 1.03362 D28 1.15839 0.00000 0.00000 0.00000 0.00000 1.15839 D29 -3.00690 0.00000 0.00000 0.00000 0.00000 -3.00690 D30 -0.98664 0.00000 0.00000 0.00000 0.00000 -0.98664 D31 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D32 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31556 D33 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D34 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D35 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D36 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D37 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D38 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D39 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D40 1.19487 0.00000 0.00000 0.00000 0.00000 1.19487 D41 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D42 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.967269D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1914 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.501 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0076 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8741 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8504 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8187 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5702 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4383 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0076 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8741 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8504 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8187 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5702 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4383 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1914 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.501 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8504 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5702 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4383 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0076 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8741 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8187 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8504 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4383 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5702 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8741 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0076 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8187 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0806 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4979 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2287 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7704 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8122 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4612 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0806 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4979 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2287 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7704 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8122 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4612 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9754 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8767 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.3711 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.8767 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.222 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.5302 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.3711 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.5302 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2824 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9754 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3711 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8767 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.8767 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -56.5302 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 59.222 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 66.3711 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -172.2824 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -56.5302 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2287 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0806 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4979 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4612 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7704 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8122 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2287 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4979 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0806 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4612 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8122 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-MACTEACH02\Freq\RHF\3-21G\C6H10\YF1411\09-Feb-2014\0\\#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Card Required\\0,1\C,-0.26530402,1.41484411,0.\H,-1.2638051,1.81540514,0.\ C,0.26530402,0.97475108,1.20616709\H,-0.18715001,1.3024591,2.12576116\ H,1.3246001,0.81127606,1.2780051\C,0.26530402,0.97475108,-1.20616709\H ,-0.18715001,1.3024591,-2.12576116\H,1.3246001,0.81127606,-1.2780051\C ,0.26530402,-1.41484411,0.\H,1.2638051,-1.81540514,0.\C,-0.26530402,-0 .97475108,1.20616709\H,0.18715001,-1.3024591,2.12576116\H,-1.3246001,- 0.81127606,1.2780051\C,-0.26530402,-0.97475108,-1.20616709\H,-1.324600 1,-0.81127606,-1.2780051\H,0.18715001,-1.3024591,-2.12576116\\Version= EM64M-G09RevD.01\State=1-AG\HF=-231.6193225\RMSD=7.513e-10\RMSF=4.736e 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 9 14:42:58 2014.