Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/31180/Gau-14711.inp -scrdir=/home/scan-user-1/run/31180/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 14712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 8-Nov-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4732434.cx1/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 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 -1.20644 1.07027 0.17841 C 0. 1.38992 -0.41409 C 1.20644 1.07027 0.17841 C 1.20644 -1.07027 0.17841 C 0. -1.38992 -0.41409 C -1.20644 -1.07027 0.17841 H -1.2809 1.09591 1.24978 H -2.12405 1.27622 -0.34015 H 0. 1.56781 -1.47569 H 1.2809 1.09591 1.24978 H 2.12405 1.27622 -0.34015 H 1.2809 -1.09591 1.24978 H 2.12405 -1.27622 -0.34015 H 0. -1.56781 -1.47569 H -1.2809 -1.09591 1.24978 H -2.12405 -1.27622 -0.34015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1405 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1405 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8625 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6486 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3679 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0563 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6935 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6751 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4644 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4644 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3774 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8625 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6486 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3679 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0563 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6935 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3774 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 91.3679 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0563 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.8625 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6486 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6935 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6751 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4644 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4644 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3774 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3679 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0563 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8625 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6486 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6935 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7748 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 93.8899 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.3797 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -166.9557 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -176.0092 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -17.3445 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 120.1319 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -124.3719 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -120.1319 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 115.4963 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.3719 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -115.4963 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7748 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -34.3797 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 176.0092 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -93.8899 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 166.9557 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 17.3445 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -120.1319 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 124.3719 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 120.1319 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) -115.4963 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -124.3719 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 115.4963 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7748 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 93.8899 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 34.3797 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -166.9557 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -176.0092 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -17.3445 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7748 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -34.3797 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 176.0092 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -93.8899 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 166.9557 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 17.3445 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206444 1.070270 0.178413 2 6 0 0.000000 1.389915 -0.414086 3 6 0 1.206444 1.070270 0.178413 4 6 0 1.206444 -1.070270 0.178413 5 6 0 0.000000 -1.389915 -0.414086 6 6 0 -1.206444 -1.070270 0.178413 7 1 0 -1.280905 1.095914 1.249775 8 1 0 -2.124049 1.276222 -0.340150 9 1 0 0.000000 1.567806 -1.475686 10 1 0 1.280905 1.095914 1.249775 11 1 0 2.124049 1.276222 -0.340150 12 1 0 1.280905 -1.095914 1.249775 13 1 0 2.124049 -1.276222 -0.340150 14 1 0 0.000000 -1.567806 -1.475686 15 1 0 -1.280905 -1.095914 1.249775 16 1 0 -2.124049 -1.276222 -0.340150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412889 1.381570 0.000000 4 C 3.225515 2.803404 2.140540 0.000000 5 C 2.803404 2.779830 2.803404 1.381570 0.000000 6 C 2.140540 2.803404 3.225515 2.412889 1.381570 7 H 1.074253 2.120280 2.708391 3.468008 3.253997 8 H 1.073928 2.128374 3.376908 4.106959 3.409594 9 H 2.106915 1.076402 2.106915 3.339311 3.142468 10 H 2.708391 2.120280 1.074253 2.417792 3.253997 11 H 3.376908 2.128374 1.073928 2.572339 3.409594 12 H 3.468008 3.253997 2.417792 1.074253 2.120280 13 H 4.106959 3.409594 2.572339 1.073928 2.128374 14 H 3.339311 3.142468 3.339311 2.106915 1.076402 15 H 2.417792 3.253997 3.468008 2.708391 2.120280 16 H 2.572339 3.409594 4.106959 3.376908 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.417792 0.000000 8 H 2.572339 1.808664 0.000000 9 H 3.339311 3.048203 2.426117 0.000000 10 H 3.468008 2.561810 3.762191 3.048203 0.000000 11 H 4.106959 3.762191 4.248097 2.426117 1.808664 12 H 2.708391 3.371496 4.443940 4.020480 2.191829 13 H 3.376908 4.443940 4.955935 3.726864 2.977547 14 H 2.106915 4.020480 3.726864 3.135611 4.020480 15 H 1.074253 2.191829 2.977547 4.020480 3.371496 16 H 1.073928 2.977547 2.552443 3.726864 4.443940 11 12 13 14 15 11 H 0.000000 12 H 2.977547 0.000000 13 H 2.552443 1.808664 0.000000 14 H 3.726864 3.048203 2.426117 0.000000 15 H 4.443940 2.561810 3.762191 3.048203 0.000000 16 H 4.955935 3.762191 4.248097 2.426117 1.808664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206444 1.070270 0.178413 2 6 0 0.000000 1.389915 -0.414086 3 6 0 1.206444 1.070270 0.178413 4 6 0 1.206444 -1.070270 0.178413 5 6 0 0.000000 -1.389915 -0.414086 6 6 0 -1.206444 -1.070270 0.178413 7 1 0 -1.280905 1.095914 1.249775 8 1 0 -2.124049 1.276222 -0.340150 9 1 0 0.000000 1.567806 -1.475686 10 1 0 1.280905 1.095914 1.249775 11 1 0 2.124049 1.276222 -0.340150 12 1 0 1.280905 -1.095914 1.249775 13 1 0 2.124049 -1.276222 -0.340150 14 1 0 0.000000 -1.567806 -1.475686 15 1 0 -1.280905 -1.095914 1.249775 16 1 0 -2.124049 -1.276222 -0.340150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343346 3.7574722 2.3796428 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8096975567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=19757897. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540487596 A.U. after 12 cycles Convg = 0.2961D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.11D-10 5.56D-07 XBig12= 1.55D-01 2.42D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-10 5.56D-07 XBig12= 5.59D-02 1.20D-01. 15 vectors produced by pass 2 Test12= 1.11D-10 5.56D-07 XBig12= 8.19D-04 4.48D-03. 15 vectors produced by pass 3 Test12= 1.11D-10 5.56D-07 XBig12= 1.77D-05 1.08D-03. 14 vectors produced by pass 4 Test12= 1.11D-10 5.56D-07 XBig12= 1.64D-07 7.10D-05. 7 vectors produced by pass 5 Test12= 1.11D-10 5.56D-07 XBig12= 1.08D-09 6.01D-06. Inverted reduced A of dimension 81 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17906 -10.17906 -10.17906 -10.17905 -10.16598 Alpha occ. eigenvalues -- -10.16596 -0.80352 -0.75957 -0.69094 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52636 -0.48255 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38161 -0.37376 -0.35303 -0.34424 Alpha occ. eigenvalues -- -0.33466 -0.23452 -0.20694 Alpha virt. eigenvalues -- 0.00100 0.02209 0.09752 0.11802 0.13194 Alpha virt. eigenvalues -- 0.14513 0.14691 0.17900 0.18952 0.19802 Alpha virt. eigenvalues -- 0.20296 0.23935 0.24202 0.26941 0.33065 Alpha virt. eigenvalues -- 0.36948 0.41454 0.48177 0.50547 0.54229 Alpha virt. eigenvalues -- 0.55703 0.55979 0.57932 0.61234 0.62061 Alpha virt. eigenvalues -- 0.64044 0.64988 0.67842 0.72197 0.74154 Alpha virt. eigenvalues -- 0.78745 0.80553 0.84666 0.86283 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89229 0.90485 0.91762 0.93641 Alpha virt. eigenvalues -- 0.95248 0.96987 0.99365 1.02568 1.13128 Alpha virt. eigenvalues -- 1.15334 1.22140 1.24560 1.29293 1.42459 Alpha virt. eigenvalues -- 1.52164 1.55492 1.56335 1.63350 1.66357 Alpha virt. eigenvalues -- 1.73477 1.77635 1.82335 1.86827 1.91875 Alpha virt. eigenvalues -- 1.97186 2.03250 2.05904 2.07505 2.10030 Alpha virt. eigenvalues -- 2.10177 2.17860 2.19785 2.27051 2.27178 Alpha virt. eigenvalues -- 2.32414 2.33677 2.38851 2.52113 2.53134 Alpha virt. eigenvalues -- 2.59508 2.60975 2.77412 2.82966 2.87282 Alpha virt. eigenvalues -- 2.92552 4.14213 4.27743 4.31833 4.40354 Alpha virt. eigenvalues -- 4.43179 4.54716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096549 0.575848 -0.041900 -0.025118 -0.029031 0.108765 2 C 0.575848 4.717908 0.575848 -0.029031 -0.050017 -0.029031 3 C -0.041900 0.575848 5.096549 0.108765 -0.029031 -0.025118 4 C -0.025118 -0.029031 0.108765 5.096549 0.575848 -0.041900 5 C -0.029031 -0.050017 -0.029031 0.575848 4.717908 0.575848 6 C 0.108765 -0.029031 -0.025118 -0.041900 0.575848 5.096549 7 H 0.372695 -0.035268 -0.009739 0.001409 -0.001677 -0.014683 8 H 0.366580 -0.025941 0.005717 0.000256 0.000407 -0.008848 9 H -0.056195 0.380588 -0.056195 0.000435 -0.001398 0.000435 10 H -0.009739 -0.035268 0.372695 -0.014683 -0.001677 0.001409 11 H 0.005717 -0.025941 0.366580 -0.008848 0.000407 0.000256 12 H 0.001409 -0.001677 -0.014683 0.372695 -0.035268 -0.009739 13 H 0.000256 0.000407 -0.008848 0.366580 -0.025941 0.005717 14 H 0.000435 -0.001398 0.000435 -0.056195 0.380588 -0.056195 15 H -0.014683 -0.001677 0.001409 -0.009739 -0.035268 0.372695 16 H -0.008848 0.000407 0.000256 0.005717 -0.025941 0.366580 7 8 9 10 11 12 1 C 0.372695 0.366580 -0.056195 -0.009739 0.005717 0.001409 2 C -0.035268 -0.025941 0.380588 -0.035268 -0.025941 -0.001677 3 C -0.009739 0.005717 -0.056195 0.372695 0.366580 -0.014683 4 C 0.001409 0.000256 0.000435 -0.014683 -0.008848 0.372695 5 C -0.001677 0.000407 -0.001398 -0.001677 0.000407 -0.035268 6 C -0.014683 -0.008848 0.000435 0.001409 0.000256 -0.009739 7 H 0.574864 -0.042044 0.006181 0.005325 -0.000053 -0.000226 8 H -0.042044 0.567281 -0.007515 -0.000053 -0.000240 -0.000011 9 H 0.006181 -0.007515 0.619622 0.006181 -0.007515 -0.000072 10 H 0.005325 -0.000053 0.006181 0.574864 -0.042044 -0.005134 11 H -0.000053 -0.000240 -0.007515 -0.042044 0.567281 0.001113 12 H -0.000226 -0.000011 -0.000072 -0.005134 0.001113 0.574864 13 H -0.000011 -0.000002 0.000077 0.001113 -0.002163 -0.042044 14 H -0.000072 0.000077 -0.000456 -0.000072 0.000077 0.006181 15 H -0.005134 0.001113 -0.000072 -0.000226 -0.000011 0.005325 16 H 0.001113 -0.002163 0.000077 -0.000011 -0.000002 -0.000053 13 14 15 16 1 C 0.000256 0.000435 -0.014683 -0.008848 2 C 0.000407 -0.001398 -0.001677 0.000407 3 C -0.008848 0.000435 0.001409 0.000256 4 C 0.366580 -0.056195 -0.009739 0.005717 5 C -0.025941 0.380588 -0.035268 -0.025941 6 C 0.005717 -0.056195 0.372695 0.366580 7 H -0.000011 -0.000072 -0.005134 0.001113 8 H -0.000002 0.000077 0.001113 -0.002163 9 H 0.000077 -0.000456 -0.000072 0.000077 10 H 0.001113 -0.000072 -0.000226 -0.000011 11 H -0.002163 0.000077 -0.000011 -0.000002 12 H -0.042044 0.006181 0.005325 -0.000053 13 H 0.567281 -0.007515 -0.000053 -0.000240 14 H -0.007515 0.619622 0.006181 -0.007515 15 H -0.000053 0.006181 0.574864 -0.042044 16 H -0.000240 -0.007515 -0.042044 0.567281 Mulliken atomic charges: 1 1 C -0.342738 2 C -0.015756 3 C -0.342738 4 C -0.342738 5 C -0.015756 6 C -0.342738 7 H 0.147320 8 H 0.145385 9 H 0.115821 10 H 0.147320 11 H 0.145385 12 H 0.147320 13 H 0.145385 14 H 0.115821 15 H 0.147320 16 H 0.145385 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050032 2 C 0.100065 3 C -0.050032 4 C -0.050032 5 C 0.100065 6 C -0.050032 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861162 2 C -0.425729 3 C -0.861162 4 C -0.861162 5 C -0.425729 6 C -0.861162 7 H 0.377700 8 H 0.496179 9 H 0.400295 10 H 0.377700 11 H 0.496179 12 H 0.377700 13 H 0.496179 14 H 0.400295 15 H 0.377700 16 H 0.496179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012717 2 C -0.025434 3 C 0.012717 4 C 0.012717 5 C -0.025434 6 C 0.012717 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.6560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0564 Tot= 0.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5360 YY= -42.6480 ZZ= -35.4723 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3494 YY= -4.7626 ZZ= 2.4131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1655 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5947 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1742 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9925 YYYY= -413.4840 ZZZZ= -93.7954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8947 XXZZ= -68.7307 YYZZ= -75.5476 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288096975567D+02 E-N=-1.000037877896D+03 KE= 2.325234996973D+02 Symmetry A1 KE= 7.476241031173D+01 Symmetry A2 KE= 3.991002247991D+01 Symmetry B1 KE= 4.140451348689D+01 Symmetry B2 KE= 7.644655341876D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.459 0.000 117.777 0.000 0.000 79.729 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 -0.001981639 -0.002450392 -0.001231466 2 6 0.000000000 0.009507874 0.002403016 3 6 0.001981639 -0.002450392 -0.001231466 4 6 0.001981639 0.002450392 -0.001231466 5 6 0.000000000 -0.009507874 0.002403016 6 6 -0.001981639 0.002450392 -0.001231466 7 1 -0.001030791 0.000762317 0.008924924 8 1 -0.008251838 0.002881269 -0.003796139 9 1 0.000000000 0.001009465 -0.010197654 10 1 0.001030791 0.000762317 0.008924924 11 1 0.008251838 0.002881269 -0.003796139 12 1 0.001030791 -0.000762317 0.008924924 13 1 0.008251838 -0.002881269 -0.003796139 14 1 0.000000000 -0.001009465 -0.010197654 15 1 -0.001030791 -0.000762317 0.008924924 16 1 -0.008251838 -0.002881269 -0.003796139 ------------------------------------------------------------------- Cartesian Forces: Max 0.010197654 RMS 0.004866070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012724492 RMS 0.004325849 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00942 0.01300 Eigenvalues --- 0.01492 0.02538 0.02667 0.03226 0.03330 Eigenvalues --- 0.03972 0.04141 0.04421 0.05092 0.05418 Eigenvalues --- 0.05566 0.05580 0.05661 0.05897 0.06182 Eigenvalues --- 0.07159 0.07246 0.08418 0.11014 0.11043 Eigenvalues --- 0.12231 0.13659 0.18808 0.37748 0.37998 Eigenvalues --- 0.38202 0.38325 0.38582 0.38815 0.38871 Eigenvalues --- 0.38878 0.38886 0.39098 0.40918 0.46134 Eigenvalues --- 0.46404 0.54962 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D20 D34 1 0.56584 -0.56584 0.12128 -0.12128 0.12128 D4 D38 D17 D33 D3 1 -0.12128 0.11913 -0.11913 0.11913 -0.11913 RFO step: Lambda0=0.000000000D+00 Lambda=-4.85153885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02850654 RMS(Int)= 0.00011297 Iteration 2 RMS(Cart)= 0.00010452 RMS(Int)= 0.00003480 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003480 ClnCor: largest displacement from symmetrization is 1.87D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.01272 0.00000 0.02209 0.02209 2.63288 R2 4.04504 0.00645 0.00000 0.08957 0.08957 4.13461 R3 2.03004 0.00899 0.00000 0.02283 0.02283 2.05288 R4 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R5 2.61079 0.01272 0.00000 0.02209 0.02209 2.63288 R6 2.03410 0.01022 0.00000 0.02636 0.02636 2.06047 R7 4.04504 0.00645 0.00000 0.08957 0.08957 4.13461 R8 2.03004 0.00899 0.00000 0.02283 0.02283 2.05288 R9 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R10 2.61079 0.01272 0.00000 0.02209 0.02209 2.63288 R11 2.03004 0.00899 0.00000 0.02283 0.02283 2.05288 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61079 0.01272 0.00000 0.02209 0.02209 2.63288 R14 2.03410 0.01022 0.00000 0.02636 0.02636 2.06047 R15 2.03004 0.00899 0.00000 0.02283 0.02283 2.05288 R16 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 A1 1.80428 0.00057 0.00000 0.00483 0.00476 1.80903 A2 2.07454 -0.00010 0.00000 -0.00011 -0.00010 2.07444 A3 2.08826 -0.00013 0.00000 -0.00013 -0.00022 2.08804 A4 1.59467 -0.00045 0.00000 -0.00919 -0.00916 1.58551 A5 1.76377 0.00091 0.00000 0.01472 0.01472 1.77848 A6 2.00178 -0.00033 0.00000 -0.00556 -0.00552 1.99626 A7 2.12363 0.00039 0.00000 0.00738 0.00735 2.13098 A8 2.05014 -0.00035 0.00000 -0.00515 -0.00515 2.04499 A9 2.05014 -0.00035 0.00000 -0.00515 -0.00515 2.04499 A10 1.80428 0.00057 0.00000 0.00483 0.00476 1.80903 A11 2.07454 -0.00010 0.00000 -0.00011 -0.00010 2.07444 A12 2.08826 -0.00013 0.00000 -0.00013 -0.00022 2.08804 A13 1.59467 -0.00045 0.00000 -0.00919 -0.00916 1.58551 A14 1.76377 0.00091 0.00000 0.01472 0.01472 1.77848 A15 2.00178 -0.00033 0.00000 -0.00556 -0.00552 1.99626 A16 1.80428 0.00057 0.00000 0.00483 0.00476 1.80903 A17 1.59467 -0.00045 0.00000 -0.00919 -0.00916 1.58551 A18 1.76377 0.00091 0.00000 0.01472 0.01472 1.77848 A19 2.07454 -0.00010 0.00000 -0.00011 -0.00010 2.07444 A20 2.08826 -0.00013 0.00000 -0.00013 -0.00022 2.08804 A21 2.00178 -0.00033 0.00000 -0.00556 -0.00552 1.99626 A22 2.12363 0.00039 0.00000 0.00738 0.00735 2.13098 A23 2.05014 -0.00035 0.00000 -0.00515 -0.00515 2.04499 A24 2.05014 -0.00035 0.00000 -0.00515 -0.00515 2.04499 A25 1.80428 0.00057 0.00000 0.00483 0.00476 1.80903 A26 1.59467 -0.00045 0.00000 -0.00919 -0.00916 1.58551 A27 1.76377 0.00091 0.00000 0.01472 0.01472 1.77848 A28 2.07454 -0.00010 0.00000 -0.00011 -0.00010 2.07444 A29 2.08826 -0.00013 0.00000 -0.00013 -0.00022 2.08804 A30 2.00178 -0.00033 0.00000 -0.00556 -0.00552 1.99626 D1 -1.13053 0.00142 0.00000 0.01419 0.01420 -1.11633 D2 1.63869 0.00037 0.00000 0.00415 0.00415 1.64284 D3 0.60004 0.00119 0.00000 0.00612 0.00611 0.60615 D4 -2.91393 0.00015 0.00000 -0.00392 -0.00394 -2.91786 D5 -3.07194 -0.00006 0.00000 -0.00747 -0.00745 -3.07939 D6 -0.30272 -0.00110 0.00000 -0.01751 -0.01750 -0.32022 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09670 -0.00014 0.00000 -0.00197 -0.00199 2.09471 D9 -2.17070 -0.00047 0.00000 -0.00800 -0.00807 -2.17877 D10 -2.09670 0.00014 0.00000 0.00197 0.00199 -2.09471 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01579 -0.00033 0.00000 -0.00603 -0.00609 2.00970 D13 2.17070 0.00047 0.00000 0.00800 0.00807 2.17877 D14 -2.01579 0.00033 0.00000 0.00603 0.00609 -2.00970 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13053 -0.00142 0.00000 -0.01419 -0.01420 1.11633 D17 -0.60004 -0.00119 0.00000 -0.00612 -0.00611 -0.60615 D18 3.07194 0.00006 0.00000 0.00747 0.00745 3.07939 D19 -1.63869 -0.00037 0.00000 -0.00415 -0.00415 -1.64284 D20 2.91393 -0.00015 0.00000 0.00392 0.00394 2.91786 D21 0.30272 0.00110 0.00000 0.01751 0.01750 0.32022 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09670 0.00014 0.00000 0.00197 0.00199 -2.09471 D24 2.17070 0.00047 0.00000 0.00800 0.00807 2.17877 D25 2.09670 -0.00014 0.00000 -0.00197 -0.00199 2.09471 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.01579 0.00033 0.00000 0.00603 0.00609 -2.00970 D28 -2.17070 -0.00047 0.00000 -0.00800 -0.00807 -2.17877 D29 2.01579 -0.00033 0.00000 -0.00603 -0.00609 2.00970 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -1.13053 0.00142 0.00000 0.01419 0.01420 -1.11633 D32 1.63869 0.00037 0.00000 0.00415 0.00415 1.64284 D33 0.60004 0.00119 0.00000 0.00612 0.00611 0.60615 D34 -2.91393 0.00015 0.00000 -0.00392 -0.00394 -2.91786 D35 -3.07194 -0.00006 0.00000 -0.00747 -0.00745 -3.07939 D36 -0.30272 -0.00110 0.00000 -0.01751 -0.01750 -0.32022 D37 1.13053 -0.00142 0.00000 -0.01419 -0.01420 1.11633 D38 -0.60004 -0.00119 0.00000 -0.00612 -0.00611 -0.60615 D39 3.07194 0.00006 0.00000 0.00747 0.00745 3.07939 D40 -1.63869 -0.00037 0.00000 -0.00415 -0.00415 -1.64284 D41 2.91393 -0.00015 0.00000 0.00392 0.00394 2.91786 D42 0.30272 0.00110 0.00000 0.01751 0.01750 0.32022 Item Value Threshold Converged? Maximum Force 0.012724 0.000450 NO RMS Force 0.004326 0.000300 NO Maximum Displacement 0.078937 0.001800 NO RMS Displacement 0.028513 0.001200 NO Predicted change in Energy=-2.494433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219139 1.093970 0.176909 2 6 0 0.000000 1.422766 -0.411958 3 6 0 1.219139 1.093970 0.176909 4 6 0 1.219139 -1.093970 0.176909 5 6 0 0.000000 -1.422766 -0.411958 6 6 0 -1.219139 -1.093970 0.176909 7 1 0 -1.299384 1.109950 1.260160 8 1 0 -2.145483 1.317993 -0.344719 9 1 0 0.000000 1.608114 -1.486440 10 1 0 1.299384 1.109950 1.260160 11 1 0 2.145483 1.317993 -0.344719 12 1 0 1.299384 -1.109950 1.260160 13 1 0 2.145483 -1.317993 -0.344719 14 1 0 0.000000 -1.608114 -1.486440 15 1 0 -1.299384 -1.109950 1.260160 16 1 0 -2.145483 -1.317993 -0.344719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.438278 1.393260 0.000000 4 C 3.276016 2.857800 2.187939 0.000000 5 C 2.857800 2.845532 2.857800 1.393260 0.000000 6 C 2.187939 2.857800 3.276016 2.438278 1.393260 7 H 1.086336 2.140615 2.741650 3.517620 3.301367 8 H 1.086460 2.149091 3.412179 4.172570 3.481289 9 H 2.125412 1.090351 2.125412 3.399160 3.215703 10 H 2.741650 2.140615 1.086336 2.457058 3.301367 11 H 3.412179 2.149091 1.086460 2.635863 3.481289 12 H 3.517620 3.301367 2.457058 1.086336 2.140615 13 H 4.172570 3.481289 2.635863 1.086460 2.149091 14 H 3.399160 3.215703 3.399160 2.125412 1.090351 15 H 2.457058 3.301367 3.517620 2.741650 2.140615 16 H 2.635863 3.481289 4.172570 3.412179 2.149091 6 7 8 9 10 6 C 0.000000 7 H 2.457058 0.000000 8 H 2.635863 1.826144 0.000000 9 H 3.399160 3.079022 2.447610 0.000000 10 H 3.517620 2.598768 3.806051 3.079022 0.000000 11 H 4.172570 3.806051 4.290965 2.447610 1.826144 12 H 2.741650 3.417828 4.509728 4.076773 2.219900 13 H 3.412179 4.509728 5.035951 3.803777 3.030912 14 H 2.125412 4.076773 3.803777 3.216227 4.076773 15 H 1.086336 2.219900 3.030912 4.076773 3.417828 16 H 1.086460 3.030912 2.635986 3.803777 4.509728 11 12 13 14 15 11 H 0.000000 12 H 3.030912 0.000000 13 H 2.635986 1.826144 0.000000 14 H 3.803777 3.079022 2.447610 0.000000 15 H 4.509728 2.598768 3.806051 3.079022 0.000000 16 H 5.035951 3.806051 4.290965 2.447610 1.826144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219139 1.093970 0.177100 2 6 0 0.000000 1.422766 -0.411767 3 6 0 1.219139 1.093970 0.177100 4 6 0 1.219139 -1.093970 0.177100 5 6 0 0.000000 -1.422766 -0.411767 6 6 0 -1.219139 -1.093970 0.177100 7 1 0 -1.299384 1.109950 1.260351 8 1 0 -2.145483 1.317993 -0.344528 9 1 0 0.000000 1.608114 -1.486249 10 1 0 1.299384 1.109950 1.260351 11 1 0 2.145483 1.317993 -0.344528 12 1 0 1.299384 -1.109950 1.260351 13 1 0 2.145483 -1.317993 -0.344528 14 1 0 0.000000 -1.608114 -1.486249 15 1 0 -1.299384 -1.109950 1.260351 16 1 0 -2.145483 -1.317993 -0.344528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484079 3.6069455 2.2980713 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6742534121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059701 A.U. after 11 cycles Convg = 0.5441D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015998 0.000309016 -0.000243386 2 6 0.000000000 0.000830936 0.000432669 3 6 0.000015998 0.000309016 -0.000243386 4 6 0.000015998 -0.000309016 -0.000243386 5 6 0.000000000 -0.000830936 0.000432669 6 6 -0.000015998 -0.000309016 -0.000243386 7 1 -0.000058794 0.000023073 0.000398685 8 1 -0.000381092 0.000251307 -0.000109400 9 1 0.000000000 -0.000034721 -0.000524465 10 1 0.000058794 0.000023073 0.000398685 11 1 0.000381092 0.000251307 -0.000109400 12 1 0.000058794 -0.000023073 0.000398685 13 1 0.000381092 -0.000251307 -0.000109400 14 1 0.000000000 0.000034721 -0.000524465 15 1 -0.000058794 -0.000023073 0.000398685 16 1 -0.000381092 -0.000251307 -0.000109400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830936 RMS 0.000304855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000981503 RMS 0.000246639 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00934 0.01300 Eigenvalues --- 0.01495 0.02538 0.02666 0.03229 0.03330 Eigenvalues --- 0.03972 0.04141 0.04420 0.05092 0.05417 Eigenvalues --- 0.05562 0.05566 0.05661 0.05892 0.06182 Eigenvalues --- 0.07064 0.07246 0.08243 0.11014 0.11043 Eigenvalues --- 0.12230 0.13657 0.18767 0.37747 0.37864 Eigenvalues --- 0.38202 0.38325 0.38582 0.38815 0.38820 Eigenvalues --- 0.38878 0.38886 0.38895 0.40917 0.46130 Eigenvalues --- 0.46401 0.54684 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D20 D34 1 -0.56693 0.56693 0.12132 -0.12132 0.12132 D4 D38 D17 D33 D3 1 -0.12132 0.11921 -0.11921 0.11921 -0.11921 RFO step: Lambda0=0.000000000D+00 Lambda=-5.61538157D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518423 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 ClnCor: largest displacement from symmetrization is 1.43D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00051 0.00000 0.00016 0.00016 2.63304 R2 4.13461 0.00098 0.00000 0.02855 0.02855 4.16316 R3 2.05288 0.00040 0.00000 0.00103 0.00103 2.05390 R4 2.05311 0.00043 0.00000 0.00106 0.00106 2.05417 R5 2.63288 0.00051 0.00000 0.00016 0.00016 2.63304 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06196 R7 4.13461 0.00098 0.00000 0.02855 0.02855 4.16316 R8 2.05288 0.00040 0.00000 0.00103 0.00103 2.05390 R9 2.05311 0.00043 0.00000 0.00106 0.00106 2.05417 R10 2.63288 0.00051 0.00000 0.00016 0.00016 2.63304 R11 2.05288 0.00040 0.00000 0.00103 0.00103 2.05390 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05417 R13 2.63288 0.00051 0.00000 0.00016 0.00016 2.63304 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06196 R15 2.05288 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05417 A1 1.80903 0.00009 0.00000 -0.00216 -0.00216 1.80687 A2 2.07444 -0.00001 0.00000 0.00120 0.00119 2.07563 A3 2.08804 -0.00003 0.00000 0.00133 0.00133 2.08937 A4 1.58551 -0.00009 0.00000 -0.00479 -0.00479 1.58072 A5 1.77848 0.00013 0.00000 0.00085 0.00085 1.77933 A6 1.99626 -0.00003 0.00000 0.00057 0.00056 1.99682 A7 2.13098 0.00000 0.00000 0.00265 0.00265 2.13363 A8 2.04499 -0.00002 0.00000 -0.00048 -0.00049 2.04450 A9 2.04499 -0.00002 0.00000 -0.00048 -0.00049 2.04450 A10 1.80903 0.00009 0.00000 -0.00217 -0.00216 1.80687 A11 2.07444 -0.00001 0.00000 0.00120 0.00119 2.07563 A12 2.08804 -0.00003 0.00000 0.00133 0.00133 2.08937 A13 1.58551 -0.00009 0.00000 -0.00479 -0.00479 1.58072 A14 1.77848 0.00013 0.00000 0.00085 0.00085 1.77933 A15 1.99626 -0.00003 0.00000 0.00057 0.00056 1.99682 A16 1.80903 0.00009 0.00000 -0.00216 -0.00216 1.80687 A17 1.58551 -0.00009 0.00000 -0.00479 -0.00479 1.58072 A18 1.77848 0.00013 0.00000 0.00085 0.00085 1.77933 A19 2.07444 -0.00001 0.00000 0.00120 0.00119 2.07563 A20 2.08804 -0.00003 0.00000 0.00133 0.00133 2.08937 A21 1.99626 -0.00003 0.00000 0.00057 0.00056 1.99682 A22 2.13098 0.00000 0.00000 0.00265 0.00265 2.13363 A23 2.04499 -0.00002 0.00000 -0.00048 -0.00049 2.04450 A24 2.04499 -0.00002 0.00000 -0.00048 -0.00049 2.04450 A25 1.80903 0.00009 0.00000 -0.00217 -0.00216 1.80687 A26 1.58551 -0.00009 0.00000 -0.00479 -0.00479 1.58072 A27 1.77848 0.00013 0.00000 0.00085 0.00085 1.77933 A28 2.07444 -0.00001 0.00000 0.00120 0.00119 2.07563 A29 2.08804 -0.00003 0.00000 0.00133 0.00133 2.08937 A30 1.99626 -0.00003 0.00000 0.00057 0.00056 1.99682 D1 -1.11633 0.00018 0.00000 -0.00309 -0.00309 -1.11942 D2 1.64284 0.00006 0.00000 0.00174 0.00174 1.64458 D3 0.60615 0.00012 0.00000 -0.00967 -0.00967 0.59648 D4 -2.91786 -0.00001 0.00000 -0.00484 -0.00485 -2.92271 D5 -3.07939 -0.00003 0.00000 -0.00326 -0.00326 -3.08265 D6 -0.32022 -0.00016 0.00000 0.00156 0.00156 -0.31866 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09471 -0.00003 0.00000 -0.00047 -0.00047 2.09424 D9 -2.17877 -0.00006 0.00000 -0.00094 -0.00093 -2.17971 D10 -2.09471 0.00003 0.00000 0.00047 0.00047 -2.09424 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00970 -0.00004 0.00000 -0.00047 -0.00047 2.00923 D13 2.17877 0.00006 0.00000 0.00094 0.00093 2.17971 D14 -2.00970 0.00004 0.00000 0.00047 0.00047 -2.00923 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.11633 -0.00018 0.00000 0.00309 0.00309 1.11942 D17 -0.60615 -0.00012 0.00000 0.00967 0.00967 -0.59648 D18 3.07939 0.00003 0.00000 0.00326 0.00326 3.08265 D19 -1.64284 -0.00006 0.00000 -0.00174 -0.00174 -1.64458 D20 2.91786 0.00001 0.00000 0.00484 0.00485 2.92271 D21 0.32022 0.00016 0.00000 -0.00156 -0.00156 0.31866 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09471 0.00003 0.00000 0.00047 0.00047 -2.09424 D24 2.17877 0.00006 0.00000 0.00094 0.00093 2.17971 D25 2.09471 -0.00003 0.00000 -0.00047 -0.00047 2.09424 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.00970 0.00004 0.00000 0.00047 0.00047 -2.00923 D28 -2.17877 -0.00006 0.00000 -0.00094 -0.00093 -2.17971 D29 2.00970 -0.00004 0.00000 -0.00047 -0.00047 2.00923 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -1.11633 0.00018 0.00000 -0.00309 -0.00309 -1.11942 D32 1.64284 0.00006 0.00000 0.00174 0.00174 1.64458 D33 0.60615 0.00012 0.00000 -0.00967 -0.00967 0.59648 D34 -2.91786 -0.00001 0.00000 -0.00484 -0.00485 -2.92271 D35 -3.07939 -0.00003 0.00000 -0.00326 -0.00326 -3.08265 D36 -0.32022 -0.00016 0.00000 0.00156 0.00156 -0.31866 D37 1.11633 -0.00018 0.00000 0.00309 0.00309 1.11942 D38 -0.60615 -0.00012 0.00000 0.00967 0.00967 -0.59648 D39 3.07939 0.00003 0.00000 0.00326 0.00326 3.08265 D40 -1.64284 -0.00006 0.00000 -0.00174 -0.00174 -1.64458 D41 2.91786 0.00001 0.00000 0.00484 0.00485 2.92271 D42 0.32022 0.00016 0.00000 -0.00156 -0.00156 0.31866 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.016198 0.001800 NO RMS Displacement 0.005186 0.001200 NO Predicted change in Energy=-2.814336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220103 1.101524 0.176725 2 6 0 0.000000 1.427412 -0.411959 3 6 0 1.220103 1.101524 0.176725 4 6 0 1.220103 -1.101524 0.176725 5 6 0 0.000000 -1.427412 -0.411959 6 6 0 -1.220103 -1.101524 0.176725 7 1 0 -1.300356 1.112306 1.260584 8 1 0 -2.147023 1.326565 -0.344613 9 1 0 0.000000 1.613428 -1.487131 10 1 0 1.300356 1.112306 1.260584 11 1 0 2.147023 1.326565 -0.344613 12 1 0 1.300356 -1.112306 1.260584 13 1 0 2.147023 -1.326565 -0.344613 14 1 0 0.000000 -1.613428 -1.487131 15 1 0 -1.300356 -1.112306 1.260584 16 1 0 -2.147023 -1.326565 -0.344613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440207 1.393343 0.000000 4 C 3.287556 2.868923 2.203047 0.000000 5 C 2.868923 2.854825 2.868923 1.393343 0.000000 6 C 2.203047 2.868923 3.287556 2.440207 1.393343 7 H 1.086879 2.141872 2.743644 3.525409 3.307340 8 H 1.087022 2.150445 3.414671 4.183891 3.492654 9 H 2.125821 1.091144 2.125821 3.409990 3.225322 10 H 2.743644 2.141872 1.086879 2.466218 3.307340 11 H 3.414671 2.150445 1.087022 2.650771 3.492654 12 H 3.525409 3.307340 2.466218 1.086879 2.141872 13 H 4.183891 3.492654 2.650771 1.087022 2.150445 14 H 3.409990 3.225322 3.409990 2.125821 1.091144 15 H 2.466218 3.307340 3.525409 2.743644 2.141872 16 H 2.650771 3.492654 4.183891 3.414671 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.466218 0.000000 8 H 2.650771 1.827405 0.000000 9 H 3.409990 3.080907 2.448947 0.000000 10 H 3.525409 2.600712 3.808804 3.080907 0.000000 11 H 4.183891 3.808804 4.294046 2.448947 1.827405 12 H 2.743644 3.422368 4.517651 4.082951 2.224612 13 H 3.414671 4.517651 5.047566 3.815575 3.039999 14 H 2.125821 4.082951 3.815575 3.226856 4.082951 15 H 1.086879 2.224612 3.039999 4.082951 3.422368 16 H 1.087022 3.039999 2.653129 3.815575 4.517651 11 12 13 14 15 11 H 0.000000 12 H 3.039999 0.000000 13 H 2.653129 1.827405 0.000000 14 H 3.815575 3.080907 2.448947 0.000000 15 H 4.517651 2.600712 3.808804 3.080907 0.000000 16 H 5.047566 3.808804 4.294046 2.448947 1.827405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220103 1.101524 0.176997 2 6 0 0.000000 1.427412 -0.411688 3 6 0 1.220103 1.101524 0.176997 4 6 0 1.220103 -1.101524 0.176997 5 6 0 0.000000 -1.427412 -0.411688 6 6 0 -1.220103 -1.101524 0.176997 7 1 0 -1.300356 1.112306 1.260855 8 1 0 -2.147023 1.326565 -0.344342 9 1 0 0.000000 1.613428 -1.486859 10 1 0 1.300356 1.112306 1.260855 11 1 0 2.147023 1.326565 -0.344342 12 1 0 1.300356 -1.112306 1.260855 13 1 0 2.147023 -1.326565 -0.344342 14 1 0 0.000000 -1.613428 -1.486859 15 1 0 -1.300356 -1.112306 1.260855 16 1 0 -2.147023 -1.326565 -0.344342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423619 3.5746515 2.2834246 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2305499849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19758481. SCF Done: E(RB3LYP) = -234.543091982 A.U. after 8 cycles Convg = 0.1135D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008352 0.000087127 -0.000012744 2 6 0.000000000 0.000127650 0.000015509 3 6 -0.000008352 0.000087127 -0.000012744 4 6 -0.000008352 -0.000087127 -0.000012744 5 6 0.000000000 -0.000127650 0.000015509 6 6 0.000008352 -0.000087127 -0.000012744 7 1 0.000002255 0.000013448 -0.000012529 8 1 0.000019529 0.000026781 0.000012584 9 1 0.000000000 -0.000007177 0.000009869 10 1 -0.000002255 0.000013448 -0.000012529 11 1 -0.000019529 0.000026781 0.000012584 12 1 -0.000002255 -0.000013448 -0.000012529 13 1 -0.000019529 -0.000026781 0.000012584 14 1 0.000000000 0.000007177 0.000009869 15 1 0.000002255 -0.000013448 -0.000012529 16 1 0.000019529 -0.000026781 0.000012584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127650 RMS 0.000038476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187592 RMS 0.000032951 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00880 0.01300 Eigenvalues --- 0.01498 0.02538 0.02666 0.03220 0.03330 Eigenvalues --- 0.03972 0.04141 0.04420 0.05092 0.05417 Eigenvalues --- 0.05500 0.05566 0.05661 0.05890 0.06182 Eigenvalues --- 0.06848 0.07246 0.08011 0.11013 0.11042 Eigenvalues --- 0.12230 0.13657 0.18678 0.37747 0.37870 Eigenvalues --- 0.38202 0.38325 0.38582 0.38815 0.38827 Eigenvalues --- 0.38878 0.38886 0.38897 0.40917 0.46128 Eigenvalues --- 0.46400 0.54686 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D20 D34 1 0.56693 -0.56693 0.12152 -0.12152 0.12152 D4 D38 D17 D3 D33 1 -0.12152 0.11945 -0.11945 -0.11945 0.11945 RFO step: Lambda0=0.000000000D+00 Lambda=-2.09665320D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120605 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16316 0.00019 0.00000 0.00678 0.00678 4.16994 R3 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R4 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R5 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R6 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R7 4.16316 0.00019 0.00000 0.00678 0.00678 4.16994 R8 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R9 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R15 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A2 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A3 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08959 A4 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A5 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A6 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A7 2.13363 -0.00004 0.00000 0.00039 0.00039 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A11 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A12 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08959 A13 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A14 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A15 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A16 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A17 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A18 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A19 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A20 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A22 2.13363 -0.00004 0.00000 0.00039 0.00039 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A26 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A27 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A28 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A29 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08959 A30 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 D1 -1.11942 0.00003 0.00000 -0.00092 -0.00092 -1.12033 D2 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D3 0.59648 0.00003 0.00000 -0.00240 -0.00240 0.59408 D4 -2.92271 0.00001 0.00000 -0.00074 -0.00074 -2.92345 D5 -3.08265 -0.00001 0.00000 -0.00076 -0.00076 -3.08342 D6 -0.31866 -0.00003 0.00000 0.00090 0.00090 -0.31776 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09424 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D9 -2.17971 0.00000 0.00000 -0.00006 -0.00006 -2.17976 D10 -2.09424 0.00001 0.00000 0.00012 0.00012 -2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D13 2.17971 0.00000 0.00000 0.00006 0.00006 2.17976 D14 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.11942 -0.00003 0.00000 0.00092 0.00092 1.12033 D17 -0.59648 -0.00003 0.00000 0.00240 0.00240 -0.59408 D18 3.08265 0.00001 0.00000 0.00076 0.00076 3.08342 D19 -1.64458 -0.00001 0.00000 -0.00075 -0.00075 -1.64533 D20 2.92271 -0.00001 0.00000 0.00074 0.00074 2.92345 D21 0.31866 0.00003 0.00000 -0.00090 -0.00090 0.31776 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09424 0.00001 0.00000 0.00012 0.00012 -2.09413 D24 2.17971 0.00000 0.00000 0.00006 0.00006 2.17976 D25 2.09424 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D28 -2.17971 0.00000 0.00000 -0.00006 -0.00006 -2.17976 D29 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -1.11942 0.00003 0.00000 -0.00092 -0.00092 -1.12033 D32 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D33 0.59648 0.00003 0.00000 -0.00240 -0.00240 0.59408 D34 -2.92271 0.00001 0.00000 -0.00074 -0.00074 -2.92345 D35 -3.08265 -0.00001 0.00000 -0.00076 -0.00076 -3.08342 D36 -0.31866 -0.00003 0.00000 0.00090 0.00090 -0.31776 D37 1.11942 -0.00003 0.00000 0.00092 0.00092 1.12033 D38 -0.59648 -0.00003 0.00000 0.00240 0.00240 -0.59408 D39 3.08265 0.00001 0.00000 0.00076 0.00076 3.08342 D40 -1.64458 -0.00001 0.00000 -0.00075 -0.00075 -1.64533 D41 2.92271 -0.00001 0.00000 0.00074 0.00074 2.92345 D42 0.31866 0.00003 0.00000 -0.00090 -0.00090 0.31776 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003579 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-1.048326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.176706 2 6 0 0.000000 1.428458 -0.412061 3 6 0 1.220138 1.103318 0.176706 4 6 0 1.220138 -1.103318 0.176706 5 6 0 0.000000 -1.428458 -0.412061 6 6 0 -1.220138 -1.103318 0.176706 7 1 0 -1.300216 1.112957 1.260560 8 1 0 -2.147062 1.328459 -0.344513 9 1 0 0.000000 1.614942 -1.487144 10 1 0 1.300216 1.112957 1.260560 11 1 0 2.147062 1.328459 -0.344513 12 1 0 1.300216 -1.112957 1.260560 13 1 0 2.147062 -1.328459 -0.344513 14 1 0 0.000000 -1.614942 -1.487144 15 1 0 -1.300216 -1.112957 1.260560 16 1 0 -2.147062 -1.328459 -0.344513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290014 2.871458 2.206637 0.000000 5 C 2.871458 2.856915 2.871458 1.393233 0.000000 6 C 2.206637 2.871458 3.290014 2.440275 1.393233 7 H 1.086852 2.141907 2.743541 3.526869 3.308627 8 H 1.086989 2.150450 3.414731 4.186077 3.495000 9 H 2.125768 1.091137 2.125768 3.412634 3.227706 10 H 2.743541 2.141907 1.086852 2.468407 3.308627 11 H 3.414731 2.150450 1.086989 2.654128 3.495000 12 H 3.526869 3.308627 2.468407 1.086852 2.141907 13 H 4.186077 3.495000 2.654128 1.086989 2.150450 14 H 3.412634 3.227706 3.412634 2.125768 1.091137 15 H 2.468407 3.308627 3.526869 2.743541 2.141907 16 H 2.654128 3.495000 4.186077 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.468407 0.000000 8 H 2.654128 1.827525 0.000000 9 H 3.412634 3.080978 2.448990 0.000000 10 H 3.526869 2.600433 3.808730 3.080978 0.000000 11 H 4.186077 3.808730 4.294123 2.448990 1.827525 12 H 2.743541 3.423003 4.518904 4.084345 2.225915 13 H 3.414731 4.518904 5.049624 3.818257 3.042025 14 H 2.125768 4.084345 3.818257 3.229884 4.084345 15 H 1.086852 2.225915 3.042025 4.084345 3.423003 16 H 1.086989 3.042025 2.656917 3.818257 4.518904 11 12 13 14 15 11 H 0.000000 12 H 3.042025 0.000000 13 H 2.656917 1.827525 0.000000 14 H 3.818257 3.080978 2.448990 0.000000 15 H 4.518904 2.600433 3.808730 3.080978 0.000000 16 H 5.049624 3.808730 4.294123 2.448990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.177008 2 6 0 0.000000 1.428458 -0.411759 3 6 0 1.220138 1.103318 0.177008 4 6 0 1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428458 -0.411759 6 6 0 -1.220138 -1.103318 0.177008 7 1 0 -1.300216 1.112957 1.260862 8 1 0 -2.147062 1.328459 -0.344211 9 1 0 0.000000 1.614942 -1.486842 10 1 0 1.300216 1.112957 1.260862 11 1 0 2.147062 1.328459 -0.344211 12 1 0 1.300216 -1.112957 1.260862 13 1 0 2.147062 -1.328459 -0.344211 14 1 0 0.000000 -1.614942 -1.486842 15 1 0 -1.300216 -1.112957 1.260862 16 1 0 -2.147062 -1.328459 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421895 3.5671139 2.2803255 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458179978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19758481. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.3541D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001153 0.000004243 0.000002214 2 6 0.000000000 0.000007033 -0.000007491 3 6 0.000001153 0.000004243 0.000002214 4 6 0.000001153 -0.000004243 0.000002214 5 6 0.000000000 -0.000007033 -0.000007491 6 6 -0.000001153 -0.000004243 0.000002214 7 1 0.000000557 0.000001425 -0.000005519 8 1 0.000005957 -0.000000205 0.000002861 9 1 0.000000000 -0.000001472 0.000008379 10 1 -0.000000557 0.000001425 -0.000005519 11 1 -0.000005957 -0.000000205 0.000002861 12 1 -0.000000557 -0.000001425 -0.000005519 13 1 -0.000005957 0.000000205 0.000002861 14 1 0.000000000 0.000001472 0.000008379 15 1 0.000000557 -0.000001425 -0.000005519 16 1 0.000005957 0.000000205 0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008379 RMS 0.000003976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008507 RMS 0.000002920 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00885 0.01300 Eigenvalues --- 0.01498 0.02538 0.02666 0.03220 0.03330 Eigenvalues --- 0.03972 0.04141 0.04420 0.05092 0.05417 Eigenvalues --- 0.05504 0.05566 0.05661 0.05890 0.06182 Eigenvalues --- 0.06875 0.07246 0.08029 0.11013 0.11042 Eigenvalues --- 0.12230 0.13657 0.18684 0.37747 0.37860 Eigenvalues --- 0.38202 0.38325 0.38582 0.38810 0.38815 Eigenvalues --- 0.38878 0.38886 0.38889 0.40917 0.46128 Eigenvalues --- 0.46400 0.54665 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D20 D4 1 0.56691 -0.56691 0.12156 -0.12156 -0.12156 D34 D38 D17 D3 D33 1 0.12156 0.11950 -0.11950 -0.11950 0.11950 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.64D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R3 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A4 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D2 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D3 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D4 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D5 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D6 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D9 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D10 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D13 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D14 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D17 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D18 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D19 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D20 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D21 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D24 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D25 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D28 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D29 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D32 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D33 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D34 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D35 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D36 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D37 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D38 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D39 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D40 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D41 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.521411D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9392 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7244 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5081 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9538 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7244 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5081 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9538 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,12) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.0382 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -167.5011 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.6668 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -18.2062 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -119.9847 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.1239 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.8913 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.1239 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.0382 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.6668 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -94.2704 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 167.5011 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 18.2062 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -119.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 124.8913 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 119.9847 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 0.0 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) -115.1239 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.8913 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 115.1239 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 94.2704 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 34.0382 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -167.5011 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -176.6668 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -18.2062 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -34.0382 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 176.6668 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -94.2704 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 167.5011 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 18.2062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.176706 2 6 0 0.000000 1.428458 -0.412061 3 6 0 1.220138 1.103318 0.176706 4 6 0 1.220138 -1.103318 0.176706 5 6 0 0.000000 -1.428458 -0.412061 6 6 0 -1.220138 -1.103318 0.176706 7 1 0 -1.300216 1.112957 1.260560 8 1 0 -2.147062 1.328459 -0.344513 9 1 0 0.000000 1.614942 -1.487144 10 1 0 1.300216 1.112957 1.260560 11 1 0 2.147062 1.328459 -0.344513 12 1 0 1.300216 -1.112957 1.260560 13 1 0 2.147062 -1.328459 -0.344513 14 1 0 0.000000 -1.614942 -1.487144 15 1 0 -1.300216 -1.112957 1.260560 16 1 0 -2.147062 -1.328459 -0.344513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290014 2.871458 2.206637 0.000000 5 C 2.871458 2.856915 2.871458 1.393233 0.000000 6 C 2.206637 2.871458 3.290014 2.440275 1.393233 7 H 1.086852 2.141907 2.743541 3.526869 3.308627 8 H 1.086989 2.150450 3.414731 4.186077 3.495000 9 H 2.125768 1.091137 2.125768 3.412634 3.227706 10 H 2.743541 2.141907 1.086852 2.468407 3.308627 11 H 3.414731 2.150450 1.086989 2.654128 3.495000 12 H 3.526869 3.308627 2.468407 1.086852 2.141907 13 H 4.186077 3.495000 2.654128 1.086989 2.150450 14 H 3.412634 3.227706 3.412634 2.125768 1.091137 15 H 2.468407 3.308627 3.526869 2.743541 2.141907 16 H 2.654128 3.495000 4.186077 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.468407 0.000000 8 H 2.654128 1.827525 0.000000 9 H 3.412634 3.080978 2.448990 0.000000 10 H 3.526869 2.600433 3.808730 3.080978 0.000000 11 H 4.186077 3.808730 4.294123 2.448990 1.827525 12 H 2.743541 3.423003 4.518904 4.084345 2.225915 13 H 3.414731 4.518904 5.049624 3.818257 3.042025 14 H 2.125768 4.084345 3.818257 3.229884 4.084345 15 H 1.086852 2.225915 3.042025 4.084345 3.423003 16 H 1.086989 3.042025 2.656917 3.818257 4.518904 11 12 13 14 15 11 H 0.000000 12 H 3.042025 0.000000 13 H 2.656917 1.827525 0.000000 14 H 3.818257 3.080978 2.448990 0.000000 15 H 4.518904 2.600433 3.808730 3.080978 0.000000 16 H 5.049624 3.808730 4.294123 2.448990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.177008 2 6 0 0.000000 1.428458 -0.411759 3 6 0 1.220138 1.103318 0.177008 4 6 0 1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428458 -0.411759 6 6 0 -1.220138 -1.103318 0.177008 7 1 0 -1.300216 1.112957 1.260862 8 1 0 -2.147062 1.328459 -0.344211 9 1 0 0.000000 1.614942 -1.486842 10 1 0 1.300216 1.112957 1.260862 11 1 0 2.147062 1.328459 -0.344211 12 1 0 1.300216 -1.112957 1.260862 13 1 0 2.147062 -1.328459 -0.344211 14 1 0 0.000000 -1.614942 -1.486842 15 1 0 -1.300216 -1.112957 1.260862 16 1 0 -2.147062 -1.328459 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421895 3.5671139 2.2803255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021190 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566544 5.092617 7 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 8 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 11 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 12 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 13 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.370465 0.364835 -0.054237 -0.008936 0.005211 0.001182 2 C -0.035404 -0.025869 0.377111 -0.035404 -0.025869 -0.001341 3 C -0.008936 0.005211 -0.054237 0.370465 0.364835 -0.013111 4 C 0.001182 0.000207 0.000339 -0.013111 -0.007183 0.370465 5 C -0.001341 0.000374 -0.001128 -0.001341 0.000374 -0.035404 6 C -0.013111 -0.007183 0.000339 0.001182 0.000207 -0.008936 7 H 0.575631 -0.041537 0.005751 0.005001 -0.000054 -0.000174 8 H -0.041537 0.567530 -0.007039 -0.000054 -0.000208 -0.000008 9 H 0.005751 -0.007039 0.617640 0.005751 -0.007039 -0.000051 10 H 0.005001 -0.000054 0.005751 0.575631 -0.041537 -0.003860 11 H -0.000054 -0.000208 -0.007039 -0.041537 0.567530 0.000861 12 H -0.000174 -0.000008 -0.000051 -0.003860 0.000861 0.575631 13 H -0.000008 -0.000002 0.000054 0.000861 -0.001471 -0.041537 14 H -0.000051 0.000054 -0.000315 -0.000051 0.000054 0.005751 15 H -0.003860 0.000861 -0.000051 -0.000174 -0.000008 0.005001 16 H 0.000861 -0.001471 0.000054 -0.000008 -0.000002 -0.000054 13 14 15 16 1 C 0.000207 0.000339 -0.013111 -0.007183 2 C 0.000374 -0.001128 -0.001341 0.000374 3 C -0.007183 0.000339 0.001182 0.000207 4 C 0.364835 -0.054237 -0.008936 0.005211 5 C -0.025869 0.377111 -0.035404 -0.025869 6 C 0.005211 -0.054237 0.370465 0.364835 7 H -0.000008 -0.000051 -0.003860 0.000861 8 H -0.000002 0.000054 0.000861 -0.001471 9 H 0.000054 -0.000315 -0.000051 0.000054 10 H 0.000861 -0.000051 -0.000174 -0.000008 11 H -0.001471 0.000054 -0.000008 -0.000002 12 H -0.041537 0.005751 0.005001 -0.000054 13 H 0.567530 -0.007039 -0.000054 -0.000208 14 H -0.007039 0.617640 0.005751 -0.007039 15 H -0.000054 0.005751 0.575631 -0.041537 16 H -0.000208 -0.007039 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.145585 8 H 0.144298 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.117059 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4844 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1243 YYYY= -436.1355 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4767 XXZZ= -70.2661 YYZZ= -79.0153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458179978D+02 E-N=-9.924390276255D+02 KE= 2.321693682236D+02 Symmetry A1 KE= 7.471329340130D+01 Symmetry A2 KE= 3.981795991214D+01 Symmetry B1 KE= 4.133575463478D+01 Symmetry B2 KE= 7.630236027534D+01 1\1\GINC-CX1-14-33-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\08-Nov-2010 \0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity\\ Title Card Required\\0,1\C,-1.2201375963,1.1033184511,0.1767057775\C,0 .,1.4284576513,-0.412060593\C,1.2201375963,1.1033184511,0.1767057775\C ,1.2201375963,-1.1033184511,0.1767057775\C,0.,-1.4284576513,-0.4120605 93\C,-1.2201375963,-1.1033184511,0.1767057775\H,-1.3002164491,1.112957 3585,1.2605604168\H,-2.1470616417,1.3284585225,-0.3445126842\H,0.,1.61 49418892,-1.4871435074\H,1.3002164491,1.1129573585,1.2605604168\H,2.14 70616417,1.3284585225,-0.3445126842\H,1.3002164491,-1.1129573585,1.260 5604168\H,2.1470616417,-1.3284585225,-0.3445126842\H,0.,-1.6149418892, -1.4871435074\H,-1.3002164491,-1.1129573585,1.2605604168\H,-2.14706164 17,-1.3284585225,-0.3445126842\\Version=EM64L-G09RevB.01\State=1-A1\HF =-234.5430931\RMSD=3.541e-09\RMSF=3.976e-06\Dipole=0.,0.,0.0241237\Qua drupole=1.7245296,-3.417145,1.6926154,0.,0.,0.\PG=C02V [SGV(C2H2),X(C4 H8)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 3 minutes 4.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 8 17:23:36 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.2201375963,1.1033184511,0.1767057775 C,0,0.,1.4284576513,-0.412060593 C,0,1.2201375963,1.1033184511,0.1767057775 C,0,1.2201375963,-1.1033184511,0.1767057775 C,0,0.,-1.4284576513,-0.412060593 C,0,-1.2201375963,-1.1033184511,0.1767057775 H,0,-1.3002164491,1.1129573585,1.2605604168 H,0,-2.1470616417,1.3284585225,-0.3445126842 H,0,0.,1.6149418892,-1.4871435074 H,0,1.3002164491,1.1129573585,1.2605604168 H,0,2.1470616417,1.3284585225,-0.3445126842 H,0,1.3002164491,-1.1129573585,1.2605604168 H,0,2.1470616417,-1.3284585225,-0.3445126842 H,0,0.,-1.6149418892,-1.4871435074 H,0,-1.3002164491,-1.1129573585,1.2605604168 H,0,-2.1470616417,-1.3284585225,-0.3445126842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9392 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.7244 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.5081 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.9538 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.9392 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.7244 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.5081 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.9538 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4956 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 90.5081 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.1903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.0382 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -167.5011 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -176.6668 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -18.2062 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 119.9847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -124.8913 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -119.9847 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 115.1239 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.8913 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -115.1239 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.1903 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -34.0382 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 176.6668 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -94.2704 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 167.5011 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 18.2062 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -119.9847 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 124.8913 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 119.9847 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) -115.1239 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -124.8913 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 115.1239 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.1903 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 94.2704 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 34.0382 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -167.5011 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -176.6668 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -18.2062 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.1903 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -34.0382 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 176.6668 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -94.2704 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 167.5011 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 18.2062 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.176706 2 6 0 0.000000 1.428458 -0.412061 3 6 0 1.220138 1.103318 0.176706 4 6 0 1.220138 -1.103318 0.176706 5 6 0 0.000000 -1.428458 -0.412061 6 6 0 -1.220138 -1.103318 0.176706 7 1 0 -1.300216 1.112957 1.260560 8 1 0 -2.147062 1.328459 -0.344513 9 1 0 0.000000 1.614942 -1.487144 10 1 0 1.300216 1.112957 1.260560 11 1 0 2.147062 1.328459 -0.344513 12 1 0 1.300216 -1.112957 1.260560 13 1 0 2.147062 -1.328459 -0.344513 14 1 0 0.000000 -1.614942 -1.487144 15 1 0 -1.300216 -1.112957 1.260560 16 1 0 -2.147062 -1.328459 -0.344513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290014 2.871458 2.206637 0.000000 5 C 2.871458 2.856915 2.871458 1.393233 0.000000 6 C 2.206637 2.871458 3.290014 2.440275 1.393233 7 H 1.086852 2.141907 2.743541 3.526869 3.308627 8 H 1.086989 2.150450 3.414731 4.186077 3.495000 9 H 2.125768 1.091137 2.125768 3.412634 3.227706 10 H 2.743541 2.141907 1.086852 2.468407 3.308627 11 H 3.414731 2.150450 1.086989 2.654128 3.495000 12 H 3.526869 3.308627 2.468407 1.086852 2.141907 13 H 4.186077 3.495000 2.654128 1.086989 2.150450 14 H 3.412634 3.227706 3.412634 2.125768 1.091137 15 H 2.468407 3.308627 3.526869 2.743541 2.141907 16 H 2.654128 3.495000 4.186077 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.468407 0.000000 8 H 2.654128 1.827525 0.000000 9 H 3.412634 3.080978 2.448990 0.000000 10 H 3.526869 2.600433 3.808730 3.080978 0.000000 11 H 4.186077 3.808730 4.294123 2.448990 1.827525 12 H 2.743541 3.423003 4.518904 4.084345 2.225915 13 H 3.414731 4.518904 5.049624 3.818257 3.042025 14 H 2.125768 4.084345 3.818257 3.229884 4.084345 15 H 1.086852 2.225915 3.042025 4.084345 3.423003 16 H 1.086989 3.042025 2.656917 3.818257 4.518904 11 12 13 14 15 11 H 0.000000 12 H 3.042025 0.000000 13 H 2.656917 1.827525 0.000000 14 H 3.818257 3.080978 2.448990 0.000000 15 H 4.518904 2.600433 3.808730 3.080978 0.000000 16 H 5.049624 3.808730 4.294123 2.448990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.177008 2 6 0 0.000000 1.428458 -0.411759 3 6 0 1.220138 1.103318 0.177008 4 6 0 1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428458 -0.411759 6 6 0 -1.220138 -1.103318 0.177008 7 1 0 -1.300216 1.112957 1.260862 8 1 0 -2.147062 1.328459 -0.344211 9 1 0 0.000000 1.614942 -1.486842 10 1 0 1.300216 1.112957 1.260862 11 1 0 2.147062 1.328459 -0.344211 12 1 0 1.300216 -1.112957 1.260862 13 1 0 2.147062 -1.328459 -0.344211 14 1 0 0.000000 -1.614942 -1.486842 15 1 0 -1.300216 -1.112957 1.260862 16 1 0 -2.147062 -1.328459 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421895 3.5671139 2.2803255 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458179978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the checkpoint file: chk.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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19758481. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles Convg = 0.7782D-09 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.81D+01 1.56D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D+00 3.37D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.90D-02 2.94D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 2.14D-04 2.63D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 8.36D-07 1.59D-04. 9 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.42D-09 6.49D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 2.41D-12 2.32D-07. 2 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 4.20D-15 8.97D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021190 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566544 5.092617 7 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 8 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 11 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 12 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 13 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.370465 0.364835 -0.054237 -0.008936 0.005211 0.001182 2 C -0.035404 -0.025869 0.377111 -0.035404 -0.025869 -0.001341 3 C -0.008936 0.005211 -0.054237 0.370465 0.364835 -0.013111 4 C 0.001182 0.000207 0.000339 -0.013111 -0.007183 0.370465 5 C -0.001341 0.000374 -0.001128 -0.001341 0.000374 -0.035404 6 C -0.013111 -0.007183 0.000339 0.001182 0.000207 -0.008936 7 H 0.575631 -0.041537 0.005751 0.005001 -0.000054 -0.000174 8 H -0.041537 0.567530 -0.007039 -0.000054 -0.000208 -0.000008 9 H 0.005751 -0.007039 0.617640 0.005751 -0.007039 -0.000051 10 H 0.005001 -0.000054 0.005751 0.575631 -0.041537 -0.003860 11 H -0.000054 -0.000208 -0.007039 -0.041537 0.567530 0.000861 12 H -0.000174 -0.000008 -0.000051 -0.003860 0.000861 0.575631 13 H -0.000008 -0.000002 0.000054 0.000861 -0.001471 -0.041537 14 H -0.000051 0.000054 -0.000315 -0.000051 0.000054 0.005751 15 H -0.003860 0.000861 -0.000051 -0.000174 -0.000008 0.005001 16 H 0.000861 -0.001471 0.000054 -0.000008 -0.000002 -0.000054 13 14 15 16 1 C 0.000207 0.000339 -0.013111 -0.007183 2 C 0.000374 -0.001128 -0.001341 0.000374 3 C -0.007183 0.000339 0.001182 0.000207 4 C 0.364835 -0.054237 -0.008936 0.005211 5 C -0.025869 0.377111 -0.035404 -0.025869 6 C 0.005211 -0.054237 0.370465 0.364835 7 H -0.000008 -0.000051 -0.003860 0.000861 8 H -0.000002 0.000054 0.000861 -0.001471 9 H 0.000054 -0.000315 -0.000051 0.000054 10 H 0.000861 -0.000051 -0.000174 -0.000008 11 H -0.001471 0.000054 -0.000008 -0.000002 12 H -0.041537 0.005751 0.005001 -0.000054 13 H 0.567530 -0.007039 -0.000054 -0.000208 14 H -0.007039 0.617640 0.005751 -0.007039 15 H -0.000054 0.005751 0.575631 -0.041537 16 H -0.000208 -0.007039 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.145585 8 H 0.144298 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.117059 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081456 2 C -0.122097 3 C 0.081456 4 C 0.081456 5 C -0.122097 6 C 0.081456 7 H -0.013915 8 H -0.008568 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008568 14 H 0.004152 15 H -0.013915 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117945 3 C 0.058973 4 C 0.058973 5 C -0.117945 6 C 0.058973 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4844 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1243 YYYY= -436.1355 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4767 XXZZ= -70.2661 YYZZ= -79.0153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458179978D+02 E-N=-9.924390279603D+02 KE= 2.321693684036D+02 Symmetry A1 KE= 7.471329347722D+01 Symmetry A2 KE= 3.981795992397D+01 Symmetry B1 KE= 4.133575466123D+01 Symmetry B2 KE= 7.630236034117D+01 Exact polarizability: 80.965 0.000 72.802 0.000 0.000 55.245 Approx polarizability: 140.154 0.000 124.886 0.000 0.000 81.667 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 --- -530.3609 -8.4117 -0.0010 -0.0008 -0.0006 15.4624 Low frequencies --- 17.6124 135.6109 261.6995 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 A2 A1 Frequencies -- -530.3609 135.5550 261.6995 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.43 -0.01 0.04 -0.01 0.16 -0.01 0.35 0.01 2 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.14 -0.03 3 6 0.03 -0.43 0.01 0.04 0.01 -0.16 0.01 0.35 0.01 4 6 0.03 0.43 0.01 -0.04 0.01 0.16 0.01 -0.35 0.01 5 6 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 0.03 -0.43 -0.01 -0.04 -0.01 -0.16 -0.01 -0.35 0.01 7 1 0.03 -0.15 -0.02 0.22 -0.11 0.17 0.02 0.14 0.01 8 1 -0.01 0.20 -0.02 -0.04 0.04 0.33 -0.02 0.28 0.01 9 1 -0.02 0.00 0.00 -0.19 0.00 0.00 0.00 0.20 -0.01 10 1 0.03 0.15 0.02 0.22 0.11 -0.17 -0.02 0.14 0.01 11 1 -0.01 -0.20 0.02 -0.04 -0.04 -0.33 0.02 0.28 0.01 12 1 0.03 -0.15 0.02 -0.22 0.11 0.17 -0.02 -0.14 0.01 13 1 -0.01 0.20 0.02 0.04 -0.04 0.33 0.02 -0.28 0.01 14 1 -0.02 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.01 15 1 0.03 0.15 -0.02 -0.22 -0.11 -0.17 0.02 -0.14 0.01 16 1 -0.01 -0.20 -0.02 0.04 0.04 -0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.3038 384.8869 401.5915 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2891 1.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 4 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 7 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 8 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 9 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 10 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 11 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 12 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 13 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 14 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.9630 437.1302 747.4716 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.09 -0.03 0.02 0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 0.11 -0.08 0.00 0.13 0.00 3 6 0.04 -0.04 -0.05 -0.09 -0.03 0.02 -0.03 0.00 0.01 4 6 0.04 0.04 -0.05 -0.09 0.03 0.02 -0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 -0.11 -0.08 0.00 -0.13 0.00 6 6 -0.04 0.04 -0.05 0.09 0.03 0.02 0.03 0.00 0.01 7 1 -0.19 -0.17 -0.06 0.32 -0.11 0.04 -0.08 0.22 0.01 8 1 0.02 0.07 -0.12 -0.03 0.01 0.25 0.02 -0.38 -0.13 9 1 0.00 0.49 0.17 0.00 0.30 -0.05 0.00 -0.23 -0.06 10 1 0.19 -0.17 -0.06 -0.32 -0.11 0.04 0.08 0.22 0.01 11 1 -0.02 0.07 -0.12 0.03 0.01 0.25 -0.02 -0.38 -0.13 12 1 0.19 0.17 -0.06 -0.32 0.11 0.04 0.08 -0.22 0.01 13 1 -0.02 -0.07 -0.12 0.03 -0.01 0.25 -0.02 0.38 -0.13 14 1 0.00 -0.49 0.17 0.00 -0.30 -0.05 0.00 0.23 -0.06 15 1 -0.19 0.17 -0.06 0.32 0.11 0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 -0.03 -0.01 0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.4248 783.1762 831.6864 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6887 1.6999 23.3340 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.01 0.02 0.04 0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.05 0.00 0.00 3 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 0.03 0.00 0.02 4 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.05 0.00 0.00 6 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 0.03 0.00 -0.02 7 1 -0.03 0.14 0.02 -0.19 0.30 0.03 0.05 -0.30 -0.02 8 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 -0.06 -0.38 -0.02 9 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 -0.07 0.00 0.00 10 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 0.05 0.30 0.02 11 1 0.01 -0.39 -0.06 0.07 0.28 0.19 -0.06 0.38 0.02 12 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 0.05 -0.30 0.02 13 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 -0.06 -0.38 0.02 14 1 0.00 -0.35 0.08 -0.06 0.00 0.00 -0.07 0.00 0.00 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 0.05 0.30 -0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 -0.06 0.38 -0.02 13 14 15 A2 A2 A1 Frequencies -- 864.9000 960.6716 981.8997 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 4 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 7 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 8 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 9 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 10 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 11 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 12 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 13 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 14 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.4002 1013.0465 1020.1670 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 -0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 3 6 -0.02 -0.01 0.03 0.04 0.07 0.01 -0.01 0.07 0.00 4 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 0.01 0.00 0.00 6 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 0.01 -0.07 0.00 7 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 0.01 0.36 0.01 8 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 0.07 0.33 0.03 9 1 0.27 0.00 0.00 0.00 0.20 0.01 -0.01 0.00 0.00 10 1 0.27 -0.24 0.01 0.01 -0.25 0.01 0.01 -0.36 -0.01 11 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 0.07 -0.33 -0.03 12 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 0.01 13 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 -0.07 -0.33 0.03 14 1 0.27 0.00 0.00 0.00 0.20 -0.01 0.01 0.00 0.00 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 -0.01 0.36 -0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 -0.07 0.33 -0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.4140 1040.7510 1080.0373 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1735 42.6370 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.02 -0.08 -0.01 -0.03 -0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 0.06 0.01 0.00 -0.03 -0.05 3 6 -0.09 -0.01 0.02 0.08 -0.01 -0.03 0.08 -0.01 0.01 4 6 -0.09 0.01 0.02 -0.08 -0.01 0.03 0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 0.06 -0.01 0.00 0.03 -0.05 6 6 0.09 0.01 0.02 0.08 -0.01 0.03 -0.08 0.01 0.01 7 1 -0.08 0.24 0.00 0.07 -0.20 -0.01 0.03 0.31 0.03 8 1 0.25 0.11 -0.21 -0.18 0.13 0.20 -0.16 -0.13 0.10 9 1 0.00 0.34 0.07 0.00 -0.45 -0.09 0.00 0.43 0.03 10 1 0.08 0.24 0.00 -0.07 -0.20 -0.01 -0.03 0.31 0.03 11 1 -0.25 0.11 -0.21 0.18 0.13 0.20 0.16 -0.13 0.10 12 1 0.08 -0.24 0.00 0.07 -0.20 0.01 -0.03 -0.31 0.03 13 1 -0.25 -0.11 -0.21 -0.18 0.13 -0.20 0.16 0.13 0.10 14 1 0.00 -0.34 0.07 0.00 -0.45 0.09 0.00 -0.43 0.03 15 1 -0.08 -0.24 0.00 -0.07 -0.20 0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 0.18 0.13 -0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2981 1284.8457 1286.6870 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2337 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 4 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 7 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 8 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 9 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 10 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 11 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 12 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 13 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 14 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9516 1305.2590 1447.7165 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 7 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 8 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 9 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 11 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 12 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 13 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 14 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1357 1542.4923 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 0.01 0.01 0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 4 6 -0.01 0.01 -0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 -0.01 -0.01 0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 7 1 -0.28 0.05 -0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 8 1 -0.19 -0.03 0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 9 1 -0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 -0.28 -0.05 0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 11 1 -0.19 0.03 -0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 12 1 0.28 -0.05 -0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 13 1 0.19 0.03 0.31 0.16 0.03 0.34 0.16 0.02 0.33 14 1 0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 15 1 0.28 0.05 0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 0.19 -0.03 -0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2142 1639.2736 3134.9679 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.03 0.14 0.02 -0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 0.01 -0.06 3 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 -0.01 0.00 0.00 4 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 0.01 0.06 6 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 -0.01 0.00 0.00 7 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 0.03 8 1 0.05 -0.05 -0.26 0.01 0.01 0.20 -0.10 0.02 -0.06 9 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 -0.12 0.67 10 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 -0.20 0.10 0.02 -0.06 12 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 -0.10 0.02 0.06 14 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 -0.12 -0.67 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 -0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 0.10 0.02 0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.1730 3147.7956 3151.7707 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3442 0.0000 10.7346 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 -0.02 0.03 0.00 -0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.00 0.00 0.03 0.00 0.02 -0.03 0.00 -0.02 4 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.01 0.00 0.00 -0.03 0.00 0.02 -0.03 0.00 0.02 7 1 0.00 0.00 0.01 -0.02 0.00 0.39 -0.02 -0.01 0.39 8 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 -0.25 0.06 -0.15 9 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 0.02 -0.12 10 1 0.00 0.00 0.01 -0.02 0.00 -0.39 0.02 -0.01 0.39 11 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 0.25 0.06 -0.15 12 1 0.00 0.00 0.01 0.02 0.00 0.39 -0.02 -0.01 -0.39 13 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 -0.25 0.06 0.15 14 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 0.02 0.12 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 0.02 -0.01 -0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 0.25 0.06 0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.2683 3162.8986 3226.1210 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5545 5.2527 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 4 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 7 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 8 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 9 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 11 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 12 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 13 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 14 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.2157 3237.4355 3241.2102 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5818 48.4616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 4 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 7 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 8 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 9 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 10 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 12 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 14 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 406.27290 505.93876 791.44017 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56711 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.44 1107.03 1126.81 1196.61 1244.40 1382.19 1412.73 1423.52 1457.55 1467.79 1492.61 1497.41 1553.93 1555.74 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.13 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 75.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.305881D-51 -51.514448 -118.616400 Total V=0 0.168446D+14 13.226460 30.455051 Vib (Bot) 0.144968D-63 -63.838729 -146.994105 Vib (Bot) 1 0.150179D+01 0.176610 0.406661 Vib (Bot) 2 0.741572D+00 -0.129847 -0.298984 Vib (Bot) 3 0.547494D+00 -0.261621 -0.602404 Vib (Bot) 4 0.468152D+00 -0.329614 -0.758963 Vib (Bot) 5 0.443308D+00 -0.353295 -0.813491 Vib (Bot) 6 0.439936D+00 -0.356610 -0.821126 Vib (Bot) 7 0.396370D+00 -0.401899 -0.925407 Vib (V=0) 0.798325D+01 0.902180 2.077346 Vib (V=0) 1 0.208284D+01 0.318656 0.733733 Vib (V=0) 2 0.139439D+01 0.144383 0.332455 Vib (V=0) 3 0.124145D+01 0.093930 0.216281 Vib (V=0) 4 0.118496D+01 0.073703 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155484 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721911D+05 4.858483 11.187071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001145 0.000004240 0.000002228 2 6 0.000000000 0.000007032 -0.000007488 3 6 0.000001145 0.000004240 0.000002228 4 6 0.000001145 -0.000004240 0.000002228 5 6 0.000000000 -0.000007032 -0.000007488 6 6 -0.000001145 -0.000004240 0.000002228 7 1 0.000000556 0.000001425 -0.000005527 8 1 0.000005953 -0.000000203 0.000002856 9 1 0.000000000 -0.000001470 0.000008374 10 1 -0.000000556 0.000001425 -0.000005527 11 1 -0.000005953 -0.000000203 0.000002856 12 1 -0.000000556 -0.000001425 -0.000005527 13 1 -0.000005953 0.000000203 0.000002856 14 1 0.000000000 0.000001470 0.000008374 15 1 0.000000556 -0.000001425 -0.000005527 16 1 0.000005953 0.000000203 0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008374 RMS 0.000003976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008502 RMS 0.000002920 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D4 D41 1 -0.57599 0.57599 0.11797 -0.11797 0.11797 D20 D33 D3 D17 D38 1 -0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.81D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R3 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A4 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D2 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D3 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D4 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D5 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D6 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D9 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D10 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D13 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D14 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D17 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D18 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D19 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D20 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D21 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D24 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D25 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D28 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D29 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D32 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D33 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D34 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D35 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D36 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D37 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D38 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D39 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D40 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D41 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.575020D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9392 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7244 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5081 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9538 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7244 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5081 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9538 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,12) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.0382 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -167.5011 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.6668 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -18.2062 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -119.9847 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.1239 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.8913 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.1239 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.0382 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.6668 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -94.2704 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 167.5011 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 18.2062 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -119.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 124.8913 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 119.9847 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 0.0 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) -115.1239 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.8913 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 115.1239 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 94.2704 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 34.0382 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -167.5011 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -176.6668 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -18.2062 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -34.0382 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 176.6668 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -94.2704 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 167.5011 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 6.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 8 17:24:08 2010.