Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2014 ****************************************** %rwf=Chair TS (frozen coordinate method).rwf %nosave %chk=H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------- 1/5=1,14=-1,18=120,26=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.2936 1.84835 0. C 0.27123 1.46805 0. H -1.33773 0.87311 1.29367 H 0.19413 1.38296 2.15156 H 0.19413 1.38296 -2.15156 H -1.33773 0.87311 -1.29367 C -0.27123 1.06688 -1.22091 C -0.27123 1.06688 1.22091 H -1.2936 -1.84835 0. C -0.27123 -1.46805 0. H 1.33773 -0.87311 -1.29367 H -0.19413 -1.38296 -2.15156 H -0.19413 -1.38296 2.15156 H 1.33773 -0.87311 1.29367 C 0.27123 -1.06688 1.22091 C 0.27123 -1.06688 -1.22091 Add virtual bond connecting atoms C15 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C7 Dist= 4.16D+00. The following ModRedundant input section has been read: B 8 15 D B 7 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 estimate D2E/DX2 ! ! R2 R(2,7) 1.3949 estimate D2E/DX2 ! ! R3 R(2,8) 1.3949 estimate D2E/DX2 ! ! R4 R(3,8) 1.0864 estimate D2E/DX2 ! ! R5 R(4,8) 1.0875 estimate D2E/DX2 ! ! R6 R(5,7) 1.0875 estimate D2E/DX2 ! ! R7 R(6,7) 1.0864 estimate D2E/DX2 ! ! R8 R(7,16) 2.2016 calc D2E/DXDY, step= 0.0026 ! ! R9 R(8,15) 2.2016 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0908 estimate D2E/DX2 ! ! R11 R(10,15) 1.3949 estimate D2E/DX2 ! ! R12 R(10,16) 1.3949 estimate D2E/DX2 ! ! R13 R(11,16) 1.0864 estimate D2E/DX2 ! ! R14 R(12,16) 1.0875 estimate D2E/DX2 ! ! R15 R(13,15) 1.0875 estimate D2E/DX2 ! ! R16 R(14,15) 1.0864 estimate D2E/DX2 ! ! A1 A(1,2,7) 117.6939 estimate D2E/DX2 ! ! A2 A(1,2,8) 117.6939 estimate D2E/DX2 ! ! A3 A(7,2,8) 122.1491 estimate D2E/DX2 ! ! A4 A(2,7,5) 119.9361 estimate D2E/DX2 ! ! A5 A(2,7,6) 119.4505 estimate D2E/DX2 ! ! A6 A(2,7,16) 100.5394 estimate D2E/DX2 ! ! A7 A(5,7,6) 114.4955 estimate D2E/DX2 ! ! A8 A(5,7,16) 100.1517 estimate D2E/DX2 ! ! A9 A(6,7,16) 93.9571 estimate D2E/DX2 ! ! A10 A(2,8,3) 119.4505 estimate D2E/DX2 ! ! A11 A(2,8,4) 119.9361 estimate D2E/DX2 ! ! A12 A(2,8,15) 100.5394 estimate D2E/DX2 ! ! A13 A(3,8,4) 114.4955 estimate D2E/DX2 ! ! A14 A(3,8,15) 93.9571 estimate D2E/DX2 ! ! A15 A(4,8,15) 100.1517 estimate D2E/DX2 ! ! A16 A(9,10,15) 117.6939 estimate D2E/DX2 ! ! A17 A(9,10,16) 117.6939 estimate D2E/DX2 ! ! A18 A(15,10,16) 122.1491 estimate D2E/DX2 ! ! A19 A(8,15,10) 100.5394 estimate D2E/DX2 ! ! A20 A(8,15,13) 100.1517 estimate D2E/DX2 ! ! A21 A(8,15,14) 93.9571 estimate D2E/DX2 ! ! A22 A(10,15,13) 119.9361 estimate D2E/DX2 ! ! A23 A(10,15,14) 119.4505 estimate D2E/DX2 ! ! A24 A(13,15,14) 114.4955 estimate D2E/DX2 ! ! A25 A(7,16,10) 100.5394 estimate D2E/DX2 ! ! A26 A(7,16,11) 93.9571 estimate D2E/DX2 ! ! A27 A(7,16,12) 100.1517 estimate D2E/DX2 ! ! A28 A(10,16,11) 119.4505 estimate D2E/DX2 ! ! A29 A(10,16,12) 119.9361 estimate D2E/DX2 ! ! A30 A(11,16,12) 114.4955 estimate D2E/DX2 ! ! D1 D(1,2,7,5) -16.8565 estimate D2E/DX2 ! ! D2 D(1,2,7,6) -167.8552 estimate D2E/DX2 ! ! D3 D(1,2,7,16) 91.4452 estimate D2E/DX2 ! ! D4 D(8,2,7,5) -178.6273 estimate D2E/DX2 ! ! D5 D(8,2,7,6) 30.374 estimate D2E/DX2 ! ! D6 D(8,2,7,16) -70.3256 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 167.8552 estimate D2E/DX2 ! ! D8 D(1,2,8,4) 16.8565 estimate D2E/DX2 ! ! D9 D(1,2,8,15) -91.4452 estimate D2E/DX2 ! ! D10 D(7,2,8,3) -30.374 estimate D2E/DX2 ! ! D11 D(7,2,8,4) 178.6273 estimate D2E/DX2 ! ! D12 D(7,2,8,15) 70.3256 estimate D2E/DX2 ! ! D13 D(2,7,16,10) 54.1859 estimate D2E/DX2 ! ! D14 D(2,7,16,11) -66.7564 estimate D2E/DX2 ! ! D15 D(2,7,16,12) 177.4832 estimate D2E/DX2 ! ! D16 D(5,7,16,10) 177.4832 estimate D2E/DX2 ! ! D17 D(5,7,16,11) 56.5409 estimate D2E/DX2 ! ! D18 D(5,7,16,12) -59.2196 estimate D2E/DX2 ! ! D19 D(6,7,16,10) -66.7564 estimate D2E/DX2 ! ! D20 D(6,7,16,11) 172.3013 estimate D2E/DX2 ! ! D21 D(6,7,16,12) 56.5409 estimate D2E/DX2 ! ! D22 D(2,8,15,10) -54.1859 estimate D2E/DX2 ! ! D23 D(2,8,15,13) -177.4832 estimate D2E/DX2 ! ! D24 D(2,8,15,14) 66.7564 estimate D2E/DX2 ! ! D25 D(3,8,15,10) 66.7564 estimate D2E/DX2 ! ! D26 D(3,8,15,13) -56.5409 estimate D2E/DX2 ! ! D27 D(3,8,15,14) -172.3013 estimate D2E/DX2 ! ! D28 D(4,8,15,10) -177.4832 estimate D2E/DX2 ! ! D29 D(4,8,15,13) 59.2196 estimate D2E/DX2 ! ! D30 D(4,8,15,14) -56.5409 estimate D2E/DX2 ! ! D31 D(9,10,15,8) -91.4452 estimate D2E/DX2 ! ! D32 D(9,10,15,13) 16.8565 estimate D2E/DX2 ! ! D33 D(9,10,15,14) 167.8552 estimate D2E/DX2 ! ! D34 D(16,10,15,8) 70.3256 estimate D2E/DX2 ! ! D35 D(16,10,15,13) 178.6273 estimate D2E/DX2 ! ! D36 D(16,10,15,14) -30.374 estimate D2E/DX2 ! ! D37 D(9,10,16,7) 91.4452 estimate D2E/DX2 ! ! D38 D(9,10,16,11) -167.8552 estimate D2E/DX2 ! ! D39 D(9,10,16,12) -16.8565 estimate D2E/DX2 ! ! D40 D(15,10,16,7) -70.3256 estimate D2E/DX2 ! ! D41 D(15,10,16,11) 30.374 estimate D2E/DX2 ! ! D42 D(15,10,16,12) -178.6273 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293600 1.848354 0.000000 2 6 0 0.271230 1.468054 0.000000 3 1 0 -1.337731 0.873107 1.293669 4 1 0 0.194133 1.382958 2.151561 5 1 0 0.194133 1.382958 -2.151561 6 1 0 -1.337731 0.873107 -1.293669 7 6 0 -0.271230 1.066883 -1.220910 8 6 0 -0.271230 1.066883 1.220910 9 1 0 -1.293600 -1.848354 0.000000 10 6 0 -0.271230 -1.468054 0.000000 11 1 0 1.337731 -0.873107 -1.293669 12 1 0 -0.194133 -1.382958 -2.151561 13 1 0 -0.194133 -1.382958 2.151561 14 1 0 1.337731 -0.873107 1.293669 15 6 0 0.271230 -1.066883 1.220910 16 6 0 0.271230 -1.066883 -1.220910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090810 0.000000 3 H 3.090079 2.148557 0.000000 4 H 2.460617 2.154623 1.828260 0.000000 5 H 2.460617 2.154623 3.804756 4.303122 0.000000 6 H 3.090079 2.148557 2.587339 3.804756 1.828260 7 C 2.133075 1.394927 2.738262 3.419068 1.087464 8 C 2.133075 1.394927 1.086401 1.087464 3.419068 9 H 4.512123 3.667050 3.013616 4.157396 4.157396 10 C 3.667050 2.985799 2.879590 3.601951 3.601951 11 H 3.013616 2.879590 4.111166 4.274022 2.670885 12 H 4.157396 3.601951 4.274022 5.130098 2.793035 13 H 4.157396 3.601951 2.670885 2.793035 5.130098 14 H 3.013616 2.879590 3.194896 2.670885 4.274022 15 C 3.321817 2.813632 2.521430 2.621789 4.169080 16 C 3.321817 2.813632 3.560256 4.169080 2.621789 6 7 8 9 10 6 H 0.000000 7 C 1.086401 0.000000 8 C 2.738262 2.441819 0.000000 9 H 3.013616 3.321817 3.321817 0.000000 10 C 2.879590 2.813632 2.813632 1.090810 0.000000 11 H 3.194896 2.521430 3.560256 3.090079 2.148557 12 H 2.670885 2.621789 4.169080 2.460617 2.154623 13 H 4.274022 4.169080 2.621789 2.460617 2.154623 14 H 4.111166 3.560256 2.521430 3.090079 2.148557 15 C 3.560256 3.287811 2.201640 2.133075 1.394927 16 C 2.521430 2.201640 3.287811 2.133075 1.394927 11 12 13 14 15 11 H 0.000000 12 H 1.828260 0.000000 13 H 3.804756 4.303122 0.000000 14 H 2.587339 3.804756 1.828260 0.000000 15 C 2.738262 3.419068 1.087464 1.086401 0.000000 16 C 1.086401 1.087464 3.419068 2.738262 2.441819 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293600 1.848354 0.000000 2 6 0 0.271230 1.468054 0.000000 3 1 0 -1.337731 0.873107 1.293669 4 1 0 0.194133 1.382958 2.151561 5 1 0 0.194133 1.382958 -2.151561 6 1 0 -1.337731 0.873107 -1.293669 7 6 0 -0.271230 1.066883 -1.220910 8 6 0 -0.271230 1.066883 1.220910 9 1 0 -1.293600 -1.848354 0.000000 10 6 0 -0.271230 -1.468054 0.000000 11 1 0 1.337731 -0.873107 -1.293669 12 1 0 -0.194133 -1.382958 -2.151561 13 1 0 -0.194133 -1.382958 2.151561 14 1 0 1.337731 -0.873107 1.293669 15 6 0 0.271230 -1.066883 1.220910 16 6 0 0.271230 -1.066883 -1.220910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762323 3.6081696 2.2859667 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5816901066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (AU) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (AU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554036304 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (AU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18529 -10.18528 -10.18528 -10.18528 -10.17323 Alpha occ. eigenvalues -- -10.17322 -0.79613 -0.75668 -0.68453 -0.63798 Alpha occ. eigenvalues -- -0.55040 -0.54199 -0.46852 -0.45565 -0.42888 Alpha occ. eigenvalues -- -0.40813 -0.37297 -0.35838 -0.35436 -0.34994 Alpha occ. eigenvalues -- -0.33802 -0.22828 -0.21559 Alpha virt. eigenvalues -- 0.01025 0.01411 0.10832 0.11169 0.12468 Alpha virt. eigenvalues -- 0.13305 0.14861 0.15325 0.18952 0.19007 Alpha virt. eigenvalues -- 0.20029 0.20113 0.22330 0.31421 0.31660 Alpha virt. eigenvalues -- 0.36376 0.36834 0.50297 0.50371 0.51073 Alpha virt. eigenvalues -- 0.51814 0.56365 0.57568 0.60632 0.63881 Alpha virt. eigenvalues -- 0.64740 0.65954 0.66502 0.68624 0.72079 Alpha virt. eigenvalues -- 0.78987 0.81992 0.82563 0.84983 0.86437 Alpha virt. eigenvalues -- 0.86630 0.87559 0.90039 0.93238 0.95000 Alpha virt. eigenvalues -- 0.96223 0.97076 0.97617 1.08980 1.09964 Alpha virt. eigenvalues -- 1.16480 1.18899 1.20296 1.35590 1.36787 Alpha virt. eigenvalues -- 1.40281 1.50986 1.54017 1.57626 1.70519 Alpha virt. eigenvalues -- 1.72309 1.76437 1.77898 1.79542 1.87686 Alpha virt. eigenvalues -- 1.99302 1.99616 2.03408 2.03720 2.05651 Alpha virt. eigenvalues -- 2.06502 2.14828 2.22087 2.25440 2.27345 Alpha virt. eigenvalues -- 2.27627 2.29150 2.31463 2.50762 2.54416 Alpha virt. eigenvalues -- 2.56318 2.56563 2.75900 2.81080 2.86361 Alpha virt. eigenvalues -- 2.89025 4.15167 4.25593 4.28014 4.38017 Alpha virt. eigenvalues -- 4.40275 4.49553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.618191 0.375314 0.005641 -0.006968 -0.006968 0.005641 2 C 0.375314 4.744628 -0.034145 -0.027419 -0.027419 -0.034145 3 H 0.005641 -0.034145 0.568814 -0.042076 -0.000054 0.005199 4 H -0.006968 -0.027419 -0.042076 0.571986 -0.000202 -0.000054 5 H -0.006968 -0.027419 -0.000054 -0.000202 0.571986 -0.042076 6 H 0.005641 -0.034145 0.005199 -0.000054 -0.042076 0.568814 7 C -0.053620 0.562430 -0.009054 0.005156 0.361961 0.372870 8 C -0.053620 0.562430 0.372870 0.361961 0.005156 -0.009054 9 H 0.000020 -0.000198 0.001087 -0.000025 -0.000025 0.001087 10 C -0.000198 -0.033599 -0.003824 0.001038 0.001038 -0.003824 11 H 0.001087 -0.003824 0.000060 -0.000028 -0.001127 0.001293 12 H -0.000025 0.001038 -0.000028 -0.000001 -0.000222 -0.001127 13 H -0.000025 0.001038 -0.001127 -0.000222 -0.000001 -0.000028 14 H 0.001087 -0.003824 0.001293 -0.001127 -0.000028 0.000060 15 C -0.000760 -0.024791 -0.012732 -0.005763 0.000378 0.000023 16 C -0.000760 -0.024791 0.000023 0.000378 -0.005763 -0.012732 7 8 9 10 11 12 1 H -0.053620 -0.053620 0.000020 -0.000198 0.001087 -0.000025 2 C 0.562430 0.562430 -0.000198 -0.033599 -0.003824 0.001038 3 H -0.009054 0.372870 0.001087 -0.003824 0.000060 -0.000028 4 H 0.005156 0.361961 -0.000025 0.001038 -0.000028 -0.000001 5 H 0.361961 0.005156 -0.000025 0.001038 -0.001127 -0.000222 6 H 0.372870 -0.009054 0.001087 -0.003824 0.001293 -0.001127 7 C 5.082200 -0.045128 -0.000760 -0.024791 -0.012732 -0.005763 8 C -0.045128 5.082200 -0.000760 -0.024791 0.000023 0.000378 9 H -0.000760 -0.000760 0.618191 0.375314 0.005641 -0.006968 10 C -0.024791 -0.024791 0.375314 4.744628 -0.034145 -0.027419 11 H -0.012732 0.000023 0.005641 -0.034145 0.568814 -0.042076 12 H -0.005763 0.000378 -0.006968 -0.027419 -0.042076 0.571986 13 H 0.000378 -0.005763 -0.006968 -0.027419 -0.000054 -0.000202 14 H 0.000023 -0.012732 0.005641 -0.034145 0.005199 -0.000054 15 C -0.018638 0.118508 -0.053620 0.562430 -0.009054 0.005156 16 C 0.118508 -0.018638 -0.053620 0.562430 0.372870 0.361961 13 14 15 16 1 H -0.000025 0.001087 -0.000760 -0.000760 2 C 0.001038 -0.003824 -0.024791 -0.024791 3 H -0.001127 0.001293 -0.012732 0.000023 4 H -0.000222 -0.001127 -0.005763 0.000378 5 H -0.000001 -0.000028 0.000378 -0.005763 6 H -0.000028 0.000060 0.000023 -0.012732 7 C 0.000378 0.000023 -0.018638 0.118508 8 C -0.005763 -0.012732 0.118508 -0.018638 9 H -0.006968 0.005641 -0.053620 -0.053620 10 C -0.027419 -0.034145 0.562430 0.562430 11 H -0.000054 0.005199 -0.009054 0.372870 12 H -0.000202 -0.000054 0.005156 0.361961 13 H 0.571986 -0.042076 0.361961 0.005156 14 H -0.042076 0.568814 0.372870 -0.009054 15 C 0.361961 0.372870 5.082200 -0.045128 16 C 0.005156 -0.009054 -0.045128 5.082200 Mulliken charges: 1 1 H 0.115963 2 C -0.032724 3 H 0.148054 4 H 0.143366 5 H 0.143366 6 H 0.148054 7 C -0.333039 8 C -0.333039 9 H 0.115963 10 C -0.032724 11 H 0.148054 12 H 0.143366 13 H 0.143366 14 H 0.148054 15 C -0.333039 16 C -0.333039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.083239 7 C -0.041620 8 C -0.041620 10 C 0.083239 15 C -0.041620 16 C -0.041620 Electronic spatial extent (au): = 602.2552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1601 YY= -41.9031 ZZ= -35.5145 XY= 1.8059 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6992 YY= -4.0439 ZZ= 2.3447 XY= 1.8059 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.5820 YYYY= -428.3277 ZZZZ= -319.2800 XXXY= 4.0338 XXXZ= 0.0000 YYYX= 14.5523 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.0625 XXZZ= -70.8762 YYZZ= -117.5539 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.5698 N-N= 2.255816901066D+02 E-N=-9.932753420420D+02 KE= 2.321293247879D+02 Symmetry AG KE= 7.500807899446D+01 Symmetry BG KE= 3.958083426630D+01 Symmetry AU KE= 4.157254286251D+01 Symmetry BU KE= 7.596786866461D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043960 0.000001945 0.000000000 2 6 0.000103996 -0.000061357 0.000000000 3 1 0.000004459 -0.000017033 0.000012082 4 1 -0.000025120 0.000069336 -0.000024185 5 1 -0.000025120 0.000069336 0.000024185 6 1 0.000004459 -0.000017033 -0.000012082 7 6 0.001467609 -0.005973411 -0.000006324 8 6 0.001467609 -0.005973411 0.000006324 9 1 0.000043960 -0.000001945 0.000000000 10 6 -0.000103996 0.000061357 0.000000000 11 1 -0.000004459 0.000017033 -0.000012082 12 1 0.000025120 -0.000069336 0.000024185 13 1 0.000025120 -0.000069336 -0.000024185 14 1 -0.000004459 0.000017033 0.000012082 15 6 -0.001467609 0.005973411 0.000006324 16 6 -0.001467609 0.005973411 -0.000006324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973411 RMS 0.001776004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006136424 RMS 0.000925325 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072007 RMS(Int)= 0.00013853 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293682 1.847769 -0.000086 2 6 0 0.271329 1.467425 -0.000035 3 1 0 -1.337801 0.872951 1.293692 4 1 0 0.193934 1.383163 2.151557 5 1 0 0.194538 1.381488 -2.151565 6 1 0 -1.337411 0.871865 -1.293647 7 6 0 -0.270920 1.065689 -1.220867 8 6 0 -0.271307 1.066771 1.220952 9 1 0 -1.293682 -1.847769 -0.000086 10 6 0 -0.271329 -1.467425 -0.000035 11 1 0 1.337411 -0.871865 -1.293647 12 1 0 -0.194538 -1.381488 -2.151565 13 1 0 -0.193934 -1.383163 2.151557 14 1 0 1.337801 -0.872951 1.293692 15 6 0 0.271307 -1.066771 1.220952 16 6 0 0.270920 -1.065689 -1.220867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090810 0.000000 3 H 3.090119 2.148588 0.000000 4 H 2.460665 2.154632 1.828240 0.000000 5 H 2.460569 2.154614 3.804795 4.303123 0.000000 6 H 3.090039 2.148527 2.587339 3.804717 1.828279 7 C 2.133058 1.394940 2.738319 3.419082 1.087464 8 C 2.133092 1.394915 1.086401 1.087464 3.419054 9 H 4.511259 3.666030 3.012992 4.157102 4.155931 10 C 3.666030 2.984597 2.878967 3.601621 3.600336 11 H 3.011913 2.877888 4.110409 4.273420 2.668292 12 H 4.155931 3.600336 4.273095 5.129432 2.790237 13 H 4.157102 3.601621 2.671032 2.793385 5.129432 14 H 3.012992 2.878967 3.194842 2.671032 4.273095 15 C 3.321254 2.812998 2.521317 2.621868 4.168182 16 C 3.320329 2.811956 3.559398 4.168459 2.619296 6 7 8 9 10 6 H 0.000000 7 C 1.086401 0.000000 8 C 2.738206 2.441819 0.000000 9 H 3.011913 3.320329 3.321254 0.000000 10 C 2.877888 2.811956 2.812998 1.090810 0.000000 11 H 3.193003 2.519155 3.559423 3.090039 2.148527 12 H 2.668292 2.619296 4.168182 2.460569 2.154614 13 H 4.273420 4.168459 2.621868 2.460665 2.154632 14 H 4.110409 3.559398 2.521317 3.090119 2.148588 15 C 3.559423 3.286925 2.201461 2.133092 1.394915 16 C 2.519155 2.199173 3.286925 2.133058 1.394940 11 12 13 14 15 11 H 0.000000 12 H 1.828279 0.000000 13 H 3.804717 4.303123 0.000000 14 H 2.587339 3.804795 1.828240 0.000000 15 C 2.738206 3.419054 1.087464 1.086401 0.000000 16 C 1.086401 1.087464 3.419082 2.738319 2.441819 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293384 1.847978 -0.000097 2 6 0 0.271092 1.467469 -0.000046 3 1 0 -1.337942 0.872734 1.293681 4 1 0 0.193711 1.383194 2.151546 5 1 0 0.194314 1.381520 -2.151576 6 1 0 -1.337552 0.871649 -1.293658 7 6 0 -0.271092 1.065645 -1.220878 8 6 0 -0.271479 1.066727 1.220941 9 1 0 -1.293384 -1.847978 -0.000097 10 6 0 -0.271092 -1.467469 -0.000046 11 1 0 1.337552 -0.871649 -1.293658 12 1 0 -0.194314 -1.381520 -2.151576 13 1 0 -0.193711 -1.383194 2.151546 14 1 0 1.337942 -0.872734 1.293681 15 6 0 0.271479 -1.066727 1.220941 16 6 0 0.271092 -1.065645 -1.220878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762969 3.6115215 2.2872949 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6205260521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.18D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000068 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554066937 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043374 -0.000000966 0.000006917 2 6 0.000098321 0.000053373 0.000174994 3 1 0.000007441 -0.000022976 0.000009281 4 1 -0.000017061 0.000062881 -0.000024925 5 1 -0.000043187 0.000098968 0.000023282 6 1 -0.000008595 0.000049045 -0.000023098 7 6 0.001429764 -0.006118516 -0.000088222 8 6 0.001497022 -0.005865300 -0.000078230 9 1 0.000043374 0.000000966 0.000006917 10 6 -0.000098321 -0.000053373 0.000174994 11 1 0.000008595 -0.000049045 -0.000023098 12 1 0.000043187 -0.000098968 0.000023282 13 1 0.000017061 -0.000062881 -0.000024925 14 1 -0.000007441 0.000022976 0.000009281 15 6 -0.001497022 0.005865300 -0.000078230 16 6 -0.001429764 0.006118516 -0.000088222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118516 RMS 0.001781888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006078086 RMS 0.000913577 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072007 RMS(Int)= 0.00013853 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293682 1.847769 0.000086 2 6 0 0.271329 1.467425 0.000035 3 1 0 -1.337411 0.871865 1.293647 4 1 0 0.194538 1.381488 2.151565 5 1 0 0.193934 1.383163 -2.151557 6 1 0 -1.337801 0.872951 -1.293692 7 6 0 -0.271307 1.066771 -1.220952 8 6 0 -0.270920 1.065689 1.220867 9 1 0 -1.293682 -1.847769 0.000086 10 6 0 -0.271329 -1.467425 0.000035 11 1 0 1.337801 -0.872951 -1.293692 12 1 0 -0.193934 -1.383163 -2.151557 13 1 0 -0.194538 -1.381488 2.151565 14 1 0 1.337411 -0.871865 1.293647 15 6 0 0.270920 -1.065689 1.220867 16 6 0 0.271307 -1.066771 -1.220952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090810 0.000000 3 H 3.090039 2.148527 0.000000 4 H 2.460569 2.154614 1.828279 0.000000 5 H 2.460665 2.154632 3.804717 4.303123 0.000000 6 H 3.090119 2.148588 2.587339 3.804795 1.828240 7 C 2.133092 1.394915 2.738206 3.419054 1.087464 8 C 2.133058 1.394940 1.086401 1.087464 3.419082 9 H 4.511259 3.666030 3.011913 4.155931 4.157102 10 C 3.666030 2.984597 2.877888 3.600336 3.601621 11 H 3.012992 2.878967 4.110409 4.273095 2.671032 12 H 4.157102 3.601621 4.273420 5.129432 2.793385 13 H 4.155931 3.600336 2.668292 2.790237 5.129432 14 H 3.011913 2.877888 3.193003 2.668292 4.273420 15 C 3.320329 2.811956 2.519155 2.619296 4.168459 16 C 3.321254 2.812998 3.559423 4.168182 2.621868 6 7 8 9 10 6 H 0.000000 7 C 1.086401 0.000000 8 C 2.738319 2.441819 0.000000 9 H 3.012992 3.321254 3.320329 0.000000 10 C 2.878967 2.812998 2.811956 1.090810 0.000000 11 H 3.194842 2.521317 3.559398 3.090119 2.148588 12 H 2.671032 2.621868 4.168459 2.460665 2.154632 13 H 4.273095 4.168182 2.619296 2.460569 2.154614 14 H 4.110409 3.559423 2.519155 3.090039 2.148527 15 C 3.559398 3.286925 2.199173 2.133058 1.394940 16 C 2.521317 2.201461 3.286925 2.133092 1.394915 11 12 13 14 15 11 H 0.000000 12 H 1.828240 0.000000 13 H 3.804795 4.303123 0.000000 14 H 2.587339 3.804717 1.828279 0.000000 15 C 2.738319 3.419082 1.087464 1.086401 0.000000 16 C 1.086401 1.087464 3.419054 2.738206 2.441819 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293384 1.847978 0.000097 2 6 0 0.271092 1.467469 0.000046 3 1 0 -1.337552 0.871649 1.293658 4 1 0 0.194314 1.381520 2.151576 5 1 0 0.193711 1.383194 -2.151546 6 1 0 -1.337942 0.872734 -1.293681 7 6 0 -0.271479 1.066727 -1.220941 8 6 0 -0.271092 1.065645 1.220878 9 1 0 -1.293384 -1.847978 0.000097 10 6 0 -0.271092 -1.467469 0.000046 11 1 0 1.337942 -0.872734 -1.293681 12 1 0 -0.193711 -1.383194 -2.151546 13 1 0 -0.194314 -1.381520 2.151576 14 1 0 1.337552 -0.871649 1.293658 15 6 0 0.271092 -1.065645 1.220878 16 6 0 0.271479 -1.066727 -1.220941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762969 3.6115215 2.2872949 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6205260521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.18D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).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 (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554066937 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043373 -0.000000966 -0.000006917 2 6 0.000098312 0.000053368 -0.000174990 3 1 -0.000008595 0.000049045 0.000023099 4 1 -0.000043187 0.000098968 -0.000023280 5 1 -0.000017062 0.000062881 0.000024925 6 1 0.000007442 -0.000022975 -0.000009282 7 6 0.001497026 -0.005865298 0.000078237 8 6 0.001429768 -0.006118509 0.000088209 9 1 0.000043373 0.000000966 -0.000006917 10 6 -0.000098312 -0.000053368 -0.000174990 11 1 -0.000007442 0.000022975 -0.000009282 12 1 0.000017062 -0.000062881 0.000024925 13 1 0.000043187 -0.000098968 -0.000023280 14 1 0.000008595 -0.000049045 0.000023099 15 6 -0.001429768 0.006118509 0.000088209 16 6 -0.001497026 0.005865298 0.000078237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118509 RMS 0.001781887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006078083 RMS 0.000913577 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02648 0.00760 0.01096 0.01689 0.02210 Eigenvalues --- 0.02263 0.03386 0.04467 0.05619 0.05866 Eigenvalues --- 0.06044 0.06066 0.06766 0.06884 0.07164 Eigenvalues --- 0.07777 0.07990 0.07995 0.08171 0.08176 Eigenvalues --- 0.09039 0.09074 0.11254 0.14055 0.14974 Eigenvalues --- 0.15294 0.17011 0.22067 0.34719 0.34719 Eigenvalues --- 0.35107 0.35107 0.35107 0.35107 0.35232 Eigenvalues --- 0.35232 0.35232 0.35232 0.42633 0.44966 Eigenvalues --- 0.46472 0.46496 Eigenvectors required to have negative eigenvalues: R9 R8 A6 A25 A12 1 -0.63130 0.62316 -0.11720 -0.11720 0.11498 A19 D39 D1 D35 D11 1 0.11498 0.08007 0.08007 0.07928 0.07928 RFO step: Lambda0=9.515297845D-08 Lambda=-3.55755228D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.03312996 RMS(Int)= 0.00120820 Iteration 2 RMS(Cart)= 0.00162518 RMS(Int)= 0.00016738 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016738 ClnCor: largest displacement from symmetrization is 2.03D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06133 -0.00003 0.00000 -0.00016 -0.00016 2.06117 R2 2.63603 0.00000 0.00000 0.00268 0.00268 2.63871 R3 2.63603 0.00000 0.00000 0.00381 0.00381 2.63984 R4 2.05300 -0.00001 0.00000 -0.00005 -0.00005 2.05295 R5 2.05501 -0.00001 0.00000 0.00031 0.00031 2.05532 R6 2.05501 -0.00001 0.00000 0.00030 0.00030 2.05531 R7 2.05300 -0.00001 0.00000 -0.00008 -0.00008 2.05292 R8 4.16050 -0.00614 0.00000 -0.20916 -0.20915 3.95135 R9 4.16050 -0.00614 0.00000 -0.20622 -0.20622 3.95428 R10 2.06133 -0.00003 0.00000 -0.00016 -0.00016 2.06117 R11 2.63603 0.00000 0.00000 0.00381 0.00381 2.63984 R12 2.63603 0.00000 0.00000 0.00268 0.00268 2.63871 R13 2.05300 -0.00001 0.00000 -0.00008 -0.00008 2.05292 R14 2.05501 -0.00001 0.00000 0.00030 0.00030 2.05531 R15 2.05501 -0.00001 0.00000 0.00031 0.00031 2.05532 R16 2.05300 -0.00001 0.00000 -0.00005 -0.00005 2.05295 A1 2.05415 0.00001 0.00000 0.00143 0.00136 2.05550 A2 2.05415 0.00001 0.00000 0.00156 0.00149 2.05563 A3 2.13190 0.00000 0.00000 -0.01315 -0.01365 2.11825 A4 2.09328 -0.00003 0.00000 -0.00711 -0.00733 2.08595 A5 2.08481 0.00001 0.00000 -0.00576 -0.00627 2.07854 A6 1.75474 -0.00001 0.00000 0.01777 0.01795 1.77269 A7 1.99832 0.00000 0.00000 -0.00719 -0.00746 1.99087 A8 1.74798 0.00005 0.00000 0.00790 0.00785 1.75583 A9 1.63986 0.00000 0.00000 0.01554 0.01556 1.65542 A10 2.08481 0.00001 0.00000 -0.00641 -0.00692 2.07789 A11 2.09328 -0.00003 0.00000 -0.00688 -0.00711 2.08617 A12 1.75474 -0.00001 0.00000 0.01747 0.01764 1.77238 A13 1.99832 0.00000 0.00000 -0.00745 -0.00774 1.99058 A14 1.63986 0.00000 0.00000 0.01678 0.01681 1.65667 A15 1.74798 0.00005 0.00000 0.00833 0.00828 1.75626 A16 2.05415 0.00001 0.00000 0.00156 0.00149 2.05563 A17 2.05415 0.00001 0.00000 0.00143 0.00136 2.05550 A18 2.13190 0.00000 0.00000 -0.01315 -0.01365 2.11825 A19 1.75474 -0.00001 0.00000 0.01747 0.01764 1.77238 A20 1.74798 0.00005 0.00000 0.00833 0.00828 1.75626 A21 1.63986 0.00000 0.00000 0.01678 0.01681 1.65667 A22 2.09328 -0.00003 0.00000 -0.00688 -0.00711 2.08617 A23 2.08481 0.00001 0.00000 -0.00641 -0.00692 2.07789 A24 1.99832 0.00000 0.00000 -0.00745 -0.00774 1.99058 A25 1.75474 -0.00001 0.00000 0.01777 0.01795 1.77269 A26 1.63986 0.00000 0.00000 0.01554 0.01556 1.65542 A27 1.74798 0.00005 0.00000 0.00790 0.00785 1.75583 A28 2.08481 0.00001 0.00000 -0.00576 -0.00627 2.07854 A29 2.09328 -0.00003 0.00000 -0.00711 -0.00733 2.08595 A30 1.99832 0.00000 0.00000 -0.00719 -0.00746 1.99087 D1 -0.29420 -0.00003 0.00000 -0.02590 -0.02582 -0.32002 D2 -2.92963 0.00001 0.00000 0.02040 0.02034 -2.90929 D3 1.59602 0.00002 0.00000 -0.00717 -0.00717 1.58885 D4 -3.11763 -0.00006 0.00000 0.01023 0.01023 -3.10741 D5 0.53013 -0.00002 0.00000 0.05653 0.05639 0.58652 D6 -1.22741 -0.00002 0.00000 0.02897 0.02888 -1.19853 D7 2.92963 -0.00001 0.00000 -0.02250 -0.02243 2.90719 D8 0.29420 0.00003 0.00000 0.02531 0.02523 0.31943 D9 -1.59602 -0.00002 0.00000 0.00616 0.00616 -1.58986 D10 -0.53013 0.00002 0.00000 -0.05865 -0.05851 -0.58864 D11 3.11763 0.00006 0.00000 -0.01084 -0.01085 3.10679 D12 1.22741 0.00002 0.00000 -0.02999 -0.02992 1.19749 D13 0.94572 0.00001 0.00000 0.00248 0.00237 0.94809 D14 -1.16512 0.00000 0.00000 0.00102 0.00090 -1.16422 D15 3.09767 -0.00001 0.00000 0.00352 0.00349 3.10116 D16 3.09767 -0.00001 0.00000 0.00352 0.00349 3.10116 D17 0.98682 -0.00001 0.00000 0.00207 0.00203 0.98885 D18 -1.03358 -0.00002 0.00000 0.00457 0.00461 -1.02896 D19 -1.16512 0.00000 0.00000 0.00102 0.00090 -1.16422 D20 3.00722 -0.00001 0.00000 -0.00043 -0.00056 3.00666 D21 0.98682 -0.00001 0.00000 0.00207 0.00203 0.98885 D22 -0.94572 -0.00001 0.00000 -0.00030 -0.00020 -0.94592 D23 -3.09767 0.00001 0.00000 -0.00165 -0.00161 -3.09928 D24 1.16512 0.00000 0.00000 0.00077 0.00088 1.16600 D25 1.16512 0.00000 0.00000 0.00077 0.00088 1.16600 D26 -0.98682 0.00001 0.00000 -0.00058 -0.00053 -0.98736 D27 -3.00722 0.00001 0.00000 0.00184 0.00196 -3.00527 D28 -3.09767 0.00001 0.00000 -0.00165 -0.00161 -3.09928 D29 1.03358 0.00002 0.00000 -0.00299 -0.00303 1.03055 D30 -0.98682 0.00001 0.00000 -0.00058 -0.00053 -0.98736 D31 -1.59602 -0.00002 0.00000 0.00616 0.00616 -1.58986 D32 0.29420 0.00003 0.00000 0.02531 0.02523 0.31943 D33 2.92963 -0.00001 0.00000 -0.02250 -0.02243 2.90719 D34 1.22741 0.00002 0.00000 -0.02999 -0.02992 1.19749 D35 3.11763 0.00006 0.00000 -0.01084 -0.01085 3.10679 D36 -0.53013 0.00002 0.00000 -0.05865 -0.05851 -0.58864 D37 1.59602 0.00002 0.00000 -0.00717 -0.00717 1.58885 D38 -2.92963 0.00001 0.00000 0.02040 0.02034 -2.90929 D39 -0.29420 -0.00003 0.00000 -0.02590 -0.02582 -0.32002 D40 -1.22741 -0.00002 0.00000 0.02897 0.02888 -1.19853 D41 0.53013 -0.00002 0.00000 0.05653 0.05639 0.58652 D42 -3.11763 -0.00006 0.00000 0.01023 0.01023 -3.10741 Item Value Threshold Converged? Maximum Force 0.006136 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.102302 0.001800 NO RMS Displacement 0.034701 0.001200 NO Predicted change in Energy=-1.823252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.296567 1.823454 -0.001026 2 6 0 0.275836 1.439020 -0.000435 3 1 0 -1.328295 0.836674 1.291694 4 1 0 0.201746 1.338408 2.148150 5 1 0 0.200351 1.337186 -2.148240 6 1 0 -1.328557 0.833559 -1.290545 7 6 0 -0.259565 1.012747 -1.217571 8 6 0 -0.258979 1.013697 1.217974 9 1 0 -1.296567 -1.823454 -0.001026 10 6 0 -0.275836 -1.439020 -0.000435 11 1 0 1.328557 -0.833559 -1.290545 12 1 0 -0.200351 -1.337186 -2.148240 13 1 0 -0.201746 -1.338408 2.148150 14 1 0 1.328295 -0.836674 1.291694 15 6 0 0.258979 -1.013697 1.217974 16 6 0 0.259565 -1.012747 -1.217571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090725 0.000000 3 H 3.087841 2.146079 0.000000 4 H 2.460256 2.152215 1.823809 0.000000 5 H 2.459404 2.151542 3.797422 4.296390 0.000000 6 H 3.087722 2.145937 2.582241 3.797542 1.823962 7 C 2.135129 1.396347 2.733057 3.412762 1.087624 8 C 2.135742 1.396942 1.086374 1.087627 3.412773 9 H 4.474850 3.621628 2.957772 4.106248 4.103771 10 C 3.621628 2.930436 2.820647 3.543812 3.542194 11 H 2.953574 2.817307 4.064050 4.220399 2.592416 12 H 4.103771 3.542194 4.222685 5.077347 2.704224 13 H 4.106248 3.543812 2.594920 2.707055 5.077347 14 H 2.957772 2.820647 3.139676 2.594920 4.222685 15 C 3.257603 2.738727 2.439006 2.530000 4.106273 16 C 3.255671 2.737307 3.498296 4.106014 2.528208 6 7 8 9 10 6 H 0.000000 7 C 1.086359 0.000000 8 C 2.732968 2.435545 0.000000 9 H 2.953574 3.255671 3.257603 0.000000 10 C 2.817307 2.737307 2.738727 1.090725 0.000000 11 H 3.136803 2.436453 3.496469 3.087722 2.145937 12 H 2.592416 2.528208 4.106273 2.459404 2.151542 13 H 4.220399 4.106014 2.530000 2.460256 2.152215 14 H 4.064050 3.498296 2.439006 3.087841 2.146079 15 C 3.496469 3.210490 2.092513 2.135742 1.396942 16 C 2.436453 2.090962 3.210490 2.135129 1.396347 11 12 13 14 15 11 H 0.000000 12 H 1.823962 0.000000 13 H 3.797542 4.296390 0.000000 14 H 2.582241 3.797422 1.823809 0.000000 15 C 2.732968 3.412773 1.087627 1.086374 0.000000 16 C 1.086359 1.087624 3.412762 2.733057 2.435545 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.284005 1.832322 -0.001019 2 6 0 0.265940 1.440882 -0.000428 3 1 0 -1.334014 0.827526 1.291701 4 1 0 0.192543 1.339763 2.148157 5 1 0 0.191156 1.338531 -2.148233 6 1 0 -1.334254 0.824409 -1.290538 7 6 0 -0.266519 1.010939 -1.217564 8 6 0 -0.265940 1.011893 1.217981 9 1 0 -1.284005 -1.832322 -0.001019 10 6 0 -0.265940 -1.440882 -0.000428 11 1 0 1.334254 -0.824409 -1.290538 12 1 0 -0.191156 -1.338531 -2.148233 13 1 0 -0.192543 -1.339763 2.148157 14 1 0 1.334014 -0.827526 1.291701 15 6 0 0.265940 -1.011893 1.217981 16 6 0 0.266519 -1.010939 -1.217564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044590 3.8454380 2.3811680 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4275815892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.07D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002691 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555925171 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004658 -0.000177471 0.000014312 2 6 0.000522023 0.003779518 0.000430327 3 1 -0.000507151 0.000999496 0.000281424 4 1 -0.000234817 0.000666042 0.000300501 5 1 -0.000273356 0.000668125 -0.000326471 6 1 -0.000531954 0.001136875 -0.000280816 7 6 0.000648882 -0.005167022 -0.001218053 8 6 0.000855309 -0.005074709 0.000798777 9 1 -0.000004658 0.000177471 0.000014312 10 6 -0.000522023 -0.003779518 0.000430327 11 1 0.000531954 -0.001136875 -0.000280816 12 1 0.000273356 -0.000668125 -0.000326471 13 1 0.000234817 -0.000666042 0.000300501 14 1 0.000507151 -0.000999496 0.000281424 15 6 -0.000855309 0.005074709 0.000798777 16 6 -0.000648882 0.005167022 -0.001218053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167022 RMS 0.001764295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286941 RMS 0.000609933 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02633 0.00735 0.00786 0.01670 0.02221 Eigenvalues --- 0.02290 0.03383 0.04404 0.05789 0.05866 Eigenvalues --- 0.06004 0.06095 0.06917 0.07006 0.07051 Eigenvalues --- 0.07712 0.08005 0.08012 0.08237 0.08289 Eigenvalues --- 0.08979 0.09195 0.11405 0.14291 0.14775 Eigenvalues --- 0.15121 0.17027 0.22078 0.34719 0.34719 Eigenvalues --- 0.35107 0.35107 0.35107 0.35109 0.35232 Eigenvalues --- 0.35232 0.35232 0.35233 0.42505 0.44834 Eigenvalues --- 0.46472 0.46529 Eigenvectors required to have negative eigenvalues: R9 R8 A6 A25 A12 1 -0.63227 0.62360 -0.11696 -0.11696 0.11474 A19 D39 D1 D35 D11 1 0.11474 0.07864 0.07864 0.07777 0.07777 RFO step: Lambda0=1.528652500D-08 Lambda=-1.60594138D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.02625270 RMS(Int)= 0.00074907 Iteration 2 RMS(Cart)= 0.00055299 RMS(Int)= 0.00052060 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00052060 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06117 -0.00005 0.00000 -0.00035 -0.00035 2.06082 R2 2.63871 0.00229 0.00000 0.01259 0.01259 2.65130 R3 2.63984 0.00182 0.00000 0.01187 0.01188 2.65171 R4 2.05295 0.00035 0.00000 0.00202 0.00202 2.05497 R5 2.05532 0.00036 0.00000 0.00244 0.00244 2.05776 R6 2.05531 0.00037 0.00000 0.00248 0.00248 2.05779 R7 2.05292 0.00035 0.00000 0.00198 0.00198 2.05490 R8 3.95135 -0.00151 0.00000 -0.19585 -0.19585 3.75550 R9 3.95428 -0.00169 0.00000 -0.19685 -0.19686 3.75742 R10 2.06117 -0.00005 0.00000 -0.00035 -0.00035 2.06082 R11 2.63984 0.00182 0.00000 0.01187 0.01188 2.65171 R12 2.63871 0.00229 0.00000 0.01259 0.01259 2.65130 R13 2.05292 0.00035 0.00000 0.00198 0.00198 2.05490 R14 2.05531 0.00037 0.00000 0.00248 0.00248 2.05779 R15 2.05532 0.00036 0.00000 0.00244 0.00244 2.05776 R16 2.05295 0.00035 0.00000 0.00202 0.00202 2.05497 A1 2.05550 0.00005 0.00000 -0.00090 -0.00117 2.05434 A2 2.05563 0.00001 0.00000 -0.00128 -0.00153 2.05410 A3 2.11825 -0.00019 0.00000 -0.01721 -0.01857 2.09968 A4 2.08595 -0.00016 0.00000 -0.01166 -0.01243 2.07351 A5 2.07854 -0.00018 0.00000 -0.01263 -0.01420 2.06434 A6 1.77269 0.00012 0.00000 0.02799 0.02835 1.80103 A7 1.99087 -0.00024 0.00000 -0.01723 -0.01827 1.97260 A8 1.75583 0.00036 0.00000 0.01743 0.01735 1.77317 A9 1.65542 0.00063 0.00000 0.03295 0.03305 1.68848 A10 2.07789 -0.00012 0.00000 -0.01226 -0.01381 2.06407 A11 2.08617 -0.00023 0.00000 -0.01220 -0.01297 2.07320 A12 1.77238 0.00022 0.00000 0.02819 0.02856 1.80094 A13 1.99058 -0.00020 0.00000 -0.01691 -0.01793 1.97265 A14 1.65667 0.00049 0.00000 0.03241 0.03250 1.68917 A15 1.75626 0.00034 0.00000 0.01730 0.01723 1.77349 A16 2.05563 0.00001 0.00000 -0.00128 -0.00153 2.05410 A17 2.05550 0.00005 0.00000 -0.00090 -0.00117 2.05434 A18 2.11825 -0.00019 0.00000 -0.01721 -0.01857 2.09968 A19 1.77238 0.00022 0.00000 0.02819 0.02856 1.80094 A20 1.75626 0.00034 0.00000 0.01730 0.01723 1.77349 A21 1.65667 0.00049 0.00000 0.03241 0.03250 1.68917 A22 2.08617 -0.00023 0.00000 -0.01220 -0.01297 2.07320 A23 2.07789 -0.00012 0.00000 -0.01226 -0.01381 2.06407 A24 1.99058 -0.00020 0.00000 -0.01691 -0.01793 1.97265 A25 1.77269 0.00012 0.00000 0.02799 0.02835 1.80103 A26 1.65542 0.00063 0.00000 0.03295 0.03305 1.68848 A27 1.75583 0.00036 0.00000 0.01743 0.01735 1.77317 A28 2.07854 -0.00018 0.00000 -0.01263 -0.01420 2.06434 A29 2.08595 -0.00016 0.00000 -0.01166 -0.01243 2.07351 A30 1.99087 -0.00024 0.00000 -0.01723 -0.01827 1.97260 D1 -0.32002 -0.00061 0.00000 -0.04876 -0.04845 -0.36848 D2 -2.90929 0.00060 0.00000 0.03875 0.03844 -2.87085 D3 1.58885 -0.00016 0.00000 -0.01350 -0.01347 1.57538 D4 -3.10741 -0.00021 0.00000 0.01291 0.01301 -3.09439 D5 0.58652 0.00100 0.00000 0.10043 0.09990 0.68642 D6 -1.19853 0.00024 0.00000 0.04817 0.04800 -1.15053 D7 2.90719 -0.00055 0.00000 -0.03822 -0.03792 2.86927 D8 0.31943 0.00060 0.00000 0.04865 0.04832 0.36776 D9 -1.58986 0.00013 0.00000 0.01362 0.01357 -1.57629 D10 -0.58864 -0.00094 0.00000 -0.09982 -0.09931 -0.68794 D11 3.10679 0.00021 0.00000 -0.01296 -0.01306 3.09373 D12 1.19749 -0.00026 0.00000 -0.04799 -0.04781 1.14968 D13 0.94809 0.00004 0.00000 -0.00381 -0.00405 0.94404 D14 -1.16422 0.00002 0.00000 -0.00639 -0.00668 -1.17090 D15 3.10116 0.00004 0.00000 0.00004 -0.00003 3.10113 D16 3.10116 0.00004 0.00000 0.00004 -0.00003 3.10113 D17 0.98885 0.00001 0.00000 -0.00253 -0.00267 0.98618 D18 -1.02896 0.00004 0.00000 0.00389 0.00398 -1.02498 D19 -1.16422 0.00002 0.00000 -0.00639 -0.00668 -1.17090 D20 3.00666 -0.00001 0.00000 -0.00896 -0.00932 2.99734 D21 0.98885 0.00001 0.00000 -0.00253 -0.00267 0.98618 D22 -0.94592 -0.00011 0.00000 0.00333 0.00356 -0.94236 D23 -3.09928 -0.00007 0.00000 0.00002 0.00009 -3.09919 D24 1.16600 -0.00004 0.00000 0.00622 0.00652 1.17252 D25 1.16600 -0.00004 0.00000 0.00622 0.00652 1.17252 D26 -0.98736 0.00000 0.00000 0.00292 0.00305 -0.98431 D27 -3.00527 0.00003 0.00000 0.00912 0.00947 -2.99579 D28 -3.09928 -0.00007 0.00000 0.00002 0.00009 -3.09919 D29 1.03055 -0.00003 0.00000 -0.00328 -0.00338 1.02717 D30 -0.98736 0.00000 0.00000 0.00292 0.00305 -0.98431 D31 -1.58986 0.00013 0.00000 0.01362 0.01357 -1.57629 D32 0.31943 0.00060 0.00000 0.04865 0.04832 0.36776 D33 2.90719 -0.00055 0.00000 -0.03822 -0.03792 2.86927 D34 1.19749 -0.00026 0.00000 -0.04799 -0.04781 1.14968 D35 3.10679 0.00021 0.00000 -0.01296 -0.01306 3.09373 D36 -0.58864 -0.00094 0.00000 -0.09982 -0.09931 -0.68794 D37 1.58885 -0.00016 0.00000 -0.01350 -0.01347 1.57538 D38 -2.90929 0.00060 0.00000 0.03875 0.03844 -2.87085 D39 -0.32002 -0.00061 0.00000 -0.04876 -0.04845 -0.36848 D40 -1.19853 0.00024 0.00000 0.04817 0.04800 -1.15053 D41 0.58652 0.00100 0.00000 0.10043 0.09990 0.68642 D42 -3.10741 -0.00021 0.00000 0.01291 0.01301 -3.09439 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.095774 0.001800 NO RMS Displacement 0.026240 0.001200 NO Predicted change in Energy=-9.087756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.294176 1.813318 -0.000518 2 6 0 0.274305 1.427128 -0.000269 3 1 0 -1.322047 0.819919 1.295737 4 1 0 0.206233 1.305519 2.146106 5 1 0 0.204589 1.304596 -2.146552 6 1 0 -1.322413 0.817746 -1.294705 7 6 0 -0.247477 0.962350 -1.216884 8 6 0 -0.246934 0.963016 1.217087 9 1 0 -1.294176 -1.813318 -0.000518 10 6 0 -0.274305 -1.427128 -0.000269 11 1 0 1.322413 -0.817746 -1.294705 12 1 0 -0.204589 -1.304596 -2.146552 13 1 0 -0.206233 -1.305519 2.146106 14 1 0 1.322047 -0.819919 1.295737 15 6 0 0.246934 -0.963016 1.217087 16 6 0 0.247477 -0.962350 -1.216884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090541 0.000000 3 H 3.084111 2.143985 0.000000 4 H 2.459568 2.150895 1.815096 0.000000 5 H 2.459972 2.150908 3.796694 4.292659 0.000000 6 H 3.084254 2.143926 2.590443 3.796559 1.815048 7 C 2.140184 1.403007 2.736467 3.410766 1.088934 8 C 2.140233 1.403227 1.087442 1.088919 3.410955 9 H 4.455565 3.600087 2.935131 4.072636 4.071013 10 C 3.600087 2.906502 2.797609 3.507877 3.506877 11 H 2.932272 2.795273 4.047901 4.194436 2.545487 12 H 4.071013 3.506877 4.196621 5.040673 2.641080 13 H 4.072636 3.507877 2.546694 2.643415 5.040673 14 H 2.935131 2.797609 3.111318 2.546694 4.196621 15 C 3.207383 2.682441 2.376287 2.451730 4.056836 16 C 3.206160 2.681507 3.457333 4.056431 2.450544 6 7 8 9 10 6 H 0.000000 7 C 1.087406 0.000000 8 C 2.736212 2.433971 0.000000 9 H 2.932272 3.206160 3.207383 0.000000 10 C 2.795273 2.681507 2.682441 1.090541 0.000000 11 H 3.109652 2.374732 3.455873 3.084254 2.143926 12 H 2.545487 2.450544 4.056836 2.459972 2.150908 13 H 4.194436 4.056431 2.451730 2.459568 2.150895 14 H 4.047901 3.457333 2.376287 3.084111 2.143985 15 C 3.455873 3.142561 1.988341 2.140233 1.403227 16 C 2.374732 1.987323 3.142561 2.140184 1.403007 11 12 13 14 15 11 H 0.000000 12 H 1.815048 0.000000 13 H 3.796559 4.292659 0.000000 14 H 2.590443 3.796694 1.815096 0.000000 15 C 2.736212 3.410955 1.088919 1.087442 0.000000 16 C 1.087406 1.088934 3.410766 2.736467 2.433971 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273327 1.828019 -0.000504 2 6 0 0.257945 1.430176 -0.000255 3 1 0 -1.331349 0.804727 1.295751 4 1 0 0.191270 1.307795 2.146121 5 1 0 0.189637 1.306853 -2.146538 6 1 0 -1.331690 0.802549 -1.294691 7 6 0 -0.258481 0.959453 -1.216870 8 6 0 -0.257945 0.960125 1.217101 9 1 0 -1.273327 -1.828019 -0.000504 10 6 0 -0.257945 -1.430176 -0.000255 11 1 0 1.331690 -0.802549 -1.294691 12 1 0 -0.189637 -1.306853 -2.146538 13 1 0 -0.191270 -1.307795 2.146121 14 1 0 1.331349 -0.804727 1.295751 15 6 0 0.257945 -0.960125 1.217101 16 6 0 0.258481 -0.959453 -1.216870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5222397 4.0464356 2.4534162 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5664133565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002333 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556846176 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000097474 -0.000170293 -0.000014457 2 6 0.001106598 0.002796587 0.000188787 3 1 -0.000541786 0.000810264 0.000302477 4 1 -0.000200309 0.000778678 0.000136000 5 1 -0.000200205 0.000799202 -0.000118079 6 1 -0.000579990 0.000907855 -0.000295973 7 6 -0.000417571 -0.002035407 -0.001085262 8 6 -0.000328902 -0.001952157 0.000886507 9 1 -0.000097474 0.000170293 -0.000014457 10 6 -0.001106598 -0.002796587 0.000188787 11 1 0.000579990 -0.000907855 -0.000295973 12 1 0.000200205 -0.000799202 -0.000118079 13 1 0.000200309 -0.000778678 0.000136000 14 1 0.000541786 -0.000810264 0.000302477 15 6 0.000328902 0.001952157 0.000886507 16 6 0.000417571 0.002035407 -0.001085262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796587 RMS 0.000978249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975619 RMS 0.000534687 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02598 0.00751 0.00802 0.01652 0.02241 Eigenvalues --- 0.02343 0.03391 0.04284 0.05823 0.05848 Eigenvalues --- 0.05871 0.06187 0.06902 0.07063 0.07201 Eigenvalues --- 0.07587 0.08048 0.08062 0.08352 0.08375 Eigenvalues --- 0.08879 0.09397 0.11670 0.14438 0.14671 Eigenvalues --- 0.14801 0.17077 0.22094 0.34719 0.34719 Eigenvalues --- 0.35107 0.35107 0.35107 0.35108 0.35232 Eigenvalues --- 0.35232 0.35232 0.35233 0.42462 0.44736 Eigenvalues --- 0.46472 0.46512 Eigenvectors required to have negative eigenvalues: R9 R8 A6 A25 A12 1 -0.63354 0.62548 -0.11647 -0.11647 0.11412 A19 D39 D1 D35 D11 1 0.11412 0.07564 0.07564 0.07460 0.07460 RFO step: Lambda0=2.532477894D-09 Lambda=-2.39705956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539636 RMS(Int)= 0.00011478 Iteration 2 RMS(Cart)= 0.00008494 RMS(Int)= 0.00008491 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008491 ClnCor: largest displacement from symmetrization is 1.35D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00003 0.00000 0.00006 0.00006 2.06089 R2 2.65130 0.00198 0.00000 0.00703 0.00703 2.65833 R3 2.65171 0.00179 0.00000 0.00669 0.00669 2.65841 R4 2.05497 0.00045 0.00000 0.00189 0.00189 2.05686 R5 2.05776 0.00028 0.00000 0.00133 0.00133 2.05909 R6 2.05779 0.00027 0.00000 0.00130 0.00130 2.05909 R7 2.05490 0.00047 0.00000 0.00196 0.00196 2.05686 R8 3.75550 0.00112 0.00000 -0.03232 -0.03232 3.72318 R9 3.75742 0.00102 0.00000 -0.03436 -0.03436 3.72306 R10 2.06082 0.00003 0.00000 0.00006 0.00006 2.06089 R11 2.65171 0.00179 0.00000 0.00669 0.00669 2.65841 R12 2.65130 0.00198 0.00000 0.00703 0.00703 2.65833 R13 2.05490 0.00047 0.00000 0.00196 0.00196 2.05686 R14 2.05779 0.00027 0.00000 0.00130 0.00130 2.05909 R15 2.05776 0.00028 0.00000 0.00133 0.00133 2.05909 R16 2.05497 0.00045 0.00000 0.00189 0.00189 2.05686 A1 2.05434 0.00005 0.00000 -0.00139 -0.00144 2.05290 A2 2.05410 0.00007 0.00000 -0.00125 -0.00130 2.05280 A3 2.09968 -0.00018 0.00000 -0.00541 -0.00555 2.09413 A4 2.07351 -0.00030 0.00000 -0.00760 -0.00775 2.06577 A5 2.06434 -0.00012 0.00000 -0.00478 -0.00502 2.05932 A6 1.80103 0.00003 0.00000 0.00833 0.00837 1.80940 A7 1.97260 -0.00020 0.00000 -0.00842 -0.00865 1.96395 A8 1.77317 0.00044 0.00000 0.01027 0.01029 1.78346 A9 1.68848 0.00059 0.00000 0.01588 0.01589 1.70437 A10 2.06407 -0.00009 0.00000 -0.00440 -0.00463 2.05944 A11 2.07320 -0.00031 0.00000 -0.00753 -0.00767 2.06553 A12 1.80094 0.00008 0.00000 0.00861 0.00864 1.80958 A13 1.97265 -0.00019 0.00000 -0.00839 -0.00861 1.96405 A14 1.68917 0.00051 0.00000 0.01510 0.01511 1.70428 A15 1.77349 0.00041 0.00000 0.00989 0.00991 1.78340 A16 2.05410 0.00007 0.00000 -0.00125 -0.00130 2.05280 A17 2.05434 0.00005 0.00000 -0.00139 -0.00144 2.05290 A18 2.09968 -0.00018 0.00000 -0.00541 -0.00555 2.09413 A19 1.80094 0.00008 0.00000 0.00861 0.00864 1.80958 A20 1.77349 0.00041 0.00000 0.00989 0.00991 1.78340 A21 1.68917 0.00051 0.00000 0.01510 0.01511 1.70428 A22 2.07320 -0.00031 0.00000 -0.00753 -0.00767 2.06553 A23 2.06407 -0.00009 0.00000 -0.00440 -0.00463 2.05944 A24 1.97265 -0.00019 0.00000 -0.00839 -0.00861 1.96405 A25 1.80103 0.00003 0.00000 0.00833 0.00837 1.80940 A26 1.68848 0.00059 0.00000 0.01588 0.01589 1.70437 A27 1.77317 0.00044 0.00000 0.01027 0.01029 1.78346 A28 2.06434 -0.00012 0.00000 -0.00478 -0.00502 2.05932 A29 2.07351 -0.00030 0.00000 -0.00760 -0.00775 2.06577 A30 1.97260 -0.00020 0.00000 -0.00842 -0.00865 1.96395 D1 -0.36848 -0.00056 0.00000 -0.02175 -0.02167 -0.39015 D2 -2.87085 0.00054 0.00000 0.01543 0.01537 -2.85548 D3 1.57538 -0.00014 0.00000 -0.00695 -0.00695 1.56843 D4 -3.09439 -0.00041 0.00000 -0.00028 -0.00023 -3.09462 D5 0.68642 0.00069 0.00000 0.03690 0.03682 0.72324 D6 -1.15053 0.00001 0.00000 0.01452 0.01450 -1.13604 D7 2.86927 -0.00048 0.00000 -0.01426 -0.01420 2.85507 D8 0.36776 0.00055 0.00000 0.02205 0.02198 0.38973 D9 -1.57629 0.00014 0.00000 0.00751 0.00751 -1.56878 D10 -0.68794 -0.00064 0.00000 -0.03575 -0.03568 -0.72362 D11 3.09373 0.00040 0.00000 0.00055 0.00050 3.09423 D12 1.14968 -0.00001 0.00000 -0.01399 -0.01397 1.13571 D13 0.94404 0.00014 0.00000 -0.00215 -0.00215 0.94189 D14 -1.17090 0.00006 0.00000 -0.00488 -0.00489 -1.17579 D15 3.10113 0.00000 0.00000 -0.00290 -0.00291 3.09822 D16 3.10113 0.00000 0.00000 -0.00290 -0.00291 3.09822 D17 0.98618 -0.00008 0.00000 -0.00563 -0.00564 0.98054 D18 -1.02498 -0.00014 0.00000 -0.00364 -0.00366 -1.02863 D19 -1.17090 0.00006 0.00000 -0.00488 -0.00489 -1.17579 D20 2.99734 -0.00002 0.00000 -0.00761 -0.00763 2.98971 D21 0.98618 -0.00008 0.00000 -0.00563 -0.00564 0.98054 D22 -0.94236 -0.00016 0.00000 0.00124 0.00124 -0.94111 D23 -3.09919 -0.00002 0.00000 0.00195 0.00196 -3.09723 D24 1.17252 -0.00006 0.00000 0.00419 0.00421 1.17673 D25 1.17252 -0.00006 0.00000 0.00419 0.00421 1.17673 D26 -0.98431 0.00008 0.00000 0.00491 0.00492 -0.97939 D27 -2.99579 0.00004 0.00000 0.00715 0.00718 -2.98862 D28 -3.09919 -0.00002 0.00000 0.00195 0.00196 -3.09723 D29 1.02717 0.00011 0.00000 0.00267 0.00267 1.02985 D30 -0.98431 0.00008 0.00000 0.00491 0.00492 -0.97939 D31 -1.57629 0.00014 0.00000 0.00751 0.00751 -1.56878 D32 0.36776 0.00055 0.00000 0.02205 0.02198 0.38973 D33 2.86927 -0.00048 0.00000 -0.01426 -0.01420 2.85507 D34 1.14968 -0.00001 0.00000 -0.01399 -0.01397 1.13571 D35 3.09373 0.00040 0.00000 0.00055 0.00050 3.09423 D36 -0.68794 -0.00064 0.00000 -0.03575 -0.03568 -0.72362 D37 1.57538 -0.00014 0.00000 -0.00695 -0.00695 1.56843 D38 -2.87085 0.00054 0.00000 0.01543 0.01537 -2.85548 D39 -0.36848 -0.00056 0.00000 -0.02175 -0.02167 -0.39015 D40 -1.15053 0.00001 0.00000 0.01452 0.01450 -1.13604 D41 0.68642 0.00069 0.00000 0.03690 0.03682 0.72324 D42 -3.09439 -0.00041 0.00000 -0.00028 -0.00023 -3.09462 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.017119 0.001800 NO RMS Displacement 0.005401 0.001200 NO Predicted change in Energy=-1.203877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.292098 1.815063 -0.000217 2 6 0 0.271492 1.430721 -0.000105 3 1 0 -1.323407 0.826001 1.300623 4 1 0 0.204956 1.307413 2.145174 5 1 0 0.203906 1.307437 -2.145466 6 1 0 -1.323773 0.825636 -1.300021 7 6 0 -0.246014 0.953897 -1.218178 8 6 0 -0.245659 0.953957 1.218192 9 1 0 -1.292098 -1.815063 -0.000217 10 6 0 -0.271492 -1.430721 -0.000105 11 1 0 1.323773 -0.825636 -1.300021 12 1 0 -0.203906 -1.307437 -2.145466 13 1 0 -0.204956 -1.307413 2.145174 14 1 0 1.323407 -0.826001 1.300623 15 6 0 0.245659 -0.953957 1.218192 16 6 0 0.246014 -0.953897 -1.218178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090575 0.000000 3 H 3.084038 2.145060 0.000000 4 H 2.458106 2.149850 1.811330 0.000000 5 H 2.458442 2.149963 3.800000 4.290640 0.000000 6 H 3.084029 2.144943 2.600645 3.799801 1.811273 7 C 2.142621 1.406725 2.742534 3.411816 1.089624 8 C 2.142596 1.406768 1.088443 1.089625 3.411928 9 H 4.455993 3.602766 2.944212 4.073540 4.073098 10 C 3.602766 2.912504 2.809130 3.510926 3.510853 11 H 2.943431 2.808597 4.061873 4.203691 2.553210 12 H 4.073098 3.510853 4.204803 5.041250 2.646485 13 H 4.073540 3.510926 2.552578 2.646761 5.041250 14 H 2.944212 2.809130 3.120053 2.552578 4.204803 15 C 3.201097 2.677984 2.374239 2.444329 4.053374 16 C 3.200760 2.677826 3.460561 4.053067 2.444437 6 7 8 9 10 6 H 0.000000 7 C 1.088445 0.000000 8 C 2.742297 2.436370 0.000000 9 H 2.943431 3.200760 3.201097 0.000000 10 C 2.808597 2.677826 2.677984 1.090575 0.000000 11 H 3.120287 2.374377 3.459980 3.084029 2.144943 12 H 2.553210 2.444437 4.053374 2.458442 2.149963 13 H 4.203691 4.053067 2.444329 2.458106 2.149850 14 H 4.061873 3.460561 2.374239 3.084038 2.145060 15 C 3.459980 3.133297 1.970159 2.142596 1.406768 16 C 2.374377 1.970221 3.133297 2.142621 1.406725 11 12 13 14 15 11 H 0.000000 12 H 1.811273 0.000000 13 H 3.799801 4.290640 0.000000 14 H 2.600645 3.800000 1.811330 0.000000 15 C 2.742297 3.411928 1.089625 1.088443 0.000000 16 C 1.088445 1.089624 3.411816 2.742534 2.436370 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.272360 1.828953 -0.000197 2 6 0 0.255978 1.433578 -0.000085 3 1 0 -1.332276 0.811617 1.300643 4 1 0 0.190782 1.309557 2.145194 5 1 0 0.189731 1.309569 -2.145446 6 1 0 -1.332639 0.811248 -1.300001 7 6 0 -0.256333 0.951177 -1.218158 8 6 0 -0.255978 0.951240 1.218212 9 1 0 -1.272360 -1.828953 -0.000197 10 6 0 -0.255978 -1.433578 -0.000085 11 1 0 1.332639 -0.811248 -1.300001 12 1 0 -0.189731 -1.309569 -2.145446 13 1 0 -0.190782 -1.309557 2.145194 14 1 0 1.332276 -0.811617 1.300643 15 6 0 0.255978 -0.951240 1.218212 16 6 0 0.256333 -0.951177 -1.218158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178153 4.0640822 2.4569889 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6016323453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000134 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556976129 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024459 -0.000060070 -0.000004930 2 6 0.000638636 0.000051243 0.000015543 3 1 -0.000084927 -0.000001483 0.000014125 4 1 -0.000006016 0.000257150 0.000057730 5 1 0.000012799 0.000256309 -0.000048262 6 1 -0.000084430 -0.000008864 -0.000018971 7 6 -0.000309737 -0.000313455 -0.000351469 8 6 -0.000287289 -0.000320804 0.000336235 9 1 -0.000024459 0.000060070 -0.000004930 10 6 -0.000638636 -0.000051243 0.000015543 11 1 0.000084430 0.000008864 -0.000018971 12 1 -0.000012799 -0.000256309 -0.000048262 13 1 0.000006016 -0.000257150 0.000057730 14 1 0.000084927 0.000001483 0.000014125 15 6 0.000287289 0.000320804 0.000336235 16 6 0.000309737 0.000313455 -0.000351469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638636 RMS 0.000222096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482348 RMS 0.000127809 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02581 0.00781 0.00806 0.01642 0.02248 Eigenvalues --- 0.02359 0.03400 0.04243 0.05799 0.05823 Eigenvalues --- 0.05911 0.06225 0.06868 0.07038 0.07304 Eigenvalues --- 0.07540 0.08059 0.08078 0.08304 0.08426 Eigenvalues --- 0.08857 0.09464 0.11768 0.14321 0.14683 Eigenvalues --- 0.14789 0.17094 0.22097 0.34719 0.34719 Eigenvalues --- 0.35104 0.35107 0.35107 0.35107 0.35228 Eigenvalues --- 0.35232 0.35232 0.35232 0.42485 0.44724 Eigenvalues --- 0.46427 0.46472 Eigenvectors required to have negative eigenvalues: R9 R8 A6 A25 A12 1 -0.63437 0.62609 -0.11616 -0.11616 0.11381 A19 D39 D1 D35 D11 1 0.11381 0.07401 0.07401 0.07307 0.07307 RFO step: Lambda0=1.633481423D-10 Lambda=-1.06164619D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143914 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 ClnCor: largest displacement from symmetrization is 1.11D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06089 0.00000 0.00000 -0.00001 -0.00001 2.06088 R2 2.65833 0.00048 0.00000 0.00161 0.00161 2.65994 R3 2.65841 0.00047 0.00000 0.00155 0.00155 2.65996 R4 2.05686 0.00009 0.00000 0.00036 0.00036 2.05722 R5 2.05909 0.00013 0.00000 0.00049 0.00049 2.05958 R6 2.05909 0.00013 0.00000 0.00049 0.00049 2.05958 R7 2.05686 0.00009 0.00000 0.00036 0.00036 2.05723 R8 3.72318 -0.00005 0.00000 -0.00802 -0.00802 3.71515 R9 3.72306 -0.00005 0.00000 -0.00788 -0.00788 3.71518 R10 2.06089 0.00000 0.00000 -0.00001 -0.00001 2.06088 R11 2.65841 0.00047 0.00000 0.00155 0.00155 2.65996 R12 2.65833 0.00048 0.00000 0.00161 0.00161 2.65994 R13 2.05686 0.00009 0.00000 0.00036 0.00036 2.05723 R14 2.05909 0.00013 0.00000 0.00049 0.00049 2.05958 R15 2.05909 0.00013 0.00000 0.00049 0.00049 2.05958 R16 2.05686 0.00009 0.00000 0.00036 0.00036 2.05722 A1 2.05290 -0.00001 0.00000 0.00000 0.00000 2.05291 A2 2.05280 0.00000 0.00000 0.00005 0.00005 2.05286 A3 2.09413 0.00005 0.00000 -0.00041 -0.00041 2.09372 A4 2.06577 -0.00007 0.00000 -0.00174 -0.00174 2.06403 A5 2.05932 0.00000 0.00000 -0.00026 -0.00026 2.05906 A6 1.80940 -0.00007 0.00000 -0.00009 -0.00009 1.80932 A7 1.96395 -0.00001 0.00000 -0.00094 -0.00094 1.96301 A8 1.78346 0.00014 0.00000 0.00280 0.00281 1.78626 A9 1.70437 0.00006 0.00000 0.00200 0.00200 1.70637 A10 2.05944 0.00000 0.00000 -0.00035 -0.00035 2.05909 A11 2.06553 -0.00006 0.00000 -0.00157 -0.00157 2.06395 A12 1.80958 -0.00007 0.00000 -0.00021 -0.00021 1.80937 A13 1.96405 -0.00002 0.00000 -0.00101 -0.00102 1.96303 A14 1.70428 0.00006 0.00000 0.00208 0.00208 1.70635 A15 1.78340 0.00014 0.00000 0.00285 0.00285 1.78625 A16 2.05280 0.00000 0.00000 0.00005 0.00005 2.05286 A17 2.05290 -0.00001 0.00000 0.00000 0.00000 2.05291 A18 2.09413 0.00005 0.00000 -0.00041 -0.00041 2.09372 A19 1.80958 -0.00007 0.00000 -0.00021 -0.00021 1.80937 A20 1.78340 0.00014 0.00000 0.00285 0.00285 1.78625 A21 1.70428 0.00006 0.00000 0.00208 0.00208 1.70635 A22 2.06553 -0.00006 0.00000 -0.00157 -0.00157 2.06395 A23 2.05944 0.00000 0.00000 -0.00035 -0.00035 2.05909 A24 1.96405 -0.00002 0.00000 -0.00101 -0.00102 1.96303 A25 1.80940 -0.00007 0.00000 -0.00009 -0.00009 1.80932 A26 1.70437 0.00006 0.00000 0.00200 0.00200 1.70637 A27 1.78346 0.00014 0.00000 0.00280 0.00281 1.78626 A28 2.05932 0.00000 0.00000 -0.00026 -0.00026 2.05906 A29 2.06577 -0.00007 0.00000 -0.00174 -0.00174 2.06403 A30 1.96395 -0.00001 0.00000 -0.00094 -0.00094 1.96301 D1 -0.39015 -0.00009 0.00000 -0.00384 -0.00384 -0.39399 D2 -2.85548 0.00003 0.00000 0.00098 0.00098 -2.85450 D3 1.56843 0.00000 0.00000 -0.00127 -0.00127 1.56716 D4 -3.09462 -0.00020 0.00000 -0.00299 -0.00299 -3.09761 D5 0.72324 -0.00009 0.00000 0.00183 0.00183 0.72506 D6 -1.13604 -0.00011 0.00000 -0.00042 -0.00042 -1.13646 D7 2.85507 -0.00003 0.00000 -0.00076 -0.00075 2.85432 D8 0.38973 0.00009 0.00000 0.00410 0.00409 0.39383 D9 -1.56878 0.00000 0.00000 0.00147 0.00147 -1.56731 D10 -0.72362 0.00008 0.00000 -0.00162 -0.00162 -0.72524 D11 3.09423 0.00020 0.00000 0.00323 0.00323 3.09746 D12 1.13571 0.00011 0.00000 0.00061 0.00061 1.13632 D13 0.94189 0.00001 0.00000 0.00037 0.00037 0.94226 D14 -1.17579 0.00001 0.00000 -0.00006 -0.00006 -1.17585 D15 3.09822 -0.00003 0.00000 -0.00037 -0.00038 3.09784 D16 3.09822 -0.00003 0.00000 -0.00037 -0.00038 3.09784 D17 0.98054 -0.00004 0.00000 -0.00081 -0.00081 0.97973 D18 -1.02863 -0.00008 0.00000 -0.00112 -0.00112 -1.02976 D19 -1.17579 0.00001 0.00000 -0.00006 -0.00006 -1.17585 D20 2.98971 0.00000 0.00000 -0.00049 -0.00049 2.98922 D21 0.98054 -0.00004 0.00000 -0.00081 -0.00081 0.97973 D22 -0.94111 -0.00001 0.00000 -0.00084 -0.00084 -0.94195 D23 -3.09723 0.00003 0.00000 -0.00024 -0.00024 -3.09747 D24 1.17673 -0.00001 0.00000 -0.00052 -0.00052 1.17621 D25 1.17673 -0.00001 0.00000 -0.00052 -0.00052 1.17621 D26 -0.97939 0.00003 0.00000 0.00008 0.00008 -0.97931 D27 -2.98862 0.00000 0.00000 -0.00019 -0.00020 -2.98881 D28 -3.09723 0.00003 0.00000 -0.00024 -0.00024 -3.09747 D29 1.02985 0.00007 0.00000 0.00035 0.00035 1.03020 D30 -0.97939 0.00003 0.00000 0.00008 0.00008 -0.97931 D31 -1.56878 0.00000 0.00000 0.00147 0.00147 -1.56731 D32 0.38973 0.00009 0.00000 0.00410 0.00409 0.39383 D33 2.85507 -0.00003 0.00000 -0.00076 -0.00075 2.85432 D34 1.13571 0.00011 0.00000 0.00061 0.00061 1.13632 D35 3.09423 0.00020 0.00000 0.00323 0.00323 3.09746 D36 -0.72362 0.00008 0.00000 -0.00162 -0.00162 -0.72524 D37 1.56843 0.00000 0.00000 -0.00127 -0.00127 1.56716 D38 -2.85548 0.00003 0.00000 0.00098 0.00098 -2.85450 D39 -0.39015 -0.00009 0.00000 -0.00384 -0.00384 -0.39399 D40 -1.13604 -0.00011 0.00000 -0.00042 -0.00042 -1.13646 D41 0.72324 -0.00009 0.00000 0.00183 0.00183 0.72506 D42 -3.09462 -0.00020 0.00000 -0.00299 -0.00299 -3.09761 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.004599 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-5.307350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.292858 1.812629 -0.000082 2 6 0 0.271985 1.429016 -0.000042 3 1 0 -1.323883 0.825346 1.301085 4 1 0 0.203821 1.308512 2.145304 5 1 0 0.203429 1.308496 -2.145411 6 1 0 -1.324025 0.825158 -1.300860 7 6 0 -0.245893 0.951736 -1.218764 8 6 0 -0.245755 0.951778 1.218769 9 1 0 -1.292858 -1.812629 -0.000082 10 6 0 -0.271985 -1.429016 -0.000042 11 1 0 1.324025 -0.825158 -1.300860 12 1 0 -0.203429 -1.308496 -2.145411 13 1 0 -0.203821 -1.308512 2.145304 14 1 0 1.323883 -0.825346 1.301085 15 6 0 0.245755 -0.951778 1.218769 16 6 0 0.245893 -0.951736 -1.218764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090569 0.000000 3 H 3.084655 2.145727 0.000000 4 H 2.458214 2.149809 1.811087 0.000000 5 H 2.458341 2.149845 3.800586 4.290715 0.000000 6 H 3.084672 2.145698 2.601946 3.800526 1.811077 7 C 2.143380 1.407578 2.743661 3.412694 1.089882 8 C 2.143359 1.407590 1.088633 1.089883 3.412728 9 H 4.452912 3.599583 2.941584 4.072377 4.072191 10 C 3.599583 2.909338 2.807414 3.510407 3.510355 11 H 2.941245 2.807173 4.062722 4.205170 2.553719 12 H 4.072191 3.510355 4.205596 5.042303 2.648430 13 H 4.072377 3.510407 2.553546 2.648582 5.042303 14 H 2.941584 2.807414 3.120169 2.553546 4.205596 15 C 3.197495 2.674765 2.372491 2.443182 4.053188 16 C 3.197349 2.674685 3.460037 4.053078 2.443180 6 7 8 9 10 6 H 0.000000 7 C 1.088638 0.000000 8 C 2.743580 2.437532 0.000000 9 H 2.941245 3.197349 3.197495 0.000000 10 C 2.807173 2.674685 2.674765 1.090569 0.000000 11 H 3.120211 2.372496 3.459804 3.084672 2.145698 12 H 2.553719 2.443180 4.053188 2.458341 2.149845 13 H 4.205170 4.053078 2.443182 2.458214 2.149809 14 H 4.062722 3.460037 2.372491 3.084655 2.145727 15 C 3.459804 3.131557 1.965988 2.143359 1.407590 16 C 2.372496 1.965975 3.131557 2.143380 1.407578 11 12 13 14 15 11 H 0.000000 12 H 1.811077 0.000000 13 H 3.800526 4.290715 0.000000 14 H 2.601946 3.800586 1.811087 0.000000 15 C 2.743580 3.412728 1.089883 1.088633 0.000000 16 C 1.088638 1.089882 3.412694 2.743661 2.437532 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.272810 1.826762 -0.000074 2 6 0 0.256225 1.431925 -0.000034 3 1 0 -1.332895 0.810712 1.301093 4 1 0 0.189394 1.310678 2.145312 5 1 0 0.189002 1.310658 -2.145403 6 1 0 -1.333035 0.810522 -1.300852 7 6 0 -0.256363 0.948969 -1.218756 8 6 0 -0.256225 0.949013 1.218777 9 1 0 -1.272810 -1.826762 -0.000074 10 6 0 -0.256225 -1.431925 -0.000034 11 1 0 1.333035 -0.810522 -1.300852 12 1 0 -0.189002 -1.310658 -2.145403 13 1 0 -0.189394 -1.310678 2.145312 14 1 0 1.332895 -0.810712 1.301093 15 6 0 0.256225 -0.949013 1.218777 16 6 0 0.256363 -0.948969 -1.218756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5142491 4.0743386 2.4599852 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6552758863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000084 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556981864 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013662 -0.000035324 -0.000002969 2 6 0.000128114 0.000048731 0.000007671 3 1 0.000016651 0.000008915 -0.000030889 4 1 -0.000010512 0.000078871 -0.000021696 5 1 -0.000005088 0.000079390 0.000023853 6 1 0.000019072 0.000010417 0.000029384 7 6 -0.000077201 -0.000008391 -0.000034528 8 6 -0.000068911 -0.000006911 0.000029174 9 1 0.000013662 0.000035324 -0.000002969 10 6 -0.000128114 -0.000048731 0.000007671 11 1 -0.000019072 -0.000010417 0.000029384 12 1 0.000005088 -0.000079390 0.000023853 13 1 0.000010512 -0.000078871 -0.000021696 14 1 -0.000016651 -0.000008915 -0.000030889 15 6 0.000068911 0.000006911 0.000029174 16 6 0.000077201 0.000008391 -0.000034528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128114 RMS 0.000045418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088488 RMS 0.000027409 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02579 0.00802 0.01180 0.01577 0.02248 Eigenvalues --- 0.02326 0.03402 0.04241 0.05616 0.05799 Eigenvalues --- 0.05822 0.06235 0.06857 0.06872 0.07310 Eigenvalues --- 0.07539 0.08051 0.08070 0.08080 0.08425 Eigenvalues --- 0.08873 0.09468 0.11776 0.14315 0.14678 Eigenvalues --- 0.14834 0.17091 0.22096 0.34719 0.34720 Eigenvalues --- 0.35098 0.35107 0.35107 0.35107 0.35232 Eigenvalues --- 0.35232 0.35232 0.35235 0.42475 0.44713 Eigenvalues --- 0.46341 0.46472 Eigenvectors required to have negative eigenvalues: R9 R8 A6 A25 A12 1 -0.63406 0.62664 -0.11613 -0.11613 0.11369 A19 D39 D1 D35 D11 1 0.11369 0.07415 0.07415 0.07260 0.07260 RFO step: Lambda0=5.310748195D-11 Lambda=-1.01121085D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060096 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.56D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 -0.00003 0.00000 -0.00009 -0.00009 2.06079 R2 2.65994 0.00001 0.00000 -0.00002 -0.00002 2.65991 R3 2.65996 0.00000 0.00000 -0.00004 -0.00004 2.65992 R4 2.05722 -0.00002 0.00000 -0.00006 -0.00006 2.05716 R5 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R6 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R7 2.05723 -0.00002 0.00000 -0.00006 -0.00006 2.05716 R8 3.71515 0.00009 0.00000 0.00109 0.00109 3.71624 R9 3.71518 0.00009 0.00000 0.00103 0.00103 3.71620 R10 2.06088 -0.00003 0.00000 -0.00009 -0.00009 2.06079 R11 2.65996 0.00000 0.00000 -0.00004 -0.00004 2.65992 R12 2.65994 0.00001 0.00000 -0.00002 -0.00002 2.65991 R13 2.05723 -0.00002 0.00000 -0.00006 -0.00006 2.05716 R14 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R15 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R16 2.05722 -0.00002 0.00000 -0.00006 -0.00006 2.05716 A1 2.05291 0.00001 0.00000 0.00014 0.00014 2.05305 A2 2.05286 0.00002 0.00000 0.00017 0.00017 2.05302 A3 2.09372 -0.00002 0.00000 -0.00029 -0.00029 2.09344 A4 2.06403 -0.00005 0.00000 -0.00040 -0.00040 2.06363 A5 2.05906 0.00000 0.00000 -0.00017 -0.00017 2.05889 A6 1.80932 0.00000 0.00000 -0.00014 -0.00014 1.80918 A7 1.96301 0.00001 0.00000 0.00009 0.00009 1.96309 A8 1.78626 0.00005 0.00000 0.00078 0.00078 1.78705 A9 1.70637 0.00000 0.00000 0.00013 0.00013 1.70650 A10 2.05909 0.00000 0.00000 -0.00020 -0.00020 2.05889 A11 2.06395 -0.00004 0.00000 -0.00032 -0.00032 2.06363 A12 1.80937 0.00000 0.00000 -0.00021 -0.00021 1.80917 A13 1.96303 0.00001 0.00000 0.00007 0.00007 1.96310 A14 1.70635 0.00000 0.00000 0.00016 0.00016 1.70651 A15 1.78625 0.00005 0.00000 0.00079 0.00079 1.78704 A16 2.05286 0.00002 0.00000 0.00017 0.00017 2.05302 A17 2.05291 0.00001 0.00000 0.00014 0.00014 2.05305 A18 2.09372 -0.00002 0.00000 -0.00029 -0.00029 2.09344 A19 1.80937 0.00000 0.00000 -0.00021 -0.00021 1.80917 A20 1.78625 0.00005 0.00000 0.00079 0.00079 1.78704 A21 1.70635 0.00000 0.00000 0.00016 0.00016 1.70651 A22 2.06395 -0.00004 0.00000 -0.00032 -0.00032 2.06363 A23 2.05909 0.00000 0.00000 -0.00020 -0.00020 2.05889 A24 1.96303 0.00001 0.00000 0.00007 0.00007 1.96310 A25 1.80932 0.00000 0.00000 -0.00014 -0.00014 1.80918 A26 1.70637 0.00000 0.00000 0.00013 0.00013 1.70650 A27 1.78626 0.00005 0.00000 0.00078 0.00078 1.78705 A28 2.05906 0.00000 0.00000 -0.00017 -0.00017 2.05889 A29 2.06403 -0.00005 0.00000 -0.00040 -0.00040 2.06363 A30 1.96301 0.00001 0.00000 0.00009 0.00009 1.96309 D1 -0.39399 -0.00004 0.00000 -0.00100 -0.00100 -0.39499 D2 -2.85450 0.00001 0.00000 -0.00032 -0.00032 -2.85482 D3 1.56716 0.00001 0.00000 -0.00032 -0.00032 1.56684 D4 -3.09761 -0.00005 0.00000 -0.00110 -0.00110 -3.09871 D5 0.72506 0.00000 0.00000 -0.00041 -0.00041 0.72465 D6 -1.13646 -0.00001 0.00000 -0.00042 -0.00042 -1.13688 D7 2.85432 -0.00001 0.00000 0.00052 0.00052 2.85484 D8 0.39383 0.00004 0.00000 0.00117 0.00117 0.39500 D9 -1.56731 -0.00001 0.00000 0.00049 0.00049 -1.56681 D10 -0.72524 0.00000 0.00000 0.00061 0.00061 -0.72463 D11 3.09746 0.00006 0.00000 0.00126 0.00126 3.09872 D12 1.13632 0.00001 0.00000 0.00059 0.00059 1.13691 D13 0.94226 0.00002 0.00000 0.00030 0.00030 0.94257 D14 -1.17585 0.00002 0.00000 0.00048 0.00048 -1.17537 D15 3.09784 0.00000 0.00000 0.00015 0.00015 3.09799 D16 3.09784 0.00000 0.00000 0.00015 0.00015 3.09799 D17 0.97973 0.00000 0.00000 0.00032 0.00032 0.98006 D18 -1.02976 -0.00003 0.00000 -0.00001 -0.00001 -1.02977 D19 -1.17585 0.00002 0.00000 0.00048 0.00048 -1.17537 D20 2.98922 0.00002 0.00000 0.00065 0.00065 2.98988 D21 0.97973 0.00000 0.00000 0.00032 0.00032 0.98006 D22 -0.94195 -0.00002 0.00000 -0.00067 -0.00067 -0.94262 D23 -3.09747 0.00000 0.00000 -0.00057 -0.00057 -3.09804 D24 1.17621 -0.00002 0.00000 -0.00090 -0.00090 1.17531 D25 1.17621 -0.00002 0.00000 -0.00090 -0.00090 1.17531 D26 -0.97931 0.00000 0.00000 -0.00079 -0.00079 -0.98010 D27 -2.98881 -0.00003 0.00000 -0.00112 -0.00112 -2.98993 D28 -3.09747 0.00000 0.00000 -0.00057 -0.00057 -3.09804 D29 1.03020 0.00002 0.00000 -0.00047 -0.00047 1.02973 D30 -0.97931 0.00000 0.00000 -0.00079 -0.00079 -0.98010 D31 -1.56731 -0.00001 0.00000 0.00049 0.00049 -1.56681 D32 0.39383 0.00004 0.00000 0.00117 0.00117 0.39500 D33 2.85432 -0.00001 0.00000 0.00052 0.00052 2.85484 D34 1.13632 0.00001 0.00000 0.00059 0.00059 1.13691 D35 3.09746 0.00006 0.00000 0.00126 0.00126 3.09872 D36 -0.72524 0.00000 0.00000 0.00061 0.00061 -0.72463 D37 1.56716 0.00001 0.00000 -0.00032 -0.00032 1.56684 D38 -2.85450 0.00001 0.00000 -0.00032 -0.00032 -2.85482 D39 -0.39399 -0.00004 0.00000 -0.00100 -0.00100 -0.39499 D40 -1.13646 -0.00001 0.00000 -0.00042 -0.00042 -1.13688 D41 0.72506 0.00000 0.00000 -0.00041 -0.00041 0.72465 D42 -3.09761 -0.00005 0.00000 -0.00110 -0.00110 -3.09871 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001999 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-5.055384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293176 1.812386 0.000028 2 6 0 0.272212 1.429146 0.000004 3 1 0 -1.324098 0.825593 1.300361 4 1 0 0.203067 1.309536 2.145148 5 1 0 0.203117 1.309554 -2.145141 6 1 0 -1.324074 0.825630 -1.300396 7 6 0 -0.245927 0.952024 -1.218654 8 6 0 -0.245952 0.952008 1.218649 9 1 0 -1.293176 -1.812386 0.000028 10 6 0 -0.272212 -1.429146 0.000004 11 1 0 1.324074 -0.825630 -1.300396 12 1 0 -0.203117 -1.309554 -2.145141 13 1 0 -0.203067 -1.309536 2.145148 14 1 0 1.324098 -0.825593 1.300361 15 6 0 0.245952 -0.952008 1.218649 16 6 0 0.245927 -0.952024 -1.218654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090523 0.000000 3 H 3.084598 2.145556 0.000000 4 H 2.458198 2.149589 1.811105 0.000000 5 H 2.458214 2.149586 3.799748 4.290289 0.000000 6 H 3.084605 2.145554 2.600757 3.799750 1.811101 7 C 2.143420 1.407566 2.742968 3.412416 1.089883 8 C 2.143409 1.407569 1.088603 1.089883 3.412416 9 H 4.452885 3.599718 2.941217 4.072675 4.072732 10 C 3.599718 2.909679 2.807355 3.511113 3.511134 11 H 2.941290 2.807395 4.062424 4.205635 2.555220 12 H 4.072732 3.511134 4.205584 5.042936 2.650425 13 H 4.072675 3.511113 2.555222 2.650375 5.042936 14 H 2.941217 2.807355 3.120795 2.555222 4.205584 15 C 3.197434 2.675010 2.373099 2.444345 4.053588 16 C 3.197480 2.675031 3.459818 4.053599 2.444370 6 7 8 9 10 6 H 0.000000 7 C 1.088603 0.000000 8 C 2.742974 2.437304 0.000000 9 H 2.941290 3.197480 3.197434 0.000000 10 C 2.807395 2.675031 2.675010 1.090523 0.000000 11 H 3.120792 2.373107 3.459850 3.084605 2.145554 12 H 2.555220 2.444370 4.053588 2.458214 2.149586 13 H 4.205635 4.053599 2.444345 2.458198 2.149589 14 H 4.062424 3.459818 2.373099 3.084598 2.145556 15 C 3.459850 3.131730 1.966531 2.143409 1.407569 16 C 2.373107 1.966550 3.131730 2.143420 1.407566 11 12 13 14 15 11 H 0.000000 12 H 1.811101 0.000000 13 H 3.799750 4.290289 0.000000 14 H 2.600757 3.799748 1.811105 0.000000 15 C 2.742974 3.412416 1.089883 1.088603 0.000000 16 C 1.088603 1.089883 3.412416 2.742968 2.437304 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273092 1.826550 0.000028 2 6 0 0.256421 1.432064 0.000004 3 1 0 -1.333130 0.810928 1.300361 4 1 0 0.188600 1.311698 2.145149 5 1 0 0.188650 1.311716 -2.145140 6 1 0 -1.333106 0.810965 -1.300396 7 6 0 -0.256421 0.949252 -1.218654 8 6 0 -0.256445 0.949235 1.218649 9 1 0 -1.273092 -1.826550 0.000028 10 6 0 -0.256421 -1.432064 0.000004 11 1 0 1.333106 -0.810965 -1.300396 12 1 0 -0.188650 -1.311716 -2.145140 13 1 0 -0.188600 -1.311698 2.145149 14 1 0 1.333130 -0.810928 1.300361 15 6 0 0.256445 -0.949235 1.218649 16 6 0 0.256421 -0.949252 -1.218654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148713 4.0726282 2.4597344 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6445257276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982469 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004236 -0.000007315 -0.000001139 2 6 0.000048872 -0.000036852 0.000000879 3 1 0.000003404 -0.000011817 -0.000016916 4 1 0.000000139 0.000011010 0.000004687 5 1 0.000000860 0.000010427 -0.000004857 6 1 0.000003733 -0.000012556 0.000017521 7 6 -0.000020908 0.000040755 -0.000044723 8 6 -0.000019553 0.000038093 0.000044549 9 1 -0.000004236 0.000007315 -0.000001139 10 6 -0.000048872 0.000036852 0.000000879 11 1 -0.000003733 0.000012556 0.000017521 12 1 -0.000000860 -0.000010427 -0.000004857 13 1 -0.000000139 -0.000011010 0.000004687 14 1 -0.000003404 0.000011817 -0.000016916 15 6 0.000019553 -0.000038093 0.000044549 16 6 0.000020908 -0.000040755 -0.000044723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048872 RMS 0.000023210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029448 RMS 0.000009875 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02579 0.00716 0.00915 0.01360 0.02248 Eigenvalues --- 0.02348 0.03403 0.04240 0.05212 0.05799 Eigenvalues --- 0.05822 0.06239 0.06794 0.06876 0.07310 Eigenvalues --- 0.07540 0.07891 0.08048 0.08067 0.08425 Eigenvalues --- 0.09097 0.09467 0.11777 0.14314 0.14677 Eigenvalues --- 0.14964 0.17089 0.22096 0.34718 0.34719 Eigenvalues --- 0.35093 0.35107 0.35107 0.35107 0.35232 Eigenvalues --- 0.35232 0.35232 0.35238 0.42476 0.44711 Eigenvalues --- 0.46246 0.46472 Eigenvectors required to have negative eigenvalues: R9 R8 A6 A25 A12 1 -0.63402 0.62665 -0.11633 -0.11633 0.11338 A19 D35 D11 D39 D1 1 0.11338 0.07396 0.07396 0.07296 0.07296 RFO step: Lambda0=9.126293991D-11 Lambda=-3.62321331D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044358 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.06D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R2 2.65991 0.00003 0.00000 -0.00007 -0.00007 2.65985 R3 2.65992 0.00003 0.00000 -0.00009 -0.00009 2.65983 R4 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 R5 2.05958 0.00001 0.00000 -0.00001 -0.00001 2.05957 R6 2.05958 0.00001 0.00000 -0.00001 -0.00001 2.05957 R7 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 R8 3.71624 0.00001 0.00000 0.00197 0.00197 3.71821 R9 3.71620 0.00001 0.00000 0.00213 0.00213 3.71834 R10 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R11 2.65992 0.00003 0.00000 -0.00009 -0.00009 2.65983 R12 2.65991 0.00003 0.00000 -0.00007 -0.00007 2.65985 R13 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 R14 2.05958 0.00001 0.00000 -0.00001 -0.00001 2.05957 R15 2.05958 0.00001 0.00000 -0.00001 -0.00001 2.05957 R16 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 A1 2.05305 0.00000 0.00000 0.00008 0.00008 2.05313 A2 2.05302 0.00000 0.00000 0.00010 0.00010 2.05312 A3 2.09344 0.00001 0.00000 0.00017 0.00017 2.09360 A4 2.06363 0.00000 0.00000 0.00030 0.00030 2.06394 A5 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05888 A6 1.80918 -0.00001 0.00000 -0.00045 -0.00045 1.80873 A7 1.96309 0.00000 0.00000 0.00030 0.00030 1.96339 A8 1.78705 0.00001 0.00000 0.00001 0.00001 1.78706 A9 1.70650 0.00000 0.00000 -0.00048 -0.00048 1.70603 A10 2.05889 0.00000 0.00000 -0.00004 -0.00004 2.05885 A11 2.06363 0.00000 0.00000 0.00036 0.00036 2.06399 A12 1.80917 -0.00001 0.00000 -0.00054 -0.00054 1.80863 A13 1.96310 0.00000 0.00000 0.00030 0.00030 1.96340 A14 1.70651 0.00000 0.00000 -0.00046 -0.00046 1.70606 A15 1.78704 0.00001 0.00000 0.00003 0.00003 1.78707 A16 2.05302 0.00000 0.00000 0.00010 0.00010 2.05312 A17 2.05305 0.00000 0.00000 0.00008 0.00008 2.05313 A18 2.09344 0.00001 0.00000 0.00017 0.00017 2.09360 A19 1.80917 -0.00001 0.00000 -0.00054 -0.00054 1.80863 A20 1.78704 0.00001 0.00000 0.00003 0.00003 1.78707 A21 1.70651 0.00000 0.00000 -0.00046 -0.00046 1.70606 A22 2.06363 0.00000 0.00000 0.00036 0.00036 2.06399 A23 2.05889 0.00000 0.00000 -0.00004 -0.00004 2.05885 A24 1.96310 0.00000 0.00000 0.00030 0.00030 1.96340 A25 1.80918 -0.00001 0.00000 -0.00045 -0.00045 1.80873 A26 1.70650 0.00000 0.00000 -0.00048 -0.00048 1.70603 A27 1.78705 0.00001 0.00000 0.00001 0.00001 1.78706 A28 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05888 A29 2.06363 0.00000 0.00000 0.00030 0.00030 2.06394 A30 1.96309 0.00000 0.00000 0.00030 0.00030 1.96339 D1 -0.39499 0.00000 0.00000 0.00017 0.00017 -0.39482 D2 -2.85482 -0.00001 0.00000 -0.00083 -0.00083 -2.85565 D3 1.56684 0.00000 0.00000 0.00003 0.00003 1.56686 D4 -3.09871 -0.00001 0.00000 -0.00070 -0.00070 -3.09941 D5 0.72465 -0.00002 0.00000 -0.00170 -0.00170 0.72295 D6 -1.13688 -0.00001 0.00000 -0.00085 -0.00085 -1.13772 D7 2.85484 0.00001 0.00000 0.00100 0.00100 2.85584 D8 0.39500 0.00000 0.00000 -0.00005 -0.00005 0.39494 D9 -1.56681 0.00000 0.00000 0.00010 0.00010 -1.56672 D10 -0.72463 0.00002 0.00000 0.00187 0.00187 -0.72276 D11 3.09872 0.00001 0.00000 0.00082 0.00082 3.09954 D12 1.13691 0.00001 0.00000 0.00097 0.00097 1.13788 D13 0.94257 -0.00001 0.00000 0.00013 0.00013 0.94269 D14 -1.17537 0.00000 0.00000 0.00045 0.00045 -1.17492 D15 3.09799 0.00000 0.00000 0.00028 0.00028 3.09827 D16 3.09799 0.00000 0.00000 0.00028 0.00028 3.09827 D17 0.98006 0.00000 0.00000 0.00060 0.00060 0.98066 D18 -1.02977 0.00000 0.00000 0.00043 0.00043 -1.02933 D19 -1.17537 0.00000 0.00000 0.00045 0.00045 -1.17492 D20 2.98988 0.00001 0.00000 0.00077 0.00077 2.99065 D21 0.98006 0.00000 0.00000 0.00060 0.00060 0.98066 D22 -0.94262 0.00001 0.00000 -0.00043 -0.00043 -0.94306 D23 -3.09804 0.00000 0.00000 -0.00062 -0.00062 -3.09866 D24 1.17531 0.00000 0.00000 -0.00081 -0.00081 1.17451 D25 1.17531 0.00000 0.00000 -0.00081 -0.00081 1.17451 D26 -0.98010 0.00000 0.00000 -0.00100 -0.00100 -0.98110 D27 -2.98993 -0.00001 0.00000 -0.00118 -0.00118 -2.99112 D28 -3.09804 0.00000 0.00000 -0.00062 -0.00062 -3.09866 D29 1.02973 0.00000 0.00000 -0.00081 -0.00081 1.02892 D30 -0.98010 0.00000 0.00000 -0.00100 -0.00100 -0.98110 D31 -1.56681 0.00000 0.00000 0.00010 0.00010 -1.56672 D32 0.39500 0.00000 0.00000 -0.00005 -0.00005 0.39494 D33 2.85484 0.00001 0.00000 0.00100 0.00100 2.85584 D34 1.13691 0.00001 0.00000 0.00097 0.00097 1.13788 D35 3.09872 0.00001 0.00000 0.00082 0.00082 3.09954 D36 -0.72463 0.00002 0.00000 0.00187 0.00187 -0.72276 D37 1.56684 0.00000 0.00000 0.00003 0.00003 1.56686 D38 -2.85482 -0.00001 0.00000 -0.00083 -0.00083 -2.85565 D39 -0.39499 0.00000 0.00000 0.00017 0.00017 -0.39482 D40 -1.13688 -0.00001 0.00000 -0.00085 -0.00085 -1.13772 D41 0.72465 -0.00002 0.00000 -0.00170 -0.00170 0.72295 D42 -3.09871 -0.00001 0.00000 -0.00070 -0.00070 -3.09941 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-1.811257D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,7) 1.4076 -DE/DX = 0.0 ! ! R3 R(2,8) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,8) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(7,16) 1.9666 -DE/DX = 0.0 ! ! R9 R(8,15) 1.9665 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(10,15) 1.4076 -DE/DX = 0.0 ! ! R12 R(10,16) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0886 -DE/DX = 0.0 ! ! R14 R(12,16) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(1,2,7) 117.6308 -DE/DX = 0.0 ! ! A2 A(1,2,8) 117.6296 -DE/DX = 0.0 ! ! A3 A(7,2,8) 119.9451 -DE/DX = 0.0 ! ! A4 A(2,7,5) 118.2375 -DE/DX = 0.0 ! ! A5 A(2,7,6) 117.9656 -DE/DX = 0.0 ! ! A6 A(2,7,16) 103.6581 -DE/DX = 0.0 ! ! A7 A(5,7,6) 112.4769 -DE/DX = 0.0 ! ! A8 A(5,7,16) 102.3903 -DE/DX = 0.0 ! ! A9 A(6,7,16) 97.7755 -DE/DX = 0.0 ! ! A10 A(2,8,3) 117.9656 -DE/DX = 0.0 ! ! A11 A(2,8,4) 118.2375 -DE/DX = 0.0 ! ! A12 A(2,8,15) 103.6578 -DE/DX = 0.0 ! ! A13 A(3,8,4) 112.4772 -DE/DX = 0.0 ! ! A14 A(3,8,15) 97.7761 -DE/DX = 0.0 ! ! A15 A(4,8,15) 102.3898 -DE/DX = 0.0 ! ! A16 A(9,10,15) 117.6296 -DE/DX = 0.0 ! ! A17 A(9,10,16) 117.6308 -DE/DX = 0.0 ! ! A18 A(15,10,16) 119.9451 -DE/DX = 0.0 ! ! A19 A(8,15,10) 103.6578 -DE/DX = 0.0 ! ! A20 A(8,15,13) 102.3898 -DE/DX = 0.0 ! ! A21 A(8,15,14) 97.7761 -DE/DX = 0.0 ! ! A22 A(10,15,13) 118.2375 -DE/DX = 0.0 ! ! A23 A(10,15,14) 117.9656 -DE/DX = 0.0 ! ! A24 A(13,15,14) 112.4772 -DE/DX = 0.0 ! ! A25 A(7,16,10) 103.6581 -DE/DX = 0.0 ! ! A26 A(7,16,11) 97.7755 -DE/DX = 0.0 ! ! A27 A(7,16,12) 102.3903 -DE/DX = 0.0 ! ! A28 A(10,16,11) 117.9656 -DE/DX = 0.0 ! ! A29 A(10,16,12) 118.2375 -DE/DX = 0.0 ! ! A30 A(11,16,12) 112.4769 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -22.6313 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -163.5691 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 89.7731 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.5428 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 41.5195 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -65.1383 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 163.57 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 22.6318 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -89.7717 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -41.5182 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.5435 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 65.14 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.005 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -67.3438 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.5019 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.5019 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.153 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.0013 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -67.3438 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 171.3073 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.153 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.0083 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.5047 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 67.3406 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 67.3406 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.1558 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -171.3105 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.5047 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 58.9989 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.1558 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -89.7717 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 22.6318 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 163.57 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 65.14 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.5435 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -41.5182 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 89.7731 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -163.5691 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -22.6313 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -65.1383 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 41.5195 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.5428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293176 1.812386 0.000028 2 6 0 0.272212 1.429146 0.000004 3 1 0 -1.324098 0.825593 1.300361 4 1 0 0.203067 1.309536 2.145148 5 1 0 0.203117 1.309554 -2.145141 6 1 0 -1.324074 0.825630 -1.300396 7 6 0 -0.245927 0.952024 -1.218654 8 6 0 -0.245952 0.952008 1.218649 9 1 0 -1.293176 -1.812386 0.000028 10 6 0 -0.272212 -1.429146 0.000004 11 1 0 1.324074 -0.825630 -1.300396 12 1 0 -0.203117 -1.309554 -2.145141 13 1 0 -0.203067 -1.309536 2.145148 14 1 0 1.324098 -0.825593 1.300361 15 6 0 0.245952 -0.952008 1.218649 16 6 0 0.245927 -0.952024 -1.218654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090523 0.000000 3 H 3.084598 2.145556 0.000000 4 H 2.458198 2.149589 1.811105 0.000000 5 H 2.458214 2.149586 3.799748 4.290289 0.000000 6 H 3.084605 2.145554 2.600757 3.799750 1.811101 7 C 2.143420 1.407566 2.742968 3.412416 1.089883 8 C 2.143409 1.407569 1.088603 1.089883 3.412416 9 H 4.452885 3.599718 2.941217 4.072675 4.072732 10 C 3.599718 2.909679 2.807355 3.511113 3.511134 11 H 2.941290 2.807395 4.062424 4.205635 2.555220 12 H 4.072732 3.511134 4.205584 5.042936 2.650425 13 H 4.072675 3.511113 2.555222 2.650375 5.042936 14 H 2.941217 2.807355 3.120795 2.555222 4.205584 15 C 3.197434 2.675010 2.373099 2.444345 4.053588 16 C 3.197480 2.675031 3.459818 4.053599 2.444370 6 7 8 9 10 6 H 0.000000 7 C 1.088603 0.000000 8 C 2.742974 2.437304 0.000000 9 H 2.941290 3.197480 3.197434 0.000000 10 C 2.807395 2.675031 2.675010 1.090523 0.000000 11 H 3.120792 2.373107 3.459850 3.084605 2.145554 12 H 2.555220 2.444370 4.053588 2.458214 2.149586 13 H 4.205635 4.053599 2.444345 2.458198 2.149589 14 H 4.062424 3.459818 2.373099 3.084598 2.145556 15 C 3.459850 3.131730 1.966531 2.143409 1.407569 16 C 2.373107 1.966550 3.131730 2.143420 1.407566 11 12 13 14 15 11 H 0.000000 12 H 1.811101 0.000000 13 H 3.799750 4.290289 0.000000 14 H 2.600757 3.799748 1.811105 0.000000 15 C 2.742974 3.412416 1.089883 1.088603 0.000000 16 C 1.088603 1.089883 3.412416 2.742968 2.437304 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273092 1.826550 0.000028 2 6 0 0.256421 1.432064 0.000004 3 1 0 -1.333130 0.810928 1.300361 4 1 0 0.188600 1.311698 2.145149 5 1 0 0.188650 1.311716 -2.145140 6 1 0 -1.333106 0.810965 -1.300396 7 6 0 -0.256421 0.949252 -1.218654 8 6 0 -0.256445 0.949235 1.218649 9 1 0 -1.273092 -1.826550 0.000028 10 6 0 -0.256421 -1.432064 0.000004 11 1 0 1.333106 -0.810965 -1.300396 12 1 0 -0.188650 -1.311716 -2.145140 13 1 0 -0.188600 -1.311698 2.145149 14 1 0 1.333130 -0.810928 1.300361 15 6 0 0.256445 -0.949235 1.218649 16 6 0 0.256421 -0.949252 -1.218654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148713 4.0726282 2.4597344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16936 Alpha occ. eigenvalues -- -10.16936 -0.80660 -0.74812 -0.69951 -0.62955 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44890 -0.43225 Alpha occ. eigenvalues -- -0.40023 -0.37177 -0.36432 -0.35738 -0.34734 Alpha occ. eigenvalues -- -0.33441 -0.26435 -0.19340 Alpha virt. eigenvalues -- -0.01136 0.06382 0.10943 0.11174 0.13034 Alpha virt. eigenvalues -- 0.14659 0.15211 0.15433 0.18923 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19911 0.22337 0.30414 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35274 0.50259 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52411 0.57507 0.57624 0.60944 0.62529 Alpha virt. eigenvalues -- 0.63423 0.64902 0.66895 0.74356 0.74763 Alpha virt. eigenvalues -- 0.79545 0.80629 0.81022 0.83893 0.85953 Alpha virt. eigenvalues -- 0.86119 0.87831 0.90603 0.93801 0.94159 Alpha virt. eigenvalues -- 0.94207 0.96050 0.97657 1.04784 1.16485 Alpha virt. eigenvalues -- 1.18017 1.22307 1.24517 1.37558 1.39593 Alpha virt. eigenvalues -- 1.40550 1.52909 1.56394 1.58493 1.71472 Alpha virt. eigenvalues -- 1.73391 1.74581 1.80056 1.80931 1.89206 Alpha virt. eigenvalues -- 1.95277 2.01557 2.04006 2.08544 2.08582 Alpha virt. eigenvalues -- 2.09199 2.24202 2.24525 2.26456 2.27458 Alpha virt. eigenvalues -- 2.28746 2.29576 2.31023 2.47283 2.51628 Alpha virt. eigenvalues -- 2.58655 2.59422 2.76197 2.79145 2.81299 Alpha virt. eigenvalues -- 2.84686 4.14450 4.25274 4.26654 4.42203 Alpha virt. eigenvalues -- 4.42290 4.50729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616932 0.377870 0.005619 -0.007278 -0.007278 0.005619 2 C 0.377870 4.832028 -0.033075 -0.028101 -0.028101 -0.033075 3 H 0.005619 -0.033075 0.575655 -0.041732 -0.000122 0.004800 4 H -0.007278 -0.028101 -0.041732 0.577431 -0.000204 -0.000122 5 H -0.007278 -0.028101 -0.000122 -0.000204 0.577431 -0.041733 6 H 0.005619 -0.033075 0.004800 -0.000122 -0.041733 0.575654 7 C -0.053271 0.552795 -0.008038 0.005481 0.359544 0.375408 8 C -0.053272 0.552788 0.375408 0.359544 0.005481 -0.008039 9 H 0.000027 -0.000550 0.001524 -0.000048 -0.000048 0.001523 10 C -0.000550 -0.055358 -0.007680 0.002180 0.002180 -0.007679 11 H 0.001523 -0.007679 0.000066 -0.000044 -0.002097 0.002416 12 H -0.000048 0.002180 -0.000044 -0.000002 -0.000790 -0.002097 13 H -0.000048 0.002180 -0.002097 -0.000790 -0.000002 -0.000044 14 H 0.001524 -0.007680 0.002416 -0.002097 -0.000044 0.000066 15 C -0.001120 -0.040122 -0.023461 -0.009417 0.000566 -0.000150 16 C -0.001119 -0.040121 -0.000150 0.000566 -0.009416 -0.023460 7 8 9 10 11 12 1 H -0.053271 -0.053272 0.000027 -0.000550 0.001523 -0.000048 2 C 0.552795 0.552788 -0.000550 -0.055358 -0.007679 0.002180 3 H -0.008038 0.375408 0.001524 -0.007680 0.000066 -0.000044 4 H 0.005481 0.359544 -0.000048 0.002180 -0.000044 -0.000002 5 H 0.359544 0.005481 -0.000048 0.002180 -0.002097 -0.000790 6 H 0.375408 -0.008039 0.001523 -0.007679 0.002416 -0.002097 7 C 5.092106 -0.047649 -0.001119 -0.040121 -0.023460 -0.009416 8 C -0.047649 5.092110 -0.001120 -0.040122 -0.000150 0.000566 9 H -0.001119 -0.001120 0.616932 0.377870 0.005619 -0.007278 10 C -0.040121 -0.040122 0.377870 4.832028 -0.033075 -0.028101 11 H -0.023460 -0.000150 0.005619 -0.033075 0.575654 -0.041733 12 H -0.009416 0.000566 -0.007278 -0.028101 -0.041733 0.577431 13 H 0.000566 -0.009417 -0.007278 -0.028101 -0.000122 -0.000204 14 H -0.000150 -0.023461 0.005619 -0.033075 0.004800 -0.000122 15 C -0.021669 0.148994 -0.053272 0.552788 -0.008039 0.005481 16 C 0.148987 -0.021669 -0.053271 0.552795 0.375408 0.359544 13 14 15 16 1 H -0.000048 0.001524 -0.001120 -0.001119 2 C 0.002180 -0.007680 -0.040122 -0.040121 3 H -0.002097 0.002416 -0.023461 -0.000150 4 H -0.000790 -0.002097 -0.009417 0.000566 5 H -0.000002 -0.000044 0.000566 -0.009416 6 H -0.000044 0.000066 -0.000150 -0.023460 7 C 0.000566 -0.000150 -0.021669 0.148987 8 C -0.009417 -0.023461 0.148994 -0.021669 9 H -0.007278 0.005619 -0.053272 -0.053271 10 C -0.028101 -0.033075 0.552788 0.552795 11 H -0.000122 0.004800 -0.008039 0.375408 12 H -0.000204 -0.000122 0.005481 0.359544 13 H 0.577431 -0.041732 0.359544 0.005481 14 H -0.041732 0.575655 0.375408 -0.008038 15 C 0.359544 0.375408 5.092110 -0.047649 16 C 0.005481 -0.008038 -0.047649 5.092106 Mulliken charges: 1 1 H 0.114870 2 C -0.045980 3 H 0.150913 4 H 0.144634 5 H 0.144633 6 H 0.150913 7 C -0.329992 8 C -0.329991 9 H 0.114870 10 C -0.045980 11 H 0.150913 12 H 0.144633 13 H 0.144634 14 H 0.150913 15 C -0.329991 16 C -0.329992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.068889 7 C -0.034446 8 C -0.034444 10 C 0.068889 15 C -0.034444 16 C -0.034446 Electronic spatial extent (au): = 570.9769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3937 YY= -42.3908 ZZ= -35.5133 XY= 1.6845 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7055 YY= -4.2915 ZZ= 2.5860 XY= 1.6845 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2923 YYYY= -385.7901 ZZZZ= -319.8593 XXXY= 1.7190 XXXZ= 0.0000 YYYX= 10.6047 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1305 XXZZ= -70.6375 YYZZ= -111.3860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4106 N-N= 2.306445257276D+02 E-N=-1.003424161841D+03 KE= 2.321960447389D+02 Symmetry A KE= 1.166594632955D+02 Symmetry B KE= 1.155365814435D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RB3LYP|6-31G(d)|C6H10|KWL11|16-Ma r-2014|0||# opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivit y||Title Card Required||0,1|H,1.293175824,1.8123860044,0.000028083|C,0 .2722120309,1.4291462976,0.000004095|H,-1.3240981623,0.8255934314,1.30 03607103|H,0.2030668314,1.3095364263,2.1451484659|H,0.2031166257,1.309 5539689,-2.1451405015|H,-1.324073806,0.8256298454,-1.3003958686|C,-0.2 459273544,0.9520240544,-1.2186542704|C,-0.245952144,0.9520076518,1.218 6492864|H,-1.293175824,-1.8123860044,0.000028083|C,-0.2722120309,-1.42 91462976,0.000004095|H,1.324073806,-0.8256298454,-1.3003958686|H,-0.20 31166257,-1.3095539689,-2.1451405015|H,-0.2030668314,-1.3095364263,2.1 451484659|H,1.3240981623,-0.8255934314,1.3003607103|C,0.245952144,-0.9 520076518,1.2186492864|C,0.2459273544,-0.9520240544,-1.2186542704||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.5569825|RMSD=7.229e-009|RMSF=2 .321e-005|Dipole=0.,0.,0.0000115|Quadrupole=1.2951351,-3.2177599,1.922 6248,1.2028428,0.,0.|PG=C02 [X(C6H10)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 03:53:39 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.293175824,1.8123860044,0.000028083 C,0,0.2722120309,1.4291462976,0.000004095 H,0,-1.3240981623,0.8255934314,1.3003607103 H,0,0.2030668314,1.3095364263,2.1451484659 H,0,0.2031166257,1.3095539689,-2.1451405015 H,0,-1.324073806,0.8256298454,-1.3003958686 C,0,-0.2459273544,0.9520240544,-1.2186542704 C,0,-0.245952144,0.9520076518,1.2186492864 H,0,-1.293175824,-1.8123860044,0.000028083 C,0,-0.2722120309,-1.4291462976,0.000004095 H,0,1.324073806,-0.8256298454,-1.3003958686 H,0,-0.2031166257,-1.3095539689,-2.1451405015 H,0,-0.2030668314,-1.3095364263,2.1451484659 H,0,1.3240981623,-0.8255934314,1.3003607103 C,0,0.245952144,-0.9520076518,1.2186492864 C,0,0.2459273544,-0.9520240544,-1.2186542704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(7,16) 1.9666 calculate D2E/DX2 analytically ! ! R9 R(8,15) 1.9665 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(10,15) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(1,2,7) 117.6308 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 117.6296 calculate D2E/DX2 analytically ! ! A3 A(7,2,8) 119.9451 calculate D2E/DX2 analytically ! ! A4 A(2,7,5) 118.2375 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 117.9656 calculate D2E/DX2 analytically ! ! A6 A(2,7,16) 103.6581 calculate D2E/DX2 analytically ! ! A7 A(5,7,6) 112.4769 calculate D2E/DX2 analytically ! ! A8 A(5,7,16) 102.3903 calculate D2E/DX2 analytically ! ! A9 A(6,7,16) 97.7755 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 117.9656 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 118.2375 calculate D2E/DX2 analytically ! ! A12 A(2,8,15) 103.6578 calculate D2E/DX2 analytically ! ! A13 A(3,8,4) 112.4772 calculate D2E/DX2 analytically ! ! A14 A(3,8,15) 97.7761 calculate D2E/DX2 analytically ! ! A15 A(4,8,15) 102.3898 calculate D2E/DX2 analytically ! ! A16 A(9,10,15) 117.6296 calculate D2E/DX2 analytically ! ! A17 A(9,10,16) 117.6308 calculate D2E/DX2 analytically ! ! A18 A(15,10,16) 119.9451 calculate D2E/DX2 analytically ! ! A19 A(8,15,10) 103.6578 calculate D2E/DX2 analytically ! ! A20 A(8,15,13) 102.3898 calculate D2E/DX2 analytically ! ! A21 A(8,15,14) 97.7761 calculate D2E/DX2 analytically ! ! A22 A(10,15,13) 118.2375 calculate D2E/DX2 analytically ! ! A23 A(10,15,14) 117.9656 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 112.4772 calculate D2E/DX2 analytically ! ! A25 A(7,16,10) 103.6581 calculate D2E/DX2 analytically ! ! A26 A(7,16,11) 97.7755 calculate D2E/DX2 analytically ! ! A27 A(7,16,12) 102.3903 calculate D2E/DX2 analytically ! ! A28 A(10,16,11) 117.9656 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 118.2375 calculate D2E/DX2 analytically ! ! A30 A(11,16,12) 112.4769 calculate D2E/DX2 analytically ! ! D1 D(1,2,7,5) -22.6313 calculate D2E/DX2 analytically ! ! D2 D(1,2,7,6) -163.5691 calculate D2E/DX2 analytically ! ! D3 D(1,2,7,16) 89.7731 calculate D2E/DX2 analytically ! ! D4 D(8,2,7,5) -177.5428 calculate D2E/DX2 analytically ! ! D5 D(8,2,7,6) 41.5195 calculate D2E/DX2 analytically ! ! D6 D(8,2,7,16) -65.1383 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 163.57 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,4) 22.6318 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,15) -89.7717 calculate D2E/DX2 analytically ! ! D10 D(7,2,8,3) -41.5182 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,4) 177.5435 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,15) 65.14 calculate D2E/DX2 analytically ! ! D13 D(2,7,16,10) 54.005 calculate D2E/DX2 analytically ! ! D14 D(2,7,16,11) -67.3438 calculate D2E/DX2 analytically ! ! D15 D(2,7,16,12) 177.5019 calculate D2E/DX2 analytically ! ! D16 D(5,7,16,10) 177.5019 calculate D2E/DX2 analytically ! ! D17 D(5,7,16,11) 56.153 calculate D2E/DX2 analytically ! ! D18 D(5,7,16,12) -59.0013 calculate D2E/DX2 analytically ! ! D19 D(6,7,16,10) -67.3438 calculate D2E/DX2 analytically ! ! D20 D(6,7,16,11) 171.3073 calculate D2E/DX2 analytically ! ! D21 D(6,7,16,12) 56.153 calculate D2E/DX2 analytically ! ! D22 D(2,8,15,10) -54.0083 calculate D2E/DX2 analytically ! ! D23 D(2,8,15,13) -177.5047 calculate D2E/DX2 analytically ! ! D24 D(2,8,15,14) 67.3406 calculate D2E/DX2 analytically ! ! D25 D(3,8,15,10) 67.3406 calculate D2E/DX2 analytically ! ! D26 D(3,8,15,13) -56.1558 calculate D2E/DX2 analytically ! ! D27 D(3,8,15,14) -171.3105 calculate D2E/DX2 analytically ! ! D28 D(4,8,15,10) -177.5047 calculate D2E/DX2 analytically ! ! D29 D(4,8,15,13) 58.9989 calculate D2E/DX2 analytically ! ! D30 D(4,8,15,14) -56.1558 calculate D2E/DX2 analytically ! ! D31 D(9,10,15,8) -89.7717 calculate D2E/DX2 analytically ! ! D32 D(9,10,15,13) 22.6318 calculate D2E/DX2 analytically ! ! D33 D(9,10,15,14) 163.57 calculate D2E/DX2 analytically ! ! D34 D(16,10,15,8) 65.14 calculate D2E/DX2 analytically ! ! D35 D(16,10,15,13) 177.5435 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,14) -41.5182 calculate D2E/DX2 analytically ! ! D37 D(9,10,16,7) 89.7731 calculate D2E/DX2 analytically ! ! D38 D(9,10,16,11) -163.5691 calculate D2E/DX2 analytically ! ! D39 D(9,10,16,12) -22.6313 calculate D2E/DX2 analytically ! ! D40 D(15,10,16,7) -65.1383 calculate D2E/DX2 analytically ! ! D41 D(15,10,16,11) 41.5195 calculate D2E/DX2 analytically ! ! D42 D(15,10,16,12) -177.5428 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.293176 1.812386 0.000028 2 6 0 0.272212 1.429146 0.000004 3 1 0 -1.324098 0.825593 1.300361 4 1 0 0.203067 1.309536 2.145148 5 1 0 0.203117 1.309554 -2.145141 6 1 0 -1.324074 0.825630 -1.300396 7 6 0 -0.245927 0.952024 -1.218654 8 6 0 -0.245952 0.952008 1.218649 9 1 0 -1.293176 -1.812386 0.000028 10 6 0 -0.272212 -1.429146 0.000004 11 1 0 1.324074 -0.825630 -1.300396 12 1 0 -0.203117 -1.309554 -2.145141 13 1 0 -0.203067 -1.309536 2.145148 14 1 0 1.324098 -0.825593 1.300361 15 6 0 0.245952 -0.952008 1.218649 16 6 0 0.245927 -0.952024 -1.218654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090523 0.000000 3 H 3.084598 2.145556 0.000000 4 H 2.458198 2.149589 1.811105 0.000000 5 H 2.458214 2.149586 3.799748 4.290289 0.000000 6 H 3.084605 2.145554 2.600757 3.799750 1.811101 7 C 2.143420 1.407566 2.742968 3.412416 1.089883 8 C 2.143409 1.407569 1.088603 1.089883 3.412416 9 H 4.452885 3.599718 2.941217 4.072675 4.072732 10 C 3.599718 2.909679 2.807355 3.511113 3.511134 11 H 2.941290 2.807395 4.062424 4.205635 2.555220 12 H 4.072732 3.511134 4.205584 5.042936 2.650425 13 H 4.072675 3.511113 2.555222 2.650375 5.042936 14 H 2.941217 2.807355 3.120795 2.555222 4.205584 15 C 3.197434 2.675010 2.373099 2.444345 4.053588 16 C 3.197480 2.675031 3.459818 4.053599 2.444370 6 7 8 9 10 6 H 0.000000 7 C 1.088603 0.000000 8 C 2.742974 2.437304 0.000000 9 H 2.941290 3.197480 3.197434 0.000000 10 C 2.807395 2.675031 2.675010 1.090523 0.000000 11 H 3.120792 2.373107 3.459850 3.084605 2.145554 12 H 2.555220 2.444370 4.053588 2.458214 2.149586 13 H 4.205635 4.053599 2.444345 2.458198 2.149589 14 H 4.062424 3.459818 2.373099 3.084598 2.145556 15 C 3.459850 3.131730 1.966531 2.143409 1.407569 16 C 2.373107 1.966550 3.131730 2.143420 1.407566 11 12 13 14 15 11 H 0.000000 12 H 1.811101 0.000000 13 H 3.799750 4.290289 0.000000 14 H 2.600757 3.799748 1.811105 0.000000 15 C 2.742974 3.412416 1.089883 1.088603 0.000000 16 C 1.088603 1.089883 3.412416 2.742968 2.437304 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.273092 1.826550 0.000028 2 6 0 0.256421 1.432064 0.000004 3 1 0 -1.333130 0.810928 1.300361 4 1 0 0.188600 1.311698 2.145149 5 1 0 0.188650 1.311716 -2.145140 6 1 0 -1.333106 0.810965 -1.300396 7 6 0 -0.256421 0.949252 -1.218654 8 6 0 -0.256445 0.949235 1.218649 9 1 0 -1.273092 -1.826550 0.000028 10 6 0 -0.256421 -1.432064 0.000004 11 1 0 1.333106 -0.810965 -1.300396 12 1 0 -0.188650 -1.311716 -2.145140 13 1 0 -0.188600 -1.311698 2.145149 14 1 0 1.333130 -0.810928 1.300361 15 6 0 0.256445 -0.949235 1.218649 16 6 0 0.256421 -0.949252 -1.218654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148713 4.0726282 2.4597344 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6445257276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physicial computaional\d\Chair TS (frozen coordinate method).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 (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982469 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.19D+02 8.20D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.57D+01 1.15D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D+00 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.26D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.51D-05 8.46D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.78D-08 3.51D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.98D-11 9.08D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.17D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 169 with 27 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16936 Alpha occ. eigenvalues -- -10.16936 -0.80660 -0.74812 -0.69951 -0.62955 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44890 -0.43225 Alpha occ. eigenvalues -- -0.40023 -0.37177 -0.36432 -0.35738 -0.34734 Alpha occ. eigenvalues -- -0.33441 -0.26435 -0.19340 Alpha virt. eigenvalues -- -0.01136 0.06382 0.10943 0.11174 0.13034 Alpha virt. eigenvalues -- 0.14659 0.15211 0.15433 0.18923 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19911 0.22337 0.30414 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35274 0.50260 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52411 0.57507 0.57624 0.60944 0.62529 Alpha virt. eigenvalues -- 0.63423 0.64902 0.66895 0.74356 0.74763 Alpha virt. eigenvalues -- 0.79545 0.80629 0.81022 0.83893 0.85953 Alpha virt. eigenvalues -- 0.86119 0.87831 0.90603 0.93801 0.94159 Alpha virt. eigenvalues -- 0.94207 0.96050 0.97657 1.04784 1.16485 Alpha virt. eigenvalues -- 1.18017 1.22307 1.24517 1.37558 1.39593 Alpha virt. eigenvalues -- 1.40550 1.52909 1.56394 1.58493 1.71472 Alpha virt. eigenvalues -- 1.73391 1.74581 1.80056 1.80931 1.89206 Alpha virt. eigenvalues -- 1.95277 2.01557 2.04006 2.08544 2.08582 Alpha virt. eigenvalues -- 2.09199 2.24202 2.24525 2.26456 2.27458 Alpha virt. eigenvalues -- 2.28746 2.29576 2.31023 2.47283 2.51628 Alpha virt. eigenvalues -- 2.58655 2.59422 2.76197 2.79145 2.81299 Alpha virt. eigenvalues -- 2.84686 4.14450 4.25274 4.26654 4.42203 Alpha virt. eigenvalues -- 4.42290 4.50729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616933 0.377870 0.005619 -0.007278 -0.007278 0.005619 2 C 0.377870 4.832028 -0.033075 -0.028101 -0.028101 -0.033075 3 H 0.005619 -0.033075 0.575655 -0.041732 -0.000122 0.004800 4 H -0.007278 -0.028101 -0.041732 0.577431 -0.000204 -0.000122 5 H -0.007278 -0.028101 -0.000122 -0.000204 0.577431 -0.041733 6 H 0.005619 -0.033075 0.004800 -0.000122 -0.041733 0.575654 7 C -0.053271 0.552795 -0.008038 0.005481 0.359544 0.375408 8 C -0.053272 0.552788 0.375408 0.359544 0.005481 -0.008039 9 H 0.000027 -0.000550 0.001524 -0.000048 -0.000048 0.001523 10 C -0.000550 -0.055358 -0.007680 0.002180 0.002180 -0.007679 11 H 0.001523 -0.007679 0.000066 -0.000044 -0.002097 0.002416 12 H -0.000048 0.002180 -0.000044 -0.000002 -0.000790 -0.002097 13 H -0.000048 0.002180 -0.002097 -0.000790 -0.000002 -0.000044 14 H 0.001524 -0.007680 0.002416 -0.002097 -0.000044 0.000066 15 C -0.001120 -0.040122 -0.023461 -0.009417 0.000566 -0.000150 16 C -0.001119 -0.040121 -0.000150 0.000566 -0.009416 -0.023460 7 8 9 10 11 12 1 H -0.053271 -0.053272 0.000027 -0.000550 0.001523 -0.000048 2 C 0.552795 0.552788 -0.000550 -0.055358 -0.007679 0.002180 3 H -0.008038 0.375408 0.001524 -0.007680 0.000066 -0.000044 4 H 0.005481 0.359544 -0.000048 0.002180 -0.000044 -0.000002 5 H 0.359544 0.005481 -0.000048 0.002180 -0.002097 -0.000790 6 H 0.375408 -0.008039 0.001523 -0.007679 0.002416 -0.002097 7 C 5.092106 -0.047649 -0.001119 -0.040121 -0.023460 -0.009416 8 C -0.047649 5.092109 -0.001120 -0.040122 -0.000150 0.000566 9 H -0.001119 -0.001120 0.616933 0.377870 0.005619 -0.007278 10 C -0.040121 -0.040122 0.377870 4.832028 -0.033075 -0.028101 11 H -0.023460 -0.000150 0.005619 -0.033075 0.575654 -0.041733 12 H -0.009416 0.000566 -0.007278 -0.028101 -0.041733 0.577431 13 H 0.000566 -0.009417 -0.007278 -0.028101 -0.000122 -0.000204 14 H -0.000150 -0.023461 0.005619 -0.033075 0.004800 -0.000122 15 C -0.021669 0.148994 -0.053272 0.552788 -0.008039 0.005481 16 C 0.148987 -0.021669 -0.053271 0.552795 0.375408 0.359544 13 14 15 16 1 H -0.000048 0.001524 -0.001120 -0.001119 2 C 0.002180 -0.007680 -0.040122 -0.040121 3 H -0.002097 0.002416 -0.023461 -0.000150 4 H -0.000790 -0.002097 -0.009417 0.000566 5 H -0.000002 -0.000044 0.000566 -0.009416 6 H -0.000044 0.000066 -0.000150 -0.023460 7 C 0.000566 -0.000150 -0.021669 0.148987 8 C -0.009417 -0.023461 0.148994 -0.021669 9 H -0.007278 0.005619 -0.053272 -0.053271 10 C -0.028101 -0.033075 0.552788 0.552795 11 H -0.000122 0.004800 -0.008039 0.375408 12 H -0.000204 -0.000122 0.005481 0.359544 13 H 0.577431 -0.041732 0.359544 0.005481 14 H -0.041732 0.575655 0.375408 -0.008038 15 C 0.359544 0.375408 5.092109 -0.047649 16 C 0.005481 -0.008038 -0.047649 5.092106 Mulliken charges: 1 1 H 0.114870 2 C -0.045980 3 H 0.150913 4 H 0.144634 5 H 0.144633 6 H 0.150913 7 C -0.329992 8 C -0.329990 9 H 0.114870 10 C -0.045980 11 H 0.150913 12 H 0.144633 13 H 0.144634 14 H 0.150913 15 C -0.329990 16 C -0.329992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.068889 7 C -0.034446 8 C -0.034443 10 C 0.068889 15 C -0.034443 16 C -0.034446 APT charges: 1 1 H 0.009291 2 C -0.200054 3 H -0.029355 4 H -0.001803 5 H -0.001803 6 H -0.029354 7 C 0.126538 8 C 0.126540 9 H 0.009291 10 C -0.200054 11 H -0.029354 12 H -0.001803 13 H -0.001803 14 H -0.029355 15 C 0.126540 16 C 0.126538 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.190763 7 C 0.095381 8 C 0.095382 10 C -0.190763 15 C 0.095382 16 C 0.095381 Electronic spatial extent (au): = 570.9769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3937 YY= -42.3908 ZZ= -35.5133 XY= 1.6845 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7055 YY= -4.2915 ZZ= 2.5860 XY= 1.6845 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2924 YYYY= -385.7901 ZZZZ= -319.8594 XXXY= 1.7190 XXXZ= 0.0000 YYYX= 10.6047 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1306 XXZZ= -70.6375 YYZZ= -111.3861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4106 N-N= 2.306445257276D+02 E-N=-1.003424155934D+03 KE= 2.321960430263D+02 Symmetry A KE= 1.166594624189D+02 Symmetry B KE= 1.155365806074D+02 Exact polarizability: 53.197 5.974 72.914 0.000 0.000 75.881 Approx polarizability: 78.895 14.393 136.832 0.000 0.000 119.492 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.3598 -0.0008 0.0003 0.0006 21.5705 27.1004 Low frequencies --- 39.2434 194.4948 268.2299 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4004096 8.5686393 1.9432371 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.3598 194.4948 268.1972 Red. masses -- 10.4766 2.1440 7.9717 Frc consts -- 1.9730 0.0478 0.3378 IR Inten -- 0.0864 0.8664 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 3 1 -0.01 0.11 0.03 -0.14 -0.17 -0.20 -0.04 0.14 -0.04 4 1 -0.01 -0.14 -0.03 -0.33 -0.01 0.05 -0.03 0.24 0.02 5 1 0.01 0.14 -0.03 0.33 0.01 0.05 -0.03 0.24 -0.02 6 1 0.01 -0.11 0.03 0.14 0.17 -0.20 -0.04 0.14 0.04 7 6 -0.08 0.45 0.04 0.15 0.04 -0.03 -0.08 0.38 0.00 8 6 0.08 -0.45 0.04 -0.15 -0.04 -0.03 -0.08 0.38 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 10 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 11 1 -0.01 0.11 0.03 -0.14 -0.17 -0.20 0.04 -0.14 0.04 12 1 -0.01 -0.14 -0.03 -0.33 -0.01 0.05 0.03 -0.24 -0.02 13 1 0.01 0.14 -0.03 0.33 0.01 0.05 0.03 -0.24 0.02 14 1 0.01 -0.11 0.03 0.14 0.17 -0.20 0.04 -0.14 -0.04 15 6 -0.08 0.45 0.04 0.15 0.04 -0.03 0.08 -0.38 0.00 16 6 0.08 -0.45 0.04 -0.15 -0.04 -0.03 0.08 -0.38 0.00 4 5 6 B B A Frequencies -- 375.5359 387.9411 439.2986 Red. masses -- 1.9547 4.2984 1.7814 Frc consts -- 0.1624 0.3811 0.2026 IR Inten -- 3.2982 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.35 0.00 0.00 0.00 0.11 0.16 -0.16 0.00 2 6 0.15 -0.07 0.00 0.00 0.00 0.12 0.11 -0.01 0.00 3 1 -0.09 0.16 -0.26 -0.05 0.26 0.24 -0.08 -0.03 -0.34 4 1 -0.18 -0.03 0.02 0.06 0.14 0.14 -0.27 -0.07 0.04 5 1 -0.18 -0.03 -0.02 -0.06 -0.14 0.14 -0.27 -0.07 -0.04 6 1 -0.09 0.16 0.26 0.05 -0.26 0.24 -0.08 -0.03 0.34 7 6 -0.06 0.04 0.06 0.04 -0.19 0.17 -0.06 -0.01 0.09 8 6 -0.06 0.04 -0.06 -0.04 0.19 0.17 -0.06 -0.01 -0.09 9 1 0.25 -0.35 0.00 0.00 0.00 -0.11 -0.16 0.16 0.00 10 6 0.15 -0.07 0.00 0.00 0.00 -0.12 -0.11 0.01 0.00 11 1 -0.09 0.16 -0.26 0.05 -0.26 -0.24 0.08 0.03 0.34 12 1 -0.18 -0.03 0.02 -0.06 -0.14 -0.14 0.27 0.07 -0.04 13 1 -0.18 -0.03 -0.02 0.06 0.14 -0.14 0.27 0.07 0.04 14 1 -0.09 0.16 0.26 -0.05 0.26 -0.24 0.08 0.03 -0.34 15 6 -0.06 0.04 0.06 -0.04 0.19 -0.17 0.06 0.01 -0.09 16 6 -0.06 0.04 -0.06 0.04 -0.19 -0.17 0.06 0.01 0.09 7 8 9 B A A Frequencies -- 487.1604 518.3951 780.2938 Red. masses -- 1.5354 2.7516 1.3933 Frc consts -- 0.2147 0.4357 0.4998 IR Inten -- 1.2517 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.39 0.00 -0.12 0.58 0.00 -0.17 0.46 0.00 2 6 0.03 0.10 0.00 0.02 0.24 0.00 0.05 -0.11 0.00 3 1 0.01 -0.20 -0.26 0.08 -0.07 -0.14 0.03 -0.12 -0.08 4 1 -0.23 0.00 0.03 -0.04 -0.05 0.01 -0.16 0.27 0.02 5 1 -0.23 0.00 -0.03 -0.04 -0.05 -0.01 -0.16 0.27 -0.02 6 1 0.01 -0.20 0.26 0.08 -0.07 0.14 0.03 -0.12 0.08 7 6 0.01 -0.05 0.06 0.08 -0.03 0.06 0.02 0.00 -0.03 8 6 0.01 -0.05 -0.06 0.08 -0.03 -0.06 0.02 0.00 0.03 9 1 -0.08 0.39 0.00 0.12 -0.58 0.00 0.17 -0.46 0.00 10 6 0.03 0.10 0.00 -0.02 -0.24 0.00 -0.05 0.11 0.00 11 1 0.01 -0.20 -0.26 -0.08 0.07 0.14 -0.03 0.12 0.08 12 1 -0.23 0.00 0.03 0.04 0.05 -0.01 0.16 -0.27 -0.02 13 1 -0.23 0.00 -0.03 0.04 0.05 0.01 0.16 -0.27 0.02 14 1 0.01 -0.20 0.26 -0.08 0.07 -0.14 -0.03 0.12 -0.08 15 6 0.01 -0.05 0.06 -0.08 0.03 -0.06 -0.02 0.00 0.03 16 6 0.01 -0.05 -0.06 -0.08 0.03 0.06 -0.02 0.00 -0.03 10 11 12 B B A Frequencies -- 791.5799 828.6081 883.1934 Red. masses -- 1.7492 1.1731 1.1210 Frc consts -- 0.6458 0.4746 0.5152 IR Inten -- 169.1399 0.0000 30.2051 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.40 0.00 0.00 0.00 -0.08 0.00 0.00 0.17 2 6 -0.03 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 3 1 -0.02 0.11 0.04 0.07 -0.27 -0.21 0.01 -0.10 0.12 4 1 0.11 -0.33 0.03 -0.27 0.19 0.12 0.23 -0.40 -0.01 5 1 0.11 -0.33 -0.03 0.27 -0.19 0.12 -0.22 0.40 -0.01 6 1 -0.02 0.11 -0.04 -0.07 0.27 -0.21 -0.01 0.10 0.12 7 6 0.00 -0.05 0.03 -0.05 -0.02 0.03 0.02 0.00 -0.04 8 6 0.00 -0.05 -0.03 0.05 0.02 0.03 -0.02 0.00 -0.04 9 1 0.19 -0.40 0.00 0.00 0.00 0.08 0.00 0.00 0.17 10 6 -0.03 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 11 1 -0.02 0.11 0.04 -0.07 0.27 0.21 0.01 -0.10 0.12 12 1 0.11 -0.33 0.03 0.27 -0.19 -0.12 0.22 -0.40 -0.01 13 1 0.11 -0.33 -0.03 -0.27 0.19 -0.12 -0.23 0.40 -0.01 14 1 -0.02 0.11 -0.04 0.07 -0.27 0.21 -0.01 0.10 0.12 15 6 0.00 -0.05 0.03 0.05 0.02 -0.03 0.02 0.00 -0.04 16 6 0.00 -0.05 -0.03 -0.05 -0.02 -0.03 -0.02 0.00 -0.04 13 14 15 A A B Frequencies -- 940.6432 988.8239 989.9760 Red. masses -- 1.2568 1.6904 1.1778 Frc consts -- 0.6552 0.9738 0.6801 IR Inten -- 1.1427 0.0000 18.7954 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.19 0.16 -0.33 0.00 -0.14 0.43 0.00 2 6 0.00 0.00 -0.03 -0.01 0.09 0.00 0.05 -0.03 0.00 3 1 -0.08 0.20 0.29 -0.01 0.06 -0.10 -0.05 0.25 0.07 4 1 0.15 0.20 -0.19 -0.27 0.25 0.14 0.19 -0.19 -0.07 5 1 -0.15 -0.20 -0.19 -0.27 0.25 -0.14 0.19 -0.19 0.07 6 1 0.08 -0.20 0.29 -0.01 0.06 0.10 -0.05 0.25 -0.07 7 6 0.07 0.01 0.00 0.03 -0.03 -0.10 -0.03 -0.01 0.04 8 6 -0.07 -0.01 0.00 0.03 -0.03 0.10 -0.03 -0.01 -0.04 9 1 0.00 0.00 0.19 -0.16 0.33 0.00 -0.14 0.43 0.00 10 6 0.00 0.00 -0.03 0.01 -0.09 0.00 0.05 -0.03 0.00 11 1 -0.08 0.20 0.29 0.01 -0.06 0.10 -0.05 0.25 0.07 12 1 0.15 0.20 -0.19 0.27 -0.25 -0.14 0.19 -0.19 -0.07 13 1 -0.15 -0.20 -0.19 0.27 -0.25 0.14 0.19 -0.19 0.07 14 1 0.08 -0.20 0.29 0.01 -0.06 -0.10 -0.05 0.25 -0.07 15 6 0.07 0.01 0.00 -0.03 0.03 0.10 -0.03 -0.01 0.04 16 6 -0.07 -0.01 0.00 -0.03 0.03 -0.10 -0.03 -0.01 -0.04 16 17 18 B B A Frequencies -- 1002.3129 1036.7474 1053.6634 Red. masses -- 1.0371 1.6539 1.2805 Frc consts -- 0.6139 1.0474 0.8376 IR Inten -- 0.0000 0.2475 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.27 0.00 -0.16 0.00 -0.01 0.10 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 3 1 0.03 -0.24 0.23 0.02 0.07 0.04 0.02 -0.19 -0.01 4 1 0.07 0.26 -0.16 0.12 0.33 -0.30 -0.05 -0.38 0.25 5 1 -0.07 -0.26 -0.16 0.12 0.33 0.30 -0.05 -0.38 -0.25 6 1 -0.03 0.24 0.23 0.02 0.07 -0.04 0.02 -0.19 0.01 7 6 0.02 0.01 -0.01 0.01 -0.03 0.11 -0.01 0.02 -0.07 8 6 -0.02 -0.01 -0.01 0.01 -0.03 -0.11 -0.01 0.02 0.07 9 1 0.00 0.00 -0.27 0.00 -0.16 0.00 0.01 -0.10 0.00 10 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 11 1 -0.03 0.24 -0.23 0.02 0.07 0.04 -0.02 0.19 0.01 12 1 -0.07 -0.26 0.16 0.12 0.33 -0.30 0.05 0.38 -0.25 13 1 0.07 0.26 0.16 0.12 0.33 0.30 0.05 0.38 0.25 14 1 0.03 -0.24 -0.23 0.02 0.07 -0.04 -0.02 0.19 -0.01 15 6 -0.02 -0.01 0.01 0.01 -0.03 0.11 0.01 -0.02 0.07 16 6 0.02 0.01 0.01 0.01 -0.03 -0.11 0.01 -0.02 -0.07 19 20 21 A B A Frequencies -- 1056.4118 1127.6022 1127.7359 Red. masses -- 1.0493 1.2298 1.2096 Frc consts -- 0.6899 0.9213 0.9064 IR Inten -- 1.4562 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.06 0.26 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.01 0.00 3 1 -0.09 0.41 -0.12 -0.04 0.33 -0.06 -0.12 0.43 0.02 4 1 -0.02 -0.20 0.09 -0.08 0.34 -0.08 -0.01 -0.07 0.04 5 1 0.02 0.20 0.09 0.08 -0.34 -0.08 -0.01 -0.07 -0.04 6 1 0.09 -0.41 -0.12 0.04 -0.33 -0.06 -0.12 0.43 -0.02 7 6 0.03 -0.01 0.01 -0.02 0.06 0.02 -0.05 -0.03 -0.03 8 6 -0.03 0.01 0.01 0.02 -0.06 0.02 -0.05 -0.03 0.03 9 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.06 -0.26 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.01 0.00 11 1 -0.09 0.41 -0.12 0.04 -0.33 0.06 0.12 -0.43 -0.02 12 1 -0.02 -0.20 0.09 0.08 -0.34 0.08 0.01 0.07 -0.04 13 1 0.02 0.20 0.09 -0.08 0.34 0.08 0.01 0.07 0.04 14 1 0.09 -0.41 -0.12 -0.04 0.33 0.06 0.12 -0.43 0.02 15 6 0.03 -0.01 0.01 0.02 -0.06 -0.02 0.05 0.03 0.03 16 6 -0.03 0.01 0.01 -0.02 0.06 -0.02 0.05 0.03 -0.03 22 23 24 B A A Frequencies -- 1161.2222 1260.0247 1271.5944 Red. masses -- 1.3806 1.4094 1.8616 Frc consts -- 1.0968 1.3184 1.7735 IR Inten -- 0.5108 1.5023 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 0.00 0.00 0.00 0.54 -0.16 -0.03 0.00 2 6 -0.02 0.02 0.00 0.00 0.00 0.09 -0.14 -0.07 0.00 3 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 0.02 0.20 -0.39 4 1 -0.15 0.18 0.06 0.03 0.09 -0.08 -0.03 -0.12 0.08 5 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 -0.03 -0.12 -0.08 6 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 0.02 0.20 0.39 7 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 0.08 0.03 0.01 8 6 0.03 -0.06 0.06 0.05 0.00 -0.04 0.08 0.03 -0.01 9 1 -0.02 0.04 0.00 0.00 0.00 0.54 0.16 0.03 0.00 10 6 -0.02 0.02 0.00 0.00 0.00 0.09 0.14 0.07 0.00 11 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 -0.02 -0.20 0.39 12 1 -0.15 0.18 0.06 0.03 0.09 -0.08 0.03 0.12 -0.08 13 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 0.03 0.12 0.08 14 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 -0.02 -0.20 -0.39 15 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 -0.08 -0.03 -0.01 16 6 0.03 -0.06 0.06 0.05 0.00 -0.04 -0.08 -0.03 0.01 25 26 27 B B A Frequencies -- 1297.1158 1301.6699 1439.5377 Red. masses -- 1.2889 2.0171 1.4093 Frc consts -- 1.2777 2.0136 1.7207 IR Inten -- 0.0000 1.7090 0.5718 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.62 0.17 0.05 0.00 0.00 0.00 0.46 2 6 0.00 0.00 -0.06 0.14 0.08 0.00 0.00 0.00 -0.13 3 1 -0.04 -0.09 0.20 -0.05 -0.09 0.38 0.02 0.03 0.17 4 1 -0.05 0.05 0.02 -0.04 0.22 -0.06 -0.24 -0.10 0.20 5 1 0.05 -0.05 0.02 -0.04 0.22 0.06 0.24 0.10 0.20 6 1 0.04 0.09 0.20 -0.05 -0.09 -0.38 -0.02 -0.03 0.17 7 6 0.05 0.03 0.04 -0.07 -0.05 -0.04 -0.02 -0.02 0.01 8 6 -0.05 -0.03 0.04 -0.07 -0.05 0.04 0.02 0.02 0.01 9 1 0.00 0.00 0.62 0.17 0.05 0.00 0.00 0.00 0.46 10 6 0.00 0.00 0.06 0.14 0.08 0.00 0.00 0.00 -0.13 11 1 0.04 0.09 -0.20 -0.05 -0.09 0.38 0.02 0.03 0.17 12 1 0.05 -0.05 -0.02 -0.04 0.22 -0.06 -0.24 -0.10 0.20 13 1 -0.05 0.05 -0.02 -0.04 0.22 0.06 0.24 0.10 0.20 14 1 -0.04 -0.09 -0.20 -0.05 -0.09 -0.38 -0.02 -0.03 0.17 15 6 -0.05 -0.03 -0.04 -0.07 -0.05 -0.04 -0.02 -0.02 0.01 16 6 0.05 0.03 -0.04 -0.07 -0.05 0.04 0.02 0.02 0.01 28 29 30 B B A Frequencies -- 1472.6361 1549.5498 1550.5718 Red. masses -- 1.2275 1.2598 1.2368 Frc consts -- 1.5685 1.7823 1.7520 IR Inten -- 0.0000 7.3000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.04 0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.00 -0.09 0.02 0.03 0.00 -0.02 -0.02 0.00 3 1 0.01 0.10 0.27 -0.05 -0.09 -0.32 0.05 0.09 0.32 4 1 -0.30 -0.06 0.19 0.32 0.07 -0.15 -0.33 -0.05 0.15 5 1 0.30 0.06 0.19 0.32 0.07 0.15 -0.33 -0.05 -0.15 6 1 -0.01 -0.10 0.27 -0.05 -0.09 0.32 0.05 0.09 -0.32 7 6 -0.02 0.01 0.00 -0.04 -0.01 -0.06 0.03 0.01 0.06 8 6 0.02 -0.01 0.00 -0.04 -0.01 0.06 0.03 0.01 -0.06 9 1 0.00 0.00 -0.26 0.04 0.01 0.00 0.03 0.02 0.00 10 6 0.00 0.00 0.09 0.02 0.03 0.00 0.02 0.02 0.00 11 1 -0.01 -0.10 -0.27 -0.05 -0.09 -0.32 -0.05 -0.09 -0.32 12 1 0.30 0.06 -0.19 0.32 0.07 -0.15 0.33 0.05 -0.15 13 1 -0.30 -0.06 -0.19 0.32 0.07 0.15 0.33 0.05 0.15 14 1 0.01 0.10 -0.27 -0.05 -0.09 0.32 -0.05 -0.09 0.32 15 6 0.02 -0.01 0.00 -0.04 -0.01 -0.06 -0.03 -0.01 -0.06 16 6 -0.02 0.01 0.00 -0.04 -0.01 0.06 -0.03 -0.01 0.06 31 32 33 A B B Frequencies -- 1556.0397 1609.3690 3127.7931 Red. masses -- 1.6142 2.9371 1.0584 Frc consts -- 2.3027 4.4820 6.1004 IR Inten -- 0.0017 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 3 1 0.04 0.11 0.33 -0.07 -0.04 -0.31 -0.34 -0.05 0.02 4 1 -0.29 0.01 0.07 0.22 0.03 -0.01 0.16 0.11 0.30 5 1 0.29 -0.01 0.07 -0.22 -0.03 -0.01 -0.16 -0.11 0.30 6 1 -0.04 -0.11 0.33 0.07 0.04 -0.31 0.34 0.05 0.02 7 6 -0.03 0.01 -0.08 0.03 0.03 0.13 -0.02 0.00 -0.03 8 6 0.03 -0.01 -0.08 -0.03 -0.03 0.13 0.02 0.00 -0.03 9 1 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 11 1 0.04 0.11 0.33 0.07 0.04 0.31 0.34 0.05 -0.02 12 1 -0.29 0.01 0.07 -0.22 -0.03 0.01 -0.16 -0.11 -0.30 13 1 0.29 -0.01 0.07 0.22 0.03 0.01 0.16 0.11 -0.30 14 1 -0.04 -0.11 0.33 -0.07 -0.04 0.31 -0.34 -0.05 -0.02 15 6 -0.03 0.01 -0.08 -0.03 -0.03 -0.13 0.02 0.00 0.03 16 6 0.03 -0.01 -0.08 0.03 0.03 -0.13 -0.02 0.00 0.03 34 35 36 B A A Frequencies -- 3128.8475 3132.0114 3132.5816 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1054 6.1109 6.1291 IR Inten -- 25.3234 52.8955 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.08 0.00 0.00 0.00 0.00 0.28 0.11 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 1 -0.30 -0.05 0.01 0.35 0.05 -0.02 0.28 0.05 -0.01 4 1 0.16 0.12 0.31 -0.15 -0.11 -0.29 -0.15 -0.11 -0.29 5 1 0.16 0.12 -0.31 0.15 0.11 -0.29 -0.15 -0.11 0.29 6 1 -0.30 -0.05 -0.01 -0.35 -0.05 -0.02 0.28 0.05 0.01 7 6 0.01 -0.01 0.03 0.02 0.00 0.03 -0.01 0.00 -0.03 8 6 0.01 -0.01 -0.03 -0.02 0.00 0.03 -0.01 0.00 0.03 9 1 -0.20 -0.08 0.00 0.00 0.00 0.00 -0.28 -0.11 0.00 10 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 11 1 -0.30 -0.05 0.01 0.35 0.05 -0.02 -0.28 -0.05 0.01 12 1 0.16 0.12 0.31 -0.15 -0.11 -0.29 0.15 0.11 0.29 13 1 0.16 0.12 -0.31 0.15 0.11 -0.29 0.15 0.11 -0.29 14 1 -0.30 -0.05 -0.01 -0.35 -0.05 -0.02 -0.28 -0.05 -0.01 15 6 0.01 -0.01 0.03 0.02 0.00 0.03 0.01 0.00 0.03 16 6 0.01 -0.01 -0.03 -0.02 0.00 0.03 0.01 0.00 -0.03 37 38 39 B A A Frequencies -- 3143.7540 3145.0204 3196.2269 Red. masses -- 1.0886 1.0862 1.1148 Frc consts -- 6.3388 6.3298 6.7102 IR Inten -- 21.7871 0.0000 11.2409 Atom AN X Y Z X Y Z X Y Z 1 1 0.60 0.24 0.00 -0.57 -0.23 0.00 0.00 0.00 0.00 2 6 -0.05 -0.02 0.00 0.05 0.02 0.00 0.00 0.00 0.00 3 1 -0.19 -0.03 0.01 0.22 0.03 -0.02 -0.34 -0.05 0.03 4 1 0.02 0.01 0.03 -0.04 -0.03 -0.07 -0.14 -0.12 -0.30 5 1 0.02 0.01 -0.03 -0.04 -0.03 0.07 0.14 0.12 -0.30 6 1 -0.19 -0.03 -0.01 0.22 0.03 0.02 0.34 0.05 0.03 7 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 8 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 9 1 0.60 0.24 0.00 0.57 0.23 0.00 0.00 0.00 0.00 10 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 11 1 -0.19 -0.03 0.01 -0.22 -0.03 0.02 -0.34 -0.05 0.03 12 1 0.02 0.01 0.03 0.04 0.03 0.07 -0.14 -0.12 -0.30 13 1 0.02 0.01 -0.03 0.04 0.03 -0.07 0.14 0.12 -0.30 14 1 -0.19 -0.03 -0.01 -0.22 -0.03 -0.02 0.34 0.05 0.03 15 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 16 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 40 41 42 A B B Frequencies -- 3199.5518 3200.3750 3202.6141 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7212 6.7221 6.7201 IR Inten -- 0.0000 0.0000 62.1683 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.06 0.00 0.00 0.00 0.00 0.16 0.06 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 -0.34 -0.05 0.03 0.35 0.05 -0.03 0.35 0.05 -0.03 4 1 -0.14 -0.11 -0.30 0.14 0.11 0.29 0.13 0.11 0.28 5 1 -0.14 -0.11 0.30 -0.14 -0.11 0.30 0.13 0.11 -0.28 6 1 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 0.35 0.05 0.03 7 6 0.04 0.01 -0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 8 6 0.04 0.01 0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 9 1 0.15 0.06 0.00 0.00 0.00 0.00 0.16 0.06 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 0.05 -0.03 12 1 0.14 0.11 0.30 -0.14 -0.11 -0.30 0.13 0.11 0.28 13 1 0.14 0.11 -0.30 0.14 0.11 -0.29 0.13 0.11 -0.28 14 1 0.34 0.05 0.03 0.35 0.05 0.03 0.35 0.05 0.03 15 6 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.02 16 6 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73259 443.13920 733.71386 X -0.01652 0.00000 0.99986 Y 0.99986 0.00000 0.01652 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21668 0.19546 0.11805 Rotational constants (GHZ): 4.51487 4.07263 2.45973 1 imaginary frequencies ignored. Zero-point vibrational energy 372976.0 (Joules/Mol) 89.14341 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.83 385.88 540.31 558.16 632.05 (Kelvin) 700.91 745.85 1122.67 1138.91 1192.18 1270.72 1353.37 1422.70 1424.35 1442.10 1491.65 1515.98 1519.94 1622.37 1622.56 1670.74 1812.89 1829.54 1866.26 1872.81 2071.17 2118.79 2229.45 2230.92 2238.79 2315.52 4500.19 4501.71 4506.26 4507.08 4523.16 4524.98 4598.65 4603.44 4604.62 4607.84 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147979 Thermal correction to Enthalpy= 0.148923 Thermal correction to Gibbs Free Energy= 0.113829 Sum of electronic and zero-point Energies= -234.414923 Sum of electronic and thermal Energies= -234.409004 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.858 23.275 73.861 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.081 17.314 9.743 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.608 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.008 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.438754D-52 -52.357779 -120.558242 Total V=0 0.965418D+13 12.984715 29.898412 Vib (Bot) 0.232642D-64 -64.633311 -148.823699 Vib (Bot) 1 0.102733D+01 0.011709 0.026960 Vib (Bot) 2 0.721255D+00 -0.141911 -0.326762 Vib (Bot) 3 0.482957D+00 -0.316091 -0.727827 Vib (Bot) 4 0.463460D+00 -0.333988 -0.769035 Vib (Bot) 5 0.393736D+00 -0.404795 -0.932075 Vib (Bot) 6 0.341194D+00 -0.466998 -1.075303 Vib (Bot) 7 0.311830D+00 -0.506082 -1.165296 Vib (V=0) 0.511898D+01 0.709183 1.632955 Vib (V=0) 1 0.164254D+01 0.215516 0.496245 Vib (V=0) 2 0.137762D+01 0.139128 0.320354 Vib (V=0) 3 0.119516D+01 0.077426 0.178280 Vib (V=0) 4 0.118176D+01 0.072529 0.167004 Vib (V=0) 5 0.113642D+01 0.055538 0.127881 Vib (V=0) 6 0.110532D+01 0.043488 0.100136 Vib (V=0) 7 0.108927D+01 0.037135 0.085507 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645260D+05 4.809735 11.074823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004236 -0.000007316 -0.000001159 2 6 0.000048842 -0.000036873 0.000001005 3 1 0.000003433 -0.000011806 -0.000016920 4 1 0.000000124 0.000011003 0.000004657 5 1 0.000000869 0.000010440 -0.000004892 6 1 0.000003720 -0.000012557 0.000017510 7 6 -0.000020892 0.000040765 -0.000044698 8 6 -0.000019548 0.000038102 0.000044497 9 1 -0.000004236 0.000007316 -0.000001159 10 6 -0.000048842 0.000036873 0.000001005 11 1 -0.000003720 0.000012557 0.000017510 12 1 -0.000000869 -0.000010440 -0.000004892 13 1 -0.000000124 -0.000011003 0.000004657 14 1 -0.000003433 0.000011806 -0.000016920 15 6 0.000019548 -0.000038102 0.000044497 16 6 0.000020892 -0.000040765 -0.000044698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048842 RMS 0.000023203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029361 RMS 0.000009870 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03981 0.00455 0.00759 0.00946 0.01135 Eigenvalues --- 0.01542 0.02425 0.02544 0.03867 0.04041 Eigenvalues --- 0.04297 0.04575 0.05225 0.05364 0.05465 Eigenvalues --- 0.05733 0.05797 0.05831 0.06040 0.07186 Eigenvalues --- 0.07391 0.07587 0.08851 0.10564 0.11483 Eigenvalues --- 0.13873 0.15154 0.15280 0.34238 0.34809 Eigenvalues --- 0.34956 0.35053 0.35135 0.35228 0.35273 Eigenvalues --- 0.35526 0.35580 0.35683 0.35880 0.41728 Eigenvalues --- 0.45064 0.47060 Eigenvectors required to have negative eigenvalues: R8 R9 R3 R11 R2 1 0.56410 -0.56409 0.11343 0.11343 -0.11343 R12 D11 D35 D4 D42 1 -0.11343 0.10874 0.10874 0.10873 0.10873 Angle between quadratic step and forces= 53.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041924 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.99D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.65991 0.00003 0.00000 -0.00011 -0.00011 2.65980 R3 2.65992 0.00003 0.00000 -0.00012 -0.00012 2.65980 R4 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 R5 2.05958 0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05958 0.00001 0.00000 -0.00002 -0.00002 2.05956 R7 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 R8 3.71624 0.00001 0.00000 0.00224 0.00224 3.71848 R9 3.71620 0.00001 0.00000 0.00227 0.00227 3.71848 R10 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R11 2.65992 0.00003 0.00000 -0.00012 -0.00012 2.65980 R12 2.65991 0.00003 0.00000 -0.00011 -0.00011 2.65980 R13 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 R14 2.05958 0.00001 0.00000 -0.00002 -0.00002 2.05956 R15 2.05958 0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05712 A1 2.05305 0.00000 0.00000 0.00010 0.00010 2.05315 A2 2.05302 0.00000 0.00000 0.00012 0.00012 2.05315 A3 2.09344 0.00001 0.00000 0.00015 0.00015 2.09359 A4 2.06363 0.00000 0.00000 0.00030 0.00030 2.06393 A5 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 A6 1.80918 -0.00001 0.00000 -0.00048 -0.00048 1.80869 A7 1.96309 0.00000 0.00000 0.00035 0.00035 1.96344 A8 1.78705 0.00001 0.00000 -0.00004 -0.00004 1.78701 A9 1.70650 0.00000 0.00000 -0.00047 -0.00047 1.70603 A10 2.05889 0.00000 0.00000 0.00001 0.00000 2.05889 A11 2.06363 0.00000 0.00000 0.00030 0.00030 2.06393 A12 1.80917 -0.00001 0.00000 -0.00048 -0.00048 1.80869 A13 1.96310 0.00000 0.00000 0.00034 0.00034 1.96344 A14 1.70651 0.00000 0.00000 -0.00048 -0.00048 1.70603 A15 1.78704 0.00001 0.00000 -0.00003 -0.00003 1.78701 A16 2.05302 0.00000 0.00000 0.00012 0.00012 2.05315 A17 2.05305 0.00000 0.00000 0.00010 0.00010 2.05315 A18 2.09344 0.00001 0.00000 0.00015 0.00015 2.09359 A19 1.80917 -0.00001 0.00000 -0.00048 -0.00048 1.80869 A20 1.78704 0.00001 0.00000 -0.00003 -0.00003 1.78701 A21 1.70651 0.00000 0.00000 -0.00048 -0.00048 1.70603 A22 2.06363 0.00000 0.00000 0.00030 0.00030 2.06393 A23 2.05889 0.00000 0.00000 0.00001 0.00000 2.05889 A24 1.96310 0.00000 0.00000 0.00034 0.00034 1.96344 A25 1.80918 -0.00001 0.00000 -0.00048 -0.00048 1.80869 A26 1.70650 0.00000 0.00000 -0.00047 -0.00047 1.70603 A27 1.78705 0.00001 0.00000 -0.00004 -0.00004 1.78701 A28 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 A29 2.06363 0.00000 0.00000 0.00030 0.00030 2.06393 A30 1.96309 0.00000 0.00000 0.00035 0.00035 1.96344 D1 -0.39499 0.00000 0.00000 0.00029 0.00029 -0.39470 D2 -2.85482 -0.00001 0.00000 -0.00082 -0.00082 -2.85563 D3 1.56684 0.00000 0.00000 0.00005 0.00005 1.56689 D4 -3.09871 -0.00001 0.00000 -0.00067 -0.00067 -3.09938 D5 0.72465 -0.00002 0.00000 -0.00178 -0.00178 0.72287 D6 -1.13688 -0.00001 0.00000 -0.00091 -0.00091 -1.13779 D7 2.85484 0.00001 0.00000 0.00080 0.00080 2.85564 D8 0.39500 0.00000 0.00000 -0.00030 -0.00030 0.39470 D9 -1.56681 0.00000 0.00000 -0.00008 -0.00008 -1.56689 D10 -0.72463 0.00002 0.00000 0.00176 0.00176 -0.72287 D11 3.09872 0.00001 0.00000 0.00066 0.00066 3.09938 D12 1.13691 0.00001 0.00000 0.00088 0.00088 1.13779 D13 0.94257 -0.00001 0.00000 0.00032 0.00032 0.94288 D14 -1.17537 0.00000 0.00000 0.00064 0.00064 -1.17474 D15 3.09799 0.00000 0.00000 0.00042 0.00042 3.09842 D16 3.09799 0.00000 0.00000 0.00042 0.00042 3.09842 D17 0.98006 0.00000 0.00000 0.00074 0.00074 0.98080 D18 -1.02977 0.00000 0.00000 0.00053 0.00053 -1.02923 D19 -1.17537 0.00000 0.00000 0.00064 0.00064 -1.17474 D20 2.98988 0.00001 0.00000 0.00095 0.00095 2.99083 D21 0.98006 0.00000 0.00000 0.00074 0.00074 0.98080 D22 -0.94262 0.00001 0.00000 -0.00026 -0.00026 -0.94288 D23 -3.09804 0.00000 0.00000 -0.00038 -0.00038 -3.09842 D24 1.17531 0.00000 0.00000 -0.00058 -0.00058 1.17474 D25 1.17531 0.00000 0.00000 -0.00058 -0.00058 1.17474 D26 -0.98010 0.00000 0.00000 -0.00069 -0.00069 -0.98080 D27 -2.98993 -0.00001 0.00000 -0.00090 -0.00090 -2.99083 D28 -3.09804 0.00000 0.00000 -0.00038 -0.00038 -3.09842 D29 1.02973 0.00000 0.00000 -0.00049 -0.00049 1.02923 D30 -0.98010 0.00000 0.00000 -0.00069 -0.00069 -0.98080 D31 -1.56681 0.00000 0.00000 -0.00008 -0.00008 -1.56689 D32 0.39500 0.00000 0.00000 -0.00030 -0.00030 0.39470 D33 2.85484 0.00001 0.00000 0.00080 0.00080 2.85564 D34 1.13691 0.00001 0.00000 0.00088 0.00088 1.13779 D35 3.09872 0.00001 0.00000 0.00066 0.00066 3.09938 D36 -0.72463 0.00002 0.00000 0.00176 0.00176 -0.72287 D37 1.56684 0.00000 0.00000 0.00005 0.00005 1.56689 D38 -2.85482 -0.00001 0.00000 -0.00082 -0.00082 -2.85563 D39 -0.39499 0.00000 0.00000 0.00029 0.00029 -0.39470 D40 -1.13688 -0.00001 0.00000 -0.00091 -0.00091 -1.13779 D41 0.72465 -0.00002 0.00000 -0.00178 -0.00178 0.72287 D42 -3.09871 -0.00001 0.00000 -0.00067 -0.00067 -3.09938 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.749175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,7) 1.4076 -DE/DX = 0.0 ! ! R3 R(2,8) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,8) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(7,16) 1.9666 -DE/DX = 0.0 ! ! R9 R(8,15) 1.9665 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(10,15) 1.4076 -DE/DX = 0.0 ! ! R12 R(10,16) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0886 -DE/DX = 0.0 ! ! R14 R(12,16) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(1,2,7) 117.6308 -DE/DX = 0.0 ! ! A2 A(1,2,8) 117.6296 -DE/DX = 0.0 ! ! A3 A(7,2,8) 119.9451 -DE/DX = 0.0 ! ! A4 A(2,7,5) 118.2375 -DE/DX = 0.0 ! ! A5 A(2,7,6) 117.9656 -DE/DX = 0.0 ! ! A6 A(2,7,16) 103.6581 -DE/DX = 0.0 ! ! A7 A(5,7,6) 112.4769 -DE/DX = 0.0 ! ! A8 A(5,7,16) 102.3903 -DE/DX = 0.0 ! ! A9 A(6,7,16) 97.7755 -DE/DX = 0.0 ! ! A10 A(2,8,3) 117.9656 -DE/DX = 0.0 ! ! A11 A(2,8,4) 118.2375 -DE/DX = 0.0 ! ! A12 A(2,8,15) 103.6578 -DE/DX = 0.0 ! ! A13 A(3,8,4) 112.4772 -DE/DX = 0.0 ! ! A14 A(3,8,15) 97.7761 -DE/DX = 0.0 ! ! A15 A(4,8,15) 102.3898 -DE/DX = 0.0 ! ! A16 A(9,10,15) 117.6296 -DE/DX = 0.0 ! ! A17 A(9,10,16) 117.6308 -DE/DX = 0.0 ! ! A18 A(15,10,16) 119.9451 -DE/DX = 0.0 ! ! A19 A(8,15,10) 103.6578 -DE/DX = 0.0 ! ! A20 A(8,15,13) 102.3898 -DE/DX = 0.0 ! ! A21 A(8,15,14) 97.7761 -DE/DX = 0.0 ! ! A22 A(10,15,13) 118.2375 -DE/DX = 0.0 ! ! A23 A(10,15,14) 117.9656 -DE/DX = 0.0 ! ! A24 A(13,15,14) 112.4772 -DE/DX = 0.0 ! ! A25 A(7,16,10) 103.6581 -DE/DX = 0.0 ! ! A26 A(7,16,11) 97.7755 -DE/DX = 0.0 ! ! A27 A(7,16,12) 102.3903 -DE/DX = 0.0 ! ! A28 A(10,16,11) 117.9656 -DE/DX = 0.0 ! ! A29 A(10,16,12) 118.2375 -DE/DX = 0.0 ! ! A30 A(11,16,12) 112.4769 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -22.6313 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -163.5691 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 89.7731 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.5428 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 41.5195 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -65.1383 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 163.57 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 22.6318 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -89.7717 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -41.5182 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.5435 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 65.14 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.005 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -67.3438 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.5019 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.5019 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.153 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.0013 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -67.3438 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 171.3073 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.153 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.0083 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.5047 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 67.3406 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 67.3406 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.1558 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -171.3105 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.5047 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 58.9989 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.1558 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -89.7717 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 22.6318 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 163.57 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 65.14 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.5435 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -41.5182 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 89.7731 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -163.5691 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -22.6313 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -65.1383 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 41.5195 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 03:55:17 2014.