Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3028. 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 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70769 -0.58998 -1.34921 H 0.88494 -0.272 -2.3599 H 0.30209 -1.57832 -1.24954 C 1.43797 -0.0407 -0.31332 H 1.99943 0.85612 -0.50881 C 1.22549 -0.40146 1.00302 H 0.84831 -1.37923 1.23295 H 1.79751 0.06044 1.78623 C -0.70769 0.58998 1.34921 H -0.88494 0.272 2.3599 H -0.30209 1.57832 1.24954 C -1.43797 0.0407 0.31332 H -1.99943 -0.85612 0.50881 C -1.22549 0.40146 -1.00302 H -0.84831 1.37923 -1.23295 H -1.79751 -0.06044 -1.78623 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.073 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3813 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.073 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3813 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3813 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0729 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9874 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0401 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 99.1861 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.767 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 93.9179 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.6339 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1028 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.969 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.105 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.7561 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.0383 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 99.6383 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 115.011 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 93.9028 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 99.1726 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 99.1861 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 93.9179 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 99.6339 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.9874 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 120.0401 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.767 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1028 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.969 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.105 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.6383 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 93.9028 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 99.1726 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.7561 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.0383 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.011 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 14.4191 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 178.7457 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 167.6569 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -28.0165 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -92.1525 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 72.1742 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -177.8091 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.7333 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 59.3885 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 66.088 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -172.8362 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.7144 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -55.0018 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 66.074 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.8043 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 27.996 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -178.7339 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -72.1765 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -167.6777 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -14.4076 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 92.1498 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 177.8091 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -66.088 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 55.0018 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.7333 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 172.8362 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -66.074 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -59.3885 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.7144 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 177.8043 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 92.1525 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -72.1742 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -14.4191 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -178.7457 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -167.6569 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 28.0165 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 72.1765 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -27.996 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 178.7339 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -92.1498 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 167.6777 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 14.4076 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999431 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848315 -1.379229 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999431 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848315 1.379229 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810821 0.000000 4 C 1.381333 2.132565 2.128612 0.000000 5 H 2.113312 2.437474 3.058780 1.075988 0.000000 6 C 2.415907 3.382595 2.704009 1.381318 2.113322 7 H 2.703741 3.759771 2.549660 2.128451 3.058693 8 H 3.382562 4.258368 3.760015 2.132512 2.437435 9 C 3.267572 4.127584 3.531948 2.786682 3.294168 10 H 4.127584 5.070005 4.226203 3.555250 4.109782 11 H 3.531948 4.226203 4.071213 2.844567 2.985024 12 C 2.786682 3.555250 2.844567 2.944542 3.627193 13 H 3.294168 4.109782 2.985024 3.627193 4.467464 14 C 2.199993 2.597805 2.512725 2.786609 3.294093 15 H 2.512458 2.645892 3.173448 2.844119 2.984572 16 H 2.597580 2.751256 2.645809 3.555023 4.109582 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811006 0.000000 9 C 2.199993 2.512458 2.597580 0.000000 10 H 2.597805 2.645892 2.751256 1.074261 0.000000 11 H 2.512725 3.173448 2.645809 1.072960 1.810821 12 C 2.786609 2.844119 3.555023 1.381333 2.132565 13 H 3.294093 2.984572 4.109582 2.113312 2.437474 14 C 3.267434 3.531438 4.127313 2.415907 3.382595 15 H 3.531438 4.070418 4.225522 2.703741 3.759771 16 H 4.127313 4.225522 5.069642 3.382562 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128612 0.000000 13 H 3.058780 1.075988 0.000000 14 C 2.704009 1.381318 2.113322 0.000000 15 H 2.549660 2.128451 3.058693 1.072920 0.000000 16 H 3.760015 2.132512 2.437435 1.074239 1.811006 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999431 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848315 -1.379229 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999431 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848315 1.379229 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618999 3.6638393 2.3301439 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7215429220 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= 2.94D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -234.551985683 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.88D-02 1.44D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 6.30D-03 2.16D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.49D-05 1.55D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-06 2.21D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.99D-09 1.55D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.03D-11 1.04D-06. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.52D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 149 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18001 -10.18000 -10.18000 -10.18000 -10.16781 Alpha occ. eigenvalues -- -10.16781 -0.80156 -0.76087 -0.68764 -0.64033 Alpha occ. eigenvalues -- -0.55279 -0.54586 -0.47339 -0.45931 -0.43268 Alpha occ. eigenvalues -- -0.41112 -0.37455 -0.35918 -0.35669 -0.35325 Alpha occ. eigenvalues -- -0.33998 -0.22615 -0.21619 Alpha virt. eigenvalues -- 0.01129 0.02097 0.10980 0.11463 0.12767 Alpha virt. eigenvalues -- 0.13631 0.15197 0.15775 0.19421 0.19428 Alpha virt. eigenvalues -- 0.20541 0.20594 0.22906 0.31935 0.32036 Alpha virt. eigenvalues -- 0.37248 0.37300 0.50118 0.50454 0.51490 Alpha virt. eigenvalues -- 0.51625 0.56513 0.57652 0.60534 0.64430 Alpha virt. eigenvalues -- 0.64568 0.66554 0.66832 0.68875 0.72771 Alpha virt. eigenvalues -- 0.79253 0.82732 0.83630 0.86121 0.87568 Alpha virt. eigenvalues -- 0.87580 0.88439 0.90810 0.94575 0.96027 Alpha virt. eigenvalues -- 0.97329 0.98338 0.99103 1.10518 1.10596 Alpha virt. eigenvalues -- 1.17992 1.19873 1.21479 1.36492 1.39570 Alpha virt. eigenvalues -- 1.40318 1.51678 1.54594 1.55350 1.70947 Alpha virt. eigenvalues -- 1.72361 1.76703 1.78786 1.81080 1.88325 Alpha virt. eigenvalues -- 2.00459 2.00469 2.04294 2.04627 2.06931 Alpha virt. eigenvalues -- 2.08972 2.16465 2.23771 2.26882 2.29004 Alpha virt. eigenvalues -- 2.29725 2.31407 2.33840 2.52938 2.56819 Alpha virt. eigenvalues -- 2.57986 2.58125 2.77871 2.82683 2.90061 Alpha virt. eigenvalues -- 2.92584 4.17325 4.27614 4.28591 4.38926 Alpha virt. eigenvalues -- 4.40857 4.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079640 0.363784 0.374845 0.571609 -0.055333 -0.044902 2 H 0.363784 0.571091 -0.043067 -0.027605 -0.007410 0.005600 3 H 0.374845 -0.043067 0.567713 -0.034280 0.006056 -0.010136 4 C 0.571609 -0.027605 -0.034280 4.723028 0.377731 0.571636 5 H -0.055333 -0.007410 0.006056 0.377731 0.619352 -0.055332 6 C -0.044902 0.005600 -0.010136 0.571636 -0.055332 5.079567 7 H -0.010137 -0.000041 0.005630 -0.034293 0.006057 0.374849 8 H 0.005601 -0.000230 -0.000041 -0.027612 -0.007409 0.363793 9 C -0.020207 0.000416 -0.000043 -0.026069 -0.000809 0.116157 10 H 0.000416 -0.000001 -0.000030 0.001066 -0.000026 -0.005745 11 H -0.000043 -0.000030 0.000071 -0.003902 0.001162 -0.012476 12 C -0.026069 0.001066 -0.003902 -0.034826 -0.000160 -0.026080 13 H -0.000809 -0.000026 0.001162 -0.000160 0.000022 -0.000808 14 C 0.116157 -0.005745 -0.012476 -0.026080 -0.000808 -0.020212 15 H -0.012481 -0.001226 0.001365 -0.003903 0.001163 -0.000043 16 H -0.005748 -0.000325 -0.001226 0.001065 -0.000026 0.000416 7 8 9 10 11 12 1 C -0.010137 0.005601 -0.020207 0.000416 -0.000043 -0.026069 2 H -0.000041 -0.000230 0.000416 -0.000001 -0.000030 0.001066 3 H 0.005630 -0.000041 -0.000043 -0.000030 0.000071 -0.003902 4 C -0.034293 -0.027612 -0.026069 0.001066 -0.003902 -0.034826 5 H 0.006057 -0.007409 -0.000809 -0.000026 0.001162 -0.000160 6 C 0.374849 0.363793 0.116157 -0.005745 -0.012476 -0.026080 7 H 0.567694 -0.043043 -0.012481 -0.001226 0.001365 -0.003903 8 H -0.043043 0.571057 -0.005748 -0.000325 -0.001226 0.001065 9 C -0.012481 -0.005748 5.079640 0.363784 0.374845 0.571609 10 H -0.001226 -0.000325 0.363784 0.571091 -0.043067 -0.027605 11 H 0.001365 -0.001226 0.374845 -0.043067 0.567713 -0.034280 12 C -0.003903 0.001065 0.571609 -0.027605 -0.034280 4.723028 13 H 0.001163 -0.000026 -0.055333 -0.007410 0.006056 0.377731 14 C -0.000043 0.000416 -0.044902 0.005600 -0.010136 0.571636 15 H 0.000071 -0.000030 -0.010137 -0.000041 0.005630 -0.034293 16 H -0.000030 -0.000001 0.005601 -0.000230 -0.000041 -0.027612 13 14 15 16 1 C -0.000809 0.116157 -0.012481 -0.005748 2 H -0.000026 -0.005745 -0.001226 -0.000325 3 H 0.001162 -0.012476 0.001365 -0.001226 4 C -0.000160 -0.026080 -0.003903 0.001065 5 H 0.000022 -0.000808 0.001163 -0.000026 6 C -0.000808 -0.020212 -0.000043 0.000416 7 H 0.001163 -0.000043 0.000071 -0.000030 8 H -0.000026 0.000416 -0.000030 -0.000001 9 C -0.055333 -0.044902 -0.010137 0.005601 10 H -0.007410 0.005600 -0.000041 -0.000230 11 H 0.006056 -0.010136 0.005630 -0.000041 12 C 0.377731 0.571636 -0.034293 -0.027612 13 H 0.619352 -0.055332 0.006057 -0.007409 14 C -0.055332 5.079567 0.374849 0.363793 15 H 0.006057 0.374849 0.567694 -0.043043 16 H -0.007409 0.363793 -0.043043 0.571057 Mulliken charges: 1 1 C -0.336322 2 H 0.143749 3 H 0.148360 4 C -0.027404 5 H 0.115770 6 C -0.336282 7 H 0.148369 8 H 0.143760 9 C -0.336322 10 H 0.143749 11 H 0.148360 12 C -0.027404 13 H 0.115770 14 C -0.336282 15 H 0.148369 16 H 0.143760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044213 4 C 0.088366 6 C -0.044153 9 C -0.044213 12 C 0.088366 14 C -0.044153 APT charges: 1 1 C -0.851167 2 H 0.501660 3 H 0.359923 4 C -0.441669 5 H 0.420832 6 C -0.850905 7 H 0.359728 8 H 0.501599 9 C -0.851167 10 H 0.501660 11 H 0.359923 12 C -0.441669 13 H 0.420832 14 C -0.850905 15 H 0.359728 16 H 0.501599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010415 4 C -0.020837 6 C 0.010422 9 C 0.010415 12 C -0.020837 14 C 0.010422 Electronic spatial extent (au): = 592.4865 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= -40.6070 YY= -37.0220 ZZ= -35.6734 XY= 2.7988 XZ= 0.8961 YZ= -0.4941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8395 YY= 0.7455 ZZ= 2.0940 XY= 2.7988 XZ= 0.8961 YZ= -0.4941 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= -388.7147 YYYY= -110.5978 ZZZZ= -310.7584 XXXY= 47.0575 XXXZ= 8.0361 YYYX= 33.1166 YYYZ= -16.1498 ZZZX= 2.1135 ZZZY= -15.9817 XXYY= -84.1824 XXZZ= -112.6575 YYZZ= -73.6438 XXYZ= -6.8124 YYXZ= 1.7488 ZZXY= 13.3049 N-N= 2.277215429220D+02 E-N=-9.978058911274D+02 KE= 2.324565239428D+02 Symmetry AG KE= 1.147424403079D+02 Symmetry AU KE= 1.177140836349D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.273 -4.958 79.256 1.692 5.339 131.382 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008766518 0.006126731 -0.001211770 2 1 0.001902655 0.001822455 -0.009033669 3 1 -0.003455350 -0.008766807 0.000562724 4 6 0.005772676 -0.004295650 -0.000934221 5 1 0.004520630 0.009007961 -0.001716186 6 6 -0.007681373 0.006557158 0.003788210 7 1 -0.003065580 -0.008649641 0.002303210 8 1 0.005447535 0.003088363 0.007041109 9 6 0.008766518 -0.006126731 0.001211770 10 1 -0.001902655 -0.001822455 0.009033669 11 1 0.003455350 0.008766807 -0.000562724 12 6 -0.005772676 0.004295650 0.000934221 13 1 -0.004520630 -0.009007961 0.001716186 14 6 0.007681373 -0.006557158 -0.003788210 15 1 0.003065580 0.008649641 -0.002303210 16 1 -0.005447535 -0.003088363 -0.007041109 ------------------------------------------------------------------- Cartesian Forces: Max 0.009033669 RMS 0.005572823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012917870 RMS 0.004291232 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03393 0.00431 0.00720 0.01015 0.01315 Eigenvalues --- 0.01519 0.02367 0.02428 0.03300 0.03310 Eigenvalues --- 0.03634 0.03639 0.04508 0.04953 0.05011 Eigenvalues --- 0.05439 0.05472 0.05605 0.05686 0.05732 Eigenvalues --- 0.06160 0.06584 0.06692 0.10143 0.12313 Eigenvalues --- 0.12934 0.13097 0.14566 0.37963 0.38036 Eigenvalues --- 0.38251 0.38687 0.38694 0.38811 0.38819 Eigenvalues --- 0.39076 0.39161 0.39208 0.39538 0.47280 Eigenvalues --- 0.50000 0.54393 Eigenvectors required to have negative eigenvalues: R4 R9 D17 D39 D2 1 0.58305 -0.58305 -0.10589 -0.10589 -0.10558 D34 D1 D33 D20 D42 1 -0.10558 -0.10377 -0.10377 -0.10368 -0.10368 RFO step: Lambda0=0.000000000D+00 Lambda=-6.51972886D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.02665474 RMS(Int)= 0.00073924 Iteration 2 RMS(Cart)= 0.00053369 RMS(Int)= 0.00047839 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00047839 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00935 0.00000 0.02067 0.02067 2.05073 R2 2.02760 0.00943 0.00000 0.02042 0.02042 2.04802 R3 2.61034 0.01291 0.00000 0.02563 0.02563 2.63597 R4 4.15738 -0.00350 0.00000 -0.19070 -0.19070 3.96668 R5 2.03332 0.01018 0.00000 0.02122 0.02122 2.05454 R6 2.61031 0.01292 0.00000 0.02563 0.02563 2.63594 R7 2.02753 0.00945 0.00000 0.02047 0.02047 2.04800 R8 2.03002 0.00936 0.00000 0.02070 0.02070 2.05072 R9 4.15738 -0.00350 0.00000 -0.19070 -0.19070 3.96668 R10 2.03006 0.00935 0.00000 0.02067 0.02067 2.05073 R11 2.02760 0.00943 0.00000 0.02042 0.02042 2.04802 R12 2.61034 0.01291 0.00000 0.02563 0.02563 2.63597 R13 2.03332 0.01018 0.00000 0.02122 0.02122 2.05454 R14 2.61031 0.01292 0.00000 0.02563 0.02563 2.63594 R15 2.02753 0.00945 0.00000 0.02047 0.02047 2.04800 R16 2.03002 0.00936 0.00000 0.02070 0.02070 2.05072 A1 2.00691 -0.00030 0.00000 -0.01489 -0.01584 1.99106 A2 2.09510 0.00029 0.00000 -0.00847 -0.00953 2.08556 A3 1.73112 0.00055 0.00000 0.02615 0.02607 1.75719 A4 2.09033 -0.00027 0.00000 -0.01077 -0.01197 2.07836 A5 1.63918 -0.00036 0.00000 0.01980 0.01995 1.65913 A6 1.73894 0.00039 0.00000 0.02951 0.02970 1.76863 A7 2.06128 -0.00031 0.00000 -0.00212 -0.00249 2.05880 A8 2.12876 0.00044 0.00000 -0.01128 -0.01253 2.11623 A9 2.06132 -0.00031 0.00000 -0.00217 -0.00253 2.05879 A10 2.09014 -0.00026 0.00000 -0.01056 -0.01176 2.07838 A11 2.09506 0.00029 0.00000 -0.00842 -0.00948 2.08559 A12 1.73902 0.00037 0.00000 0.02928 0.02947 1.76848 A13 2.00732 -0.00032 0.00000 -0.01521 -0.01617 1.99115 A14 1.63891 -0.00035 0.00000 0.02001 0.02016 1.65907 A15 1.73089 0.00057 0.00000 0.02636 0.02627 1.75716 A16 1.73112 0.00055 0.00000 0.02615 0.02607 1.75719 A17 1.63918 -0.00036 0.00000 0.01980 0.01995 1.65913 A18 1.73894 0.00039 0.00000 0.02951 0.02970 1.76863 A19 2.00691 -0.00030 0.00000 -0.01489 -0.01584 1.99106 A20 2.09510 0.00029 0.00000 -0.00847 -0.00953 2.08556 A21 2.09033 -0.00027 0.00000 -0.01077 -0.01197 2.07836 A22 2.06128 -0.00031 0.00000 -0.00212 -0.00249 2.05880 A23 2.12876 0.00044 0.00000 -0.01128 -0.01253 2.11623 A24 2.06132 -0.00031 0.00000 -0.00217 -0.00253 2.05879 A25 1.73902 0.00037 0.00000 0.02928 0.02947 1.76848 A26 1.63891 -0.00035 0.00000 0.02001 0.02016 1.65907 A27 1.73089 0.00057 0.00000 0.02636 0.02627 1.75716 A28 2.09014 -0.00026 0.00000 -0.01056 -0.01176 2.07838 A29 2.09506 0.00029 0.00000 -0.00842 -0.00948 2.08559 A30 2.00732 -0.00032 0.00000 -0.01521 -0.01617 1.99115 D1 0.25166 0.00087 0.00000 0.06071 0.06044 0.31210 D2 3.11970 0.00011 0.00000 -0.00504 -0.00518 3.11452 D3 2.92616 0.00011 0.00000 -0.02572 -0.02546 2.90070 D4 -0.48898 -0.00065 0.00000 -0.09147 -0.09108 -0.58006 D5 -1.60836 -0.00015 0.00000 0.01282 0.01280 -1.59557 D6 1.25968 -0.00091 0.00000 -0.05294 -0.05282 1.20686 D7 -3.10335 0.00013 0.00000 -0.00079 -0.00069 -3.10405 D8 -0.99018 -0.00015 0.00000 -0.00155 -0.00160 -0.99179 D9 1.03652 -0.00046 0.00000 -0.00878 -0.00904 1.02748 D10 1.15345 0.00043 0.00000 0.00618 0.00649 1.15994 D11 -3.01656 0.00015 0.00000 0.00541 0.00558 -3.01098 D12 -0.98985 -0.00016 0.00000 -0.00181 -0.00186 -0.99172 D13 -0.95996 0.00072 0.00000 0.00716 0.00762 -0.95234 D14 1.15321 0.00044 0.00000 0.00640 0.00671 1.15992 D15 -3.10327 0.00013 0.00000 -0.00083 -0.00073 -3.10400 D16 0.48862 0.00066 0.00000 0.09175 0.09136 0.57998 D17 -3.11950 -0.00012 0.00000 0.00505 0.00518 -3.11431 D18 -1.25972 0.00092 0.00000 0.05306 0.05294 -1.20678 D19 -2.92653 -0.00010 0.00000 0.02600 0.02575 -2.90078 D20 -0.25146 -0.00088 0.00000 -0.06070 -0.06042 -0.31188 D21 1.60832 0.00016 0.00000 -0.01269 -0.01267 1.59565 D22 3.10335 -0.00013 0.00000 0.00079 0.00069 3.10405 D23 -1.15345 -0.00043 0.00000 -0.00618 -0.00649 -1.15994 D24 0.95996 -0.00072 0.00000 -0.00716 -0.00762 0.95234 D25 0.99018 0.00015 0.00000 0.00155 0.00160 0.99179 D26 3.01656 -0.00015 0.00000 -0.00541 -0.00558 3.01098 D27 -1.15321 -0.00044 0.00000 -0.00640 -0.00671 -1.15992 D28 -1.03652 0.00046 0.00000 0.00878 0.00904 -1.02748 D29 0.98985 0.00016 0.00000 0.00181 0.00186 0.99172 D30 3.10327 -0.00013 0.00000 0.00083 0.00073 3.10400 D31 1.60836 0.00015 0.00000 -0.01282 -0.01280 1.59557 D32 -1.25968 0.00091 0.00000 0.05294 0.05282 -1.20686 D33 -0.25166 -0.00087 0.00000 -0.06071 -0.06044 -0.31210 D34 -3.11970 -0.00011 0.00000 0.00504 0.00518 -3.11452 D35 -2.92616 -0.00011 0.00000 0.02572 0.02546 -2.90070 D36 0.48898 0.00065 0.00000 0.09147 0.09108 0.58006 D37 1.25972 -0.00092 0.00000 -0.05306 -0.05294 1.20678 D38 -0.48862 -0.00066 0.00000 -0.09175 -0.09136 -0.57998 D39 3.11950 0.00012 0.00000 -0.00505 -0.00518 3.11431 D40 -1.60832 -0.00016 0.00000 0.01269 0.01267 -1.59565 D41 2.92653 0.00010 0.00000 -0.02600 -0.02575 2.90078 D42 0.25146 0.00088 0.00000 0.06070 0.06042 0.31188 Item Value Threshold Converged? Maximum Force 0.012918 0.000450 NO RMS Force 0.004291 0.000300 NO Maximum Displacement 0.085083 0.001800 NO RMS Displacement 0.026388 0.001200 NO Predicted change in Energy=-3.658748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662663 -0.565735 -1.348962 2 1 0 0.863028 -0.261908 -2.371312 3 1 0 0.274313 -1.573168 -1.255101 4 6 0 1.430500 -0.035755 -0.312005 5 1 0 1.997755 0.870479 -0.509500 6 6 0 1.183834 -0.376104 1.018037 7 1 0 0.825621 -1.372507 1.249092 8 1 0 1.782250 0.072743 1.804217 9 6 0 -0.662663 0.565735 1.348962 10 1 0 -0.863028 0.261908 2.371312 11 1 0 -0.274313 1.573168 1.255101 12 6 0 -1.430500 0.035755 0.312005 13 1 0 -1.997755 -0.870479 0.509500 14 6 0 -1.183834 0.376104 -1.018037 15 1 0 -0.825621 1.372507 -1.249092 16 1 0 -1.782250 -0.072743 -1.804217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085199 0.000000 3 H 1.083765 1.819867 0.000000 4 C 1.394895 2.148002 2.142390 0.000000 5 H 2.133045 2.456878 3.081815 1.087218 0.000000 6 C 2.431103 3.406412 2.725316 1.394881 2.133027 7 H 2.725311 3.787103 2.572001 2.142384 3.081807 8 H 3.406415 4.288589 3.787126 2.147998 2.456850 9 C 3.211776 4.105260 3.497710 2.738965 3.259536 10 H 4.105260 5.074064 4.220417 3.542466 4.105303 11 H 3.497710 4.220417 4.062209 2.819724 2.961399 12 C 2.738965 3.542466 2.819724 2.929133 3.622784 13 H 3.259536 4.105303 2.961399 3.622784 4.475869 14 C 2.099077 2.535361 2.445824 2.739133 3.259682 15 H 2.445761 2.604270 3.144343 2.819825 2.961499 16 H 2.535330 2.711988 2.604277 3.542573 4.105411 6 7 8 9 10 6 C 0.000000 7 H 1.083754 0.000000 8 H 1.085193 1.819904 0.000000 9 C 2.099077 2.445761 2.535330 0.000000 10 H 2.535361 2.604270 2.711988 1.085199 0.000000 11 H 2.445824 3.144343 2.604277 1.083765 1.819867 12 C 2.739133 2.819825 3.542573 1.394895 2.148002 13 H 3.259682 2.961499 4.105411 2.133045 2.456878 14 C 3.212050 3.497917 4.105460 2.431103 3.406412 15 H 3.497917 4.062342 4.220553 2.725311 3.787103 16 H 4.105460 4.220553 5.074212 3.406415 4.288589 11 12 13 14 15 11 H 0.000000 12 C 2.142390 0.000000 13 H 3.081815 1.087218 0.000000 14 C 2.725316 1.394881 2.133027 0.000000 15 H 2.572001 2.142384 3.081807 1.083754 0.000000 16 H 3.787126 2.147998 2.456850 1.085193 1.819904 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662663 -0.565735 -1.348962 2 1 0 0.863028 -0.261908 -2.371312 3 1 0 0.274313 -1.573168 -1.255101 4 6 0 1.430500 -0.035755 -0.312005 5 1 0 1.997755 0.870479 -0.509500 6 6 0 1.183834 -0.376104 1.018037 7 1 0 0.825621 -1.372507 1.249092 8 1 0 1.782250 0.072743 1.804217 9 6 0 -0.662663 0.565735 1.348962 10 1 0 -0.863028 0.261908 2.371312 11 1 0 -0.274313 1.573168 1.255101 12 6 0 -1.430500 0.035755 0.312005 13 1 0 -1.997755 -0.870479 0.509500 14 6 0 -1.183834 0.376104 -1.018037 15 1 0 -0.825621 1.372507 -1.249092 16 1 0 -1.782250 -0.072743 -1.804217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180061 3.8337357 2.3814217 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5370144916 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= 3.04D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 -0.000054 -0.000725 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.555711195 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004758153 0.002901307 -0.000071410 2 1 0.000645161 0.000119463 -0.002033233 3 1 -0.000151310 -0.002244572 -0.000186446 4 6 0.003675515 -0.002247073 -0.000635315 5 1 0.000688219 0.002127891 -0.000322910 6 6 -0.004397826 0.003047971 0.001596412 7 1 0.000022659 -0.002190373 0.000579127 8 1 0.001434726 0.000400573 0.001536791 9 6 0.004758153 -0.002901307 0.000071410 10 1 -0.000645161 -0.000119463 0.002033233 11 1 0.000151310 0.002244572 0.000186446 12 6 -0.003675515 0.002247073 0.000635315 13 1 -0.000688219 -0.002127891 0.000322910 14 6 0.004397826 -0.003047971 -0.001596412 15 1 -0.000022659 0.002190373 -0.000579127 16 1 -0.001434726 -0.000400573 -0.001536791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004758153 RMS 0.002098462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003514713 RMS 0.001100512 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 --- -0.03391 0.00431 0.00737 0.01015 0.01315 Eigenvalues --- 0.01519 0.02366 0.02427 0.03297 0.03307 Eigenvalues --- 0.03631 0.03635 0.04504 0.04951 0.05012 Eigenvalues --- 0.05436 0.05467 0.05602 0.05690 0.05730 Eigenvalues --- 0.06163 0.06579 0.06688 0.10135 0.12281 Eigenvalues --- 0.12925 0.13070 0.14539 0.37962 0.38026 Eigenvalues --- 0.38245 0.38687 0.38694 0.38809 0.38819 Eigenvalues --- 0.39075 0.39146 0.39161 0.39535 0.47274 Eigenvalues --- 0.49999 0.54175 Eigenvectors required to have negative eigenvalues: R4 R9 D17 D39 D2 1 -0.58456 0.58456 0.10410 0.10410 0.10381 D34 A6 A18 A12 A25 1 0.10381 0.10268 -0.10268 -0.10226 0.10226 RFO step: Lambda0=0.000000000D+00 Lambda=-1.83142127D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.02427048 RMS(Int)= 0.00089485 Iteration 2 RMS(Cart)= 0.00064759 RMS(Int)= 0.00063120 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00063120 ClnCor: largest displacement from symmetrization is 6.21D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05073 0.00207 0.00000 0.00760 0.00760 2.05833 R2 2.04802 0.00212 0.00000 0.00759 0.00759 2.05561 R3 2.63597 0.00351 0.00000 0.01576 0.01576 2.65173 R4 3.96668 -0.00172 0.00000 -0.19207 -0.19207 3.77461 R5 2.05454 0.00219 0.00000 0.00619 0.00619 2.06073 R6 2.63594 0.00351 0.00000 0.01575 0.01575 2.65170 R7 2.04800 0.00213 0.00000 0.00763 0.00763 2.05562 R8 2.05072 0.00207 0.00000 0.00761 0.00761 2.05833 R9 3.96668 -0.00172 0.00000 -0.19207 -0.19207 3.77461 R10 2.05073 0.00207 0.00000 0.00760 0.00760 2.05833 R11 2.04802 0.00212 0.00000 0.00759 0.00759 2.05561 R12 2.63597 0.00351 0.00000 0.01576 0.01576 2.65173 R13 2.05454 0.00219 0.00000 0.00619 0.00619 2.06073 R14 2.63594 0.00351 0.00000 0.01575 0.01575 2.65170 R15 2.04800 0.00213 0.00000 0.00763 0.00763 2.05562 R16 2.05072 0.00207 0.00000 0.00761 0.00761 2.05833 A1 1.99106 -0.00020 0.00000 -0.01880 -0.02012 1.97095 A2 2.08556 -0.00001 0.00000 -0.01354 -0.01460 2.07096 A3 1.75719 0.00026 0.00000 0.02229 0.02224 1.77943 A4 2.07836 -0.00017 0.00000 -0.01374 -0.01552 2.06284 A5 1.65913 0.00022 0.00000 0.03414 0.03427 1.69340 A6 1.76863 0.00024 0.00000 0.03050 0.03087 1.79951 A7 2.05880 -0.00009 0.00000 -0.00280 -0.00333 2.05546 A8 2.11623 0.00001 0.00000 -0.01669 -0.01830 2.09794 A9 2.05879 -0.00009 0.00000 -0.00283 -0.00337 2.05542 A10 2.07838 -0.00017 0.00000 -0.01366 -0.01545 2.06294 A11 2.08559 -0.00001 0.00000 -0.01349 -0.01455 2.07104 A12 1.76848 0.00024 0.00000 0.03045 0.03083 1.79931 A13 1.99115 -0.00021 0.00000 -0.01894 -0.02026 1.97090 A14 1.65907 0.00022 0.00000 0.03426 0.03439 1.69346 A15 1.75716 0.00026 0.00000 0.02228 0.02223 1.77939 A16 1.75719 0.00026 0.00000 0.02229 0.02224 1.77943 A17 1.65913 0.00022 0.00000 0.03414 0.03427 1.69340 A18 1.76863 0.00024 0.00000 0.03050 0.03087 1.79951 A19 1.99106 -0.00020 0.00000 -0.01880 -0.02012 1.97095 A20 2.08556 -0.00001 0.00000 -0.01354 -0.01460 2.07096 A21 2.07836 -0.00017 0.00000 -0.01374 -0.01552 2.06284 A22 2.05880 -0.00009 0.00000 -0.00280 -0.00333 2.05546 A23 2.11623 0.00001 0.00000 -0.01669 -0.01830 2.09794 A24 2.05879 -0.00009 0.00000 -0.00283 -0.00337 2.05542 A25 1.76848 0.00024 0.00000 0.03045 0.03083 1.79931 A26 1.65907 0.00022 0.00000 0.03426 0.03439 1.69346 A27 1.75716 0.00026 0.00000 0.02228 0.02223 1.77939 A28 2.07838 -0.00017 0.00000 -0.01366 -0.01545 2.06294 A29 2.08559 -0.00001 0.00000 -0.01349 -0.01455 2.07104 A30 1.99115 -0.00021 0.00000 -0.01894 -0.02026 1.97090 D1 0.31210 0.00060 0.00000 0.06383 0.06340 0.37550 D2 3.11452 0.00000 0.00000 -0.01077 -0.01095 3.10358 D3 2.90070 -0.00023 0.00000 -0.03307 -0.03269 2.86801 D4 -0.58006 -0.00082 0.00000 -0.10766 -0.10704 -0.68710 D5 -1.59557 0.00012 0.00000 0.02178 0.02173 -1.57384 D6 1.20686 -0.00047 0.00000 -0.05282 -0.05262 1.15424 D7 -3.10405 0.00003 0.00000 0.00111 0.00117 -3.10288 D8 -0.99179 -0.00003 0.00000 0.00349 0.00360 -0.98819 D9 1.02748 -0.00014 0.00000 -0.00328 -0.00342 1.02406 D10 1.15994 0.00013 0.00000 0.00776 0.00807 1.16802 D11 -3.01098 0.00007 0.00000 0.01014 0.01050 -3.00048 D12 -0.99172 -0.00004 0.00000 0.00337 0.00348 -0.98824 D13 -0.95234 0.00019 0.00000 0.00547 0.00573 -0.94661 D14 1.15992 0.00013 0.00000 0.00785 0.00816 1.16808 D15 -3.10400 0.00003 0.00000 0.00108 0.00114 -3.10286 D16 0.57998 0.00083 0.00000 0.10783 0.10721 0.68719 D17 -3.11431 0.00000 0.00000 0.01081 0.01099 -3.10332 D18 -1.20678 0.00047 0.00000 0.05284 0.05265 -1.15413 D19 -2.90078 0.00023 0.00000 0.03324 0.03286 -2.86791 D20 -0.31188 -0.00060 0.00000 -0.06378 -0.06335 -0.37524 D21 1.59565 -0.00013 0.00000 -0.02175 -0.02170 1.57395 D22 3.10405 -0.00003 0.00000 -0.00111 -0.00117 3.10288 D23 -1.15994 -0.00013 0.00000 -0.00776 -0.00807 -1.16802 D24 0.95234 -0.00019 0.00000 -0.00547 -0.00573 0.94661 D25 0.99179 0.00003 0.00000 -0.00349 -0.00360 0.98819 D26 3.01098 -0.00007 0.00000 -0.01014 -0.01050 3.00048 D27 -1.15992 -0.00013 0.00000 -0.00785 -0.00816 -1.16808 D28 -1.02748 0.00014 0.00000 0.00328 0.00342 -1.02406 D29 0.99172 0.00004 0.00000 -0.00337 -0.00348 0.98824 D30 3.10400 -0.00003 0.00000 -0.00108 -0.00114 3.10286 D31 1.59557 -0.00012 0.00000 -0.02178 -0.02173 1.57384 D32 -1.20686 0.00047 0.00000 0.05282 0.05262 -1.15424 D33 -0.31210 -0.00060 0.00000 -0.06383 -0.06340 -0.37550 D34 -3.11452 0.00000 0.00000 0.01077 0.01095 -3.10358 D35 -2.90070 0.00023 0.00000 0.03307 0.03269 -2.86801 D36 0.58006 0.00082 0.00000 0.10766 0.10704 0.68710 D37 1.20678 -0.00047 0.00000 -0.05284 -0.05265 1.15413 D38 -0.57998 -0.00083 0.00000 -0.10783 -0.10721 -0.68719 D39 3.11431 0.00000 0.00000 -0.01081 -0.01099 3.10332 D40 -1.59565 0.00013 0.00000 0.02175 0.02170 -1.57395 D41 2.90078 -0.00023 0.00000 -0.03324 -0.03286 2.86791 D42 0.31188 0.00060 0.00000 0.06378 0.06335 0.37524 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.085538 0.001800 NO RMS Displacement 0.024187 0.001200 NO Predicted change in Energy=-1.072195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617398 -0.543732 -1.341693 2 1 0 0.838744 -0.253030 -2.367803 3 1 0 0.260066 -1.567822 -1.259085 4 6 0 1.422772 -0.037380 -0.310169 5 1 0 1.987635 0.874293 -0.507550 6 6 0 1.138991 -0.353979 1.027087 7 1 0 0.814339 -1.366212 1.257892 8 1 0 1.758442 0.081771 1.809906 9 6 0 -0.617398 0.543732 1.341693 10 1 0 -0.838744 0.253030 2.367803 11 1 0 -0.260066 1.567822 1.259085 12 6 0 -1.422772 0.037380 0.310169 13 1 0 -1.987635 -0.874293 0.507550 14 6 0 -1.138991 0.353979 -1.027087 15 1 0 -0.814339 1.366212 -1.257892 16 1 0 -1.758442 -0.081771 -1.809906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089221 0.000000 3 H 1.087782 1.814607 0.000000 4 C 1.403233 2.149756 2.143497 0.000000 5 H 2.141060 2.459949 3.084351 1.090494 0.000000 6 C 2.432937 3.409635 2.733589 1.403217 2.141017 7 H 2.733697 3.792813 2.585157 2.143548 3.084359 8 H 3.409664 4.290826 3.792755 2.149788 2.459923 9 C 3.147675 4.063931 3.463041 2.688612 3.211723 10 H 4.063931 5.049358 4.204427 3.517147 4.079465 11 H 3.463041 4.204427 4.055118 2.805562 2.941793 12 C 2.688612 3.517147 2.805562 2.913336 3.605546 13 H 3.211723 4.079465 2.941793 3.605546 4.459904 14 C 1.997440 2.465242 2.388410 2.688822 3.211921 15 H 2.388468 2.566423 3.124564 2.805871 2.942117 16 H 2.465207 2.661945 2.566345 3.517286 4.079618 6 7 8 9 10 6 C 0.000000 7 H 1.087789 0.000000 8 H 1.089221 1.814581 0.000000 9 C 1.997440 2.388468 2.465207 0.000000 10 H 2.465242 2.566423 2.661945 1.089221 0.000000 11 H 2.388410 3.124564 2.566345 1.087782 1.814607 12 C 2.688822 2.805871 3.517286 1.403233 2.149756 13 H 3.211921 2.942117 4.079618 2.141060 2.459949 14 C 3.148021 3.463478 4.064203 2.432937 3.409635 15 H 3.463478 4.055600 4.204803 2.733697 3.792813 16 H 4.064203 4.204803 5.049580 3.409664 4.290826 11 12 13 14 15 11 H 0.000000 12 C 2.143497 0.000000 13 H 3.084351 1.090494 0.000000 14 C 2.733589 1.403217 2.141017 0.000000 15 H 2.585157 2.143548 3.084359 1.087789 0.000000 16 H 3.792755 2.149788 2.459923 1.089221 1.814581 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617398 -0.543732 -1.341693 2 1 0 0.838744 -0.253030 -2.367803 3 1 0 0.260066 -1.567822 -1.259085 4 6 0 1.422772 -0.037380 -0.310169 5 1 0 1.987635 0.874293 -0.507550 6 6 0 1.138991 -0.353979 1.027087 7 1 0 0.814339 -1.366212 1.257892 8 1 0 1.758442 0.081771 1.809906 9 6 0 -0.617398 0.543732 1.341693 10 1 0 -0.838744 0.253030 2.367803 11 1 0 -0.260066 1.567822 1.259085 12 6 0 -1.422772 0.037380 0.310169 13 1 0 -1.987635 -0.874293 0.507550 14 6 0 -1.138991 0.353979 -1.027087 15 1 0 -0.814339 1.366212 -1.257892 16 1 0 -1.758442 -0.081771 -1.809906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5232348 4.0171214 2.4447718 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2510139432 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= 3.08D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000022 0.000276 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.556838023 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001676944 0.000185857 -0.000846056 2 1 0.000127945 -0.000097647 -0.000151718 3 1 0.000156114 -0.000329545 -0.000236741 4 6 0.001868059 0.000262545 -0.000440413 5 1 -0.000101112 0.000100614 0.000010934 6 6 -0.001197521 0.000372476 0.001440757 7 1 0.000250947 -0.000291077 0.000192612 8 1 0.000188674 -0.000076351 0.000091959 9 6 0.001676944 -0.000185857 0.000846056 10 1 -0.000127945 0.000097647 0.000151718 11 1 -0.000156114 0.000329545 0.000236741 12 6 -0.001868059 -0.000262545 0.000440413 13 1 0.000101112 -0.000100614 -0.000010934 14 6 0.001197521 -0.000372476 -0.001440757 15 1 -0.000250947 0.000291077 -0.000192612 16 1 -0.000188674 0.000076351 -0.000091959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868059 RMS 0.000690914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743352 RMS 0.000387344 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 --- -0.03385 0.00431 0.00708 0.01022 0.01314 Eigenvalues --- 0.01519 0.02362 0.02425 0.03289 0.03298 Eigenvalues --- 0.03618 0.03619 0.04489 0.04941 0.05003 Eigenvalues --- 0.05424 0.05450 0.05591 0.05685 0.05721 Eigenvalues --- 0.06145 0.06562 0.06675 0.10102 0.12164 Eigenvalues --- 0.12894 0.12972 0.14452 0.37960 0.38027 Eigenvalues --- 0.38225 0.38685 0.38693 0.38809 0.38818 Eigenvalues --- 0.39075 0.39142 0.39161 0.39526 0.47252 Eigenvalues --- 0.49996 0.54077 Eigenvectors required to have negative eigenvalues: R4 R9 D17 D39 A6 1 -0.58550 0.58550 0.10216 0.10216 0.10212 A18 D2 D34 A12 A25 1 -0.10212 0.10187 0.10187 -0.10169 0.10169 RFO step: Lambda0=0.000000000D+00 Lambda=-1.69028670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00756538 RMS(Int)= 0.00011120 Iteration 2 RMS(Cart)= 0.00008224 RMS(Int)= 0.00007948 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007948 ClnCor: largest displacement from symmetrization is 2.16D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00014 0.00000 0.00133 0.00133 2.05966 R2 2.05561 0.00024 0.00000 0.00156 0.00156 2.05717 R3 2.65173 0.00173 0.00000 0.00736 0.00736 2.65909 R4 3.77461 -0.00020 0.00000 -0.05939 -0.05939 3.71522 R5 2.06073 0.00003 0.00000 0.00021 0.00021 2.06094 R6 2.65170 0.00174 0.00000 0.00739 0.00739 2.65909 R7 2.05562 0.00024 0.00000 0.00155 0.00155 2.05717 R8 2.05833 0.00014 0.00000 0.00132 0.00132 2.05965 R9 3.77461 -0.00020 0.00000 -0.05939 -0.05939 3.71522 R10 2.05833 0.00014 0.00000 0.00133 0.00133 2.05966 R11 2.05561 0.00024 0.00000 0.00156 0.00156 2.05717 R12 2.65173 0.00173 0.00000 0.00736 0.00736 2.65909 R13 2.06073 0.00003 0.00000 0.00021 0.00021 2.06094 R14 2.65170 0.00174 0.00000 0.00739 0.00739 2.65909 R15 2.05562 0.00024 0.00000 0.00155 0.00155 2.05717 R16 2.05833 0.00014 0.00000 0.00132 0.00132 2.05965 A1 1.97095 -0.00011 0.00000 -0.00802 -0.00819 1.96276 A2 2.07096 -0.00001 0.00000 -0.00703 -0.00715 2.06381 A3 1.77943 0.00008 0.00000 0.00788 0.00790 1.78732 A4 2.06284 -0.00004 0.00000 -0.00431 -0.00453 2.05831 A5 1.69340 0.00015 0.00000 0.01361 0.01361 1.70702 A6 1.79951 0.00003 0.00000 0.00996 0.01000 1.80950 A7 2.05546 -0.00004 0.00000 -0.00221 -0.00228 2.05318 A8 2.09794 0.00003 0.00000 -0.00513 -0.00532 2.09262 A9 2.05542 -0.00004 0.00000 -0.00219 -0.00226 2.05316 A10 2.06294 -0.00004 0.00000 -0.00440 -0.00463 2.05831 A11 2.07104 -0.00001 0.00000 -0.00711 -0.00723 2.06381 A12 1.79931 0.00004 0.00000 0.01015 0.01018 1.80949 A13 1.97090 -0.00011 0.00000 -0.00799 -0.00816 1.96273 A14 1.69346 0.00015 0.00000 0.01357 0.01358 1.70704 A15 1.77939 0.00007 0.00000 0.00796 0.00797 1.78736 A16 1.77943 0.00008 0.00000 0.00788 0.00790 1.78732 A17 1.69340 0.00015 0.00000 0.01361 0.01361 1.70702 A18 1.79951 0.00003 0.00000 0.00996 0.01000 1.80950 A19 1.97095 -0.00011 0.00000 -0.00802 -0.00819 1.96276 A20 2.07096 -0.00001 0.00000 -0.00703 -0.00715 2.06381 A21 2.06284 -0.00004 0.00000 -0.00431 -0.00453 2.05831 A22 2.05546 -0.00004 0.00000 -0.00221 -0.00228 2.05318 A23 2.09794 0.00003 0.00000 -0.00513 -0.00532 2.09262 A24 2.05542 -0.00004 0.00000 -0.00219 -0.00226 2.05316 A25 1.79931 0.00004 0.00000 0.01015 0.01018 1.80949 A26 1.69346 0.00015 0.00000 0.01357 0.01358 1.70704 A27 1.77939 0.00007 0.00000 0.00796 0.00797 1.78736 A28 2.06294 -0.00004 0.00000 -0.00440 -0.00463 2.05831 A29 2.07104 -0.00001 0.00000 -0.00711 -0.00723 2.06381 A30 1.97090 -0.00011 0.00000 -0.00799 -0.00816 1.96273 D1 0.37550 0.00017 0.00000 0.02132 0.02125 0.39675 D2 3.10358 0.00003 0.00000 -0.00438 -0.00442 3.09916 D3 2.86801 -0.00012 0.00000 -0.01271 -0.01266 2.85535 D4 -0.68710 -0.00027 0.00000 -0.03841 -0.03833 -0.72543 D5 -1.57384 0.00006 0.00000 0.00811 0.00811 -1.56572 D6 1.15424 -0.00009 0.00000 -0.01758 -0.01756 1.13668 D7 -3.10288 0.00002 0.00000 0.00377 0.00378 -3.09910 D8 -0.98819 0.00004 0.00000 0.00668 0.00670 -0.98149 D9 1.02406 -0.00001 0.00000 0.00415 0.00414 1.02820 D10 1.16802 0.00008 0.00000 0.00634 0.00637 1.17439 D11 -3.00048 0.00010 0.00000 0.00925 0.00929 -2.99119 D12 -0.98824 0.00004 0.00000 0.00672 0.00674 -0.98150 D13 -0.94661 0.00006 0.00000 0.00338 0.00339 -0.94322 D14 1.16808 0.00008 0.00000 0.00628 0.00631 1.17439 D15 -3.10286 0.00003 0.00000 0.00375 0.00376 -3.09910 D16 0.68719 0.00027 0.00000 0.03835 0.03827 0.72546 D17 -3.10332 -0.00003 0.00000 0.00410 0.00413 -3.09919 D18 -1.15413 0.00008 0.00000 0.01748 0.01746 -1.13667 D19 -2.86791 0.00012 0.00000 0.01265 0.01260 -2.85532 D20 -0.37524 -0.00018 0.00000 -0.02160 -0.02154 -0.39678 D21 1.57395 -0.00007 0.00000 -0.00822 -0.00822 1.56574 D22 3.10288 -0.00002 0.00000 -0.00377 -0.00378 3.09910 D23 -1.16802 -0.00008 0.00000 -0.00634 -0.00637 -1.17439 D24 0.94661 -0.00006 0.00000 -0.00338 -0.00339 0.94322 D25 0.98819 -0.00004 0.00000 -0.00668 -0.00670 0.98149 D26 3.00048 -0.00010 0.00000 -0.00925 -0.00929 2.99119 D27 -1.16808 -0.00008 0.00000 -0.00628 -0.00631 -1.17439 D28 -1.02406 0.00001 0.00000 -0.00415 -0.00414 -1.02820 D29 0.98824 -0.00004 0.00000 -0.00672 -0.00674 0.98150 D30 3.10286 -0.00003 0.00000 -0.00375 -0.00376 3.09910 D31 1.57384 -0.00006 0.00000 -0.00811 -0.00811 1.56572 D32 -1.15424 0.00009 0.00000 0.01758 0.01756 -1.13668 D33 -0.37550 -0.00017 0.00000 -0.02132 -0.02125 -0.39675 D34 -3.10358 -0.00003 0.00000 0.00438 0.00442 -3.09916 D35 -2.86801 0.00012 0.00000 0.01271 0.01266 -2.85535 D36 0.68710 0.00027 0.00000 0.03841 0.03833 0.72543 D37 1.15413 -0.00008 0.00000 -0.01748 -0.01746 1.13667 D38 -0.68719 -0.00027 0.00000 -0.03835 -0.03827 -0.72546 D39 3.10332 0.00003 0.00000 -0.00410 -0.00413 3.09919 D40 -1.57395 0.00007 0.00000 0.00822 0.00822 -1.56574 D41 2.86791 -0.00012 0.00000 -0.01265 -0.01260 2.85532 D42 0.37524 0.00018 0.00000 0.02160 0.02154 0.39678 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.027312 0.001800 NO RMS Displacement 0.007555 0.001200 NO Predicted change in Energy=-8.622664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602945 -0.537611 -1.340598 2 1 0 0.833131 -0.249747 -2.366308 3 1 0 0.257284 -1.567125 -1.265218 4 6 0 1.421079 -0.039839 -0.309631 5 1 0 1.984129 0.873146 -0.506734 6 6 0 1.125051 -0.347531 1.031155 7 1 0 0.814148 -1.364411 1.264323 8 1 0 1.752576 0.084961 1.810317 9 6 0 -0.602945 0.537611 1.340598 10 1 0 -0.833131 0.249747 2.366308 11 1 0 -0.257284 1.567125 1.265218 12 6 0 -1.421079 0.039839 0.309631 13 1 0 -1.984129 -0.873146 0.506734 14 6 0 -1.125051 0.347531 -1.031155 15 1 0 -0.814148 1.364411 -1.264323 16 1 0 -1.752576 -0.084961 -1.810317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089923 0.000000 3 H 1.088606 1.810934 0.000000 4 C 1.407130 2.149341 2.144800 0.000000 5 H 2.143183 2.458394 3.084188 1.090604 0.000000 6 C 2.435968 3.411383 2.741124 1.407130 2.143168 7 H 2.741134 3.797935 2.598031 2.144804 3.084179 8 H 3.411380 4.289709 3.797920 2.149335 2.458368 9 C 3.130349 4.052579 3.458350 2.674580 3.196588 10 H 4.052579 5.042180 4.204523 3.510836 4.071849 11 H 3.458350 4.204523 4.060961 2.807024 2.940298 12 C 2.674580 3.510836 2.807024 2.909931 3.599486 13 H 3.196588 4.071849 2.940298 3.599486 4.452385 14 C 1.966012 2.444146 2.373087 2.674590 3.196606 15 H 2.373111 2.556053 3.121196 2.807061 2.940347 16 H 2.444178 2.649936 2.556067 3.510866 4.071887 6 7 8 9 10 6 C 0.000000 7 H 1.088610 0.000000 8 H 1.089922 1.810921 0.000000 9 C 1.966012 2.373111 2.444178 0.000000 10 H 2.444146 2.556053 2.649936 1.089923 0.000000 11 H 2.373087 3.121196 2.556067 1.088606 1.810934 12 C 2.674590 2.807061 3.510866 1.407130 2.149341 13 H 3.196606 2.940347 4.071887 2.143183 2.458394 14 C 3.130367 3.458389 4.052609 2.435968 3.411383 15 H 3.458389 4.061017 4.204577 2.741134 3.797935 16 H 4.052609 4.204577 5.042216 3.411380 4.289709 11 12 13 14 15 11 H 0.000000 12 C 2.144800 0.000000 13 H 3.084188 1.090604 0.000000 14 C 2.741124 1.407130 2.143168 0.000000 15 H 2.598031 2.144804 3.084179 1.088610 0.000000 16 H 3.797920 2.149335 2.458368 1.089922 1.810921 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602945 -0.537611 -1.340598 2 1 0 0.833131 -0.249747 -2.366308 3 1 0 0.257284 -1.567125 -1.265218 4 6 0 1.421079 -0.039839 -0.309631 5 1 0 1.984129 0.873146 -0.506734 6 6 0 1.125051 -0.347531 1.031155 7 1 0 0.814148 -1.364411 1.264323 8 1 0 1.752576 0.084961 1.810317 9 6 0 -0.602945 0.537611 1.340598 10 1 0 -0.833131 0.249747 2.366308 11 1 0 -0.257284 1.567125 1.265218 12 6 0 -1.421079 0.039839 0.309631 13 1 0 -1.984129 -0.873146 0.506734 14 6 0 -1.125051 0.347531 -1.031155 15 1 0 -0.814148 1.364411 -1.264323 16 1 0 -1.752576 -0.084961 -1.810317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187267 4.0732319 2.4611443 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6973030778 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000030 0.000346 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.556924375 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166171 -0.000185784 -0.000400582 2 1 -0.000021192 0.000013816 0.000000372 3 1 -0.000058721 -0.000002946 -0.000010445 4 6 0.000295358 0.000383039 -0.000096910 5 1 0.000014912 -0.000048839 -0.000001089 6 6 0.000022562 -0.000118728 0.000461627 7 1 -0.000049629 0.000004017 0.000035456 8 1 -0.000020424 0.000017181 0.000007328 9 6 0.000166171 0.000185784 0.000400582 10 1 0.000021192 -0.000013816 -0.000000372 11 1 0.000058721 0.000002946 0.000010445 12 6 -0.000295358 -0.000383039 0.000096910 13 1 -0.000014912 0.000048839 0.000001089 14 6 -0.000022562 0.000118728 -0.000461627 15 1 0.000049629 -0.000004017 -0.000035456 16 1 0.000020424 -0.000017181 -0.000007328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461627 RMS 0.000171387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523083 RMS 0.000112738 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 --- -0.03382 0.00431 0.00745 0.01035 0.01313 Eigenvalues --- 0.01519 0.02360 0.02424 0.03285 0.03293 Eigenvalues --- 0.03609 0.03613 0.04481 0.04936 0.04999 Eigenvalues --- 0.05417 0.05441 0.05585 0.05684 0.05717 Eigenvalues --- 0.06140 0.06553 0.06668 0.10084 0.12106 Eigenvalues --- 0.12879 0.12923 0.14410 0.37959 0.38028 Eigenvalues --- 0.38216 0.38685 0.38693 0.38809 0.38818 Eigenvalues --- 0.39075 0.39142 0.39161 0.39522 0.47239 Eigenvalues --- 0.49994 0.54036 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A18 A12 1 0.58588 -0.58588 0.10185 -0.10185 -0.10144 A25 D17 D39 D2 D34 1 0.10144 0.10133 0.10133 0.10104 0.10104 RFO step: Lambda0=0.000000000D+00 Lambda=-2.51633402D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068083 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.64D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 0.00000 0.00000 -0.00001 -0.00001 2.05965 R2 2.05717 0.00002 0.00000 0.00001 0.00001 2.05717 R3 2.65909 0.00052 0.00000 0.00094 0.00094 2.66003 R4 3.71522 -0.00001 0.00000 -0.00036 -0.00036 3.71486 R5 2.06094 -0.00003 0.00000 -0.00012 -0.00012 2.06082 R6 2.65909 0.00052 0.00000 0.00094 0.00094 2.66003 R7 2.05717 0.00002 0.00000 0.00000 0.00000 2.05718 R8 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05965 R9 3.71522 -0.00001 0.00000 -0.00036 -0.00036 3.71486 R10 2.05966 0.00000 0.00000 -0.00001 -0.00001 2.05965 R11 2.05717 0.00002 0.00000 0.00001 0.00001 2.05717 R12 2.65909 0.00052 0.00000 0.00094 0.00094 2.66003 R13 2.06094 -0.00003 0.00000 -0.00012 -0.00012 2.06082 R14 2.65909 0.00052 0.00000 0.00094 0.00094 2.66003 R15 2.05717 0.00002 0.00000 0.00000 0.00000 2.05718 R16 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05965 A1 1.96276 0.00000 0.00000 0.00012 0.00012 1.96288 A2 2.06381 0.00002 0.00000 -0.00016 -0.00016 2.06365 A3 1.78732 -0.00001 0.00000 -0.00006 -0.00006 1.78726 A4 2.05831 0.00002 0.00000 0.00046 0.00046 2.05877 A5 1.70702 -0.00004 0.00000 -0.00069 -0.00069 1.70633 A6 1.80950 0.00000 0.00000 0.00011 0.00011 1.80961 A7 2.05318 -0.00001 0.00000 0.00000 0.00000 2.05318 A8 2.09262 0.00002 0.00000 0.00029 0.00029 2.09291 A9 2.05316 0.00000 0.00000 0.00002 0.00002 2.05318 A10 2.05831 0.00002 0.00000 0.00045 0.00045 2.05876 A11 2.06381 0.00002 0.00000 -0.00015 -0.00015 2.06365 A12 1.80949 -0.00001 0.00000 0.00010 0.00010 1.80959 A13 1.96273 0.00000 0.00000 0.00013 0.00013 1.96286 A14 1.70704 -0.00004 0.00000 -0.00071 -0.00071 1.70633 A15 1.78736 -0.00001 0.00000 -0.00006 -0.00006 1.78730 A16 1.78732 -0.00001 0.00000 -0.00006 -0.00006 1.78726 A17 1.70702 -0.00004 0.00000 -0.00069 -0.00069 1.70633 A18 1.80950 0.00000 0.00000 0.00011 0.00011 1.80961 A19 1.96276 0.00000 0.00000 0.00012 0.00012 1.96288 A20 2.06381 0.00002 0.00000 -0.00016 -0.00016 2.06365 A21 2.05831 0.00002 0.00000 0.00046 0.00046 2.05877 A22 2.05318 -0.00001 0.00000 0.00000 0.00000 2.05318 A23 2.09262 0.00002 0.00000 0.00029 0.00029 2.09291 A24 2.05316 0.00000 0.00000 0.00002 0.00002 2.05318 A25 1.80949 -0.00001 0.00000 0.00010 0.00010 1.80959 A26 1.70704 -0.00004 0.00000 -0.00071 -0.00071 1.70633 A27 1.78736 -0.00001 0.00000 -0.00006 -0.00006 1.78730 A28 2.05831 0.00002 0.00000 0.00045 0.00045 2.05876 A29 2.06381 0.00002 0.00000 -0.00015 -0.00015 2.06365 A30 1.96273 0.00000 0.00000 0.00013 0.00013 1.96286 D1 0.39675 -0.00003 0.00000 -0.00120 -0.00120 0.39555 D2 3.09916 -0.00001 0.00000 -0.00044 -0.00044 3.09871 D3 2.85535 0.00002 0.00000 -0.00054 -0.00054 2.85481 D4 -0.72543 0.00004 0.00000 0.00022 0.00022 -0.72521 D5 -1.56572 -0.00002 0.00000 -0.00112 -0.00112 -1.56684 D6 1.13668 0.00000 0.00000 -0.00036 -0.00036 1.13632 D7 -3.09910 0.00000 0.00000 0.00059 0.00059 -3.09851 D8 -0.98149 0.00001 0.00000 0.00085 0.00085 -0.98064 D9 1.02820 -0.00001 0.00000 0.00075 0.00075 1.02895 D10 1.17439 0.00002 0.00000 0.00070 0.00070 1.17509 D11 -2.99119 0.00002 0.00000 0.00095 0.00095 -2.99024 D12 -0.98150 0.00001 0.00000 0.00085 0.00085 -0.98065 D13 -0.94322 0.00002 0.00000 0.00043 0.00043 -0.94279 D14 1.17439 0.00002 0.00000 0.00068 0.00068 1.17508 D15 -3.09910 0.00000 0.00000 0.00058 0.00058 -3.09852 D16 0.72546 -0.00004 0.00000 -0.00024 -0.00024 0.72522 D17 -3.09919 0.00001 0.00000 0.00044 0.00044 -3.09874 D18 -1.13667 0.00000 0.00000 0.00036 0.00036 -1.13631 D19 -2.85532 -0.00002 0.00000 0.00051 0.00051 -2.85480 D20 -0.39678 0.00003 0.00000 0.00120 0.00120 -0.39558 D21 1.56574 0.00002 0.00000 0.00112 0.00112 1.56685 D22 3.09910 0.00000 0.00000 -0.00059 -0.00059 3.09851 D23 -1.17439 -0.00002 0.00000 -0.00070 -0.00070 -1.17509 D24 0.94322 -0.00002 0.00000 -0.00043 -0.00043 0.94279 D25 0.98149 -0.00001 0.00000 -0.00085 -0.00085 0.98064 D26 2.99119 -0.00002 0.00000 -0.00095 -0.00095 2.99024 D27 -1.17439 -0.00002 0.00000 -0.00068 -0.00068 -1.17508 D28 -1.02820 0.00001 0.00000 -0.00075 -0.00075 -1.02895 D29 0.98150 -0.00001 0.00000 -0.00085 -0.00085 0.98065 D30 3.09910 0.00000 0.00000 -0.00058 -0.00058 3.09852 D31 1.56572 0.00002 0.00000 0.00112 0.00112 1.56684 D32 -1.13668 0.00000 0.00000 0.00036 0.00036 -1.13632 D33 -0.39675 0.00003 0.00000 0.00120 0.00120 -0.39555 D34 -3.09916 0.00001 0.00000 0.00044 0.00044 -3.09871 D35 -2.85535 -0.00002 0.00000 0.00054 0.00054 -2.85481 D36 0.72543 -0.00004 0.00000 -0.00022 -0.00022 0.72521 D37 1.13667 0.00000 0.00000 -0.00036 -0.00036 1.13631 D38 -0.72546 0.00004 0.00000 0.00024 0.00024 -0.72522 D39 3.09919 -0.00001 0.00000 -0.00044 -0.00044 3.09874 D40 -1.56574 -0.00002 0.00000 -0.00112 -0.00112 -1.56685 D41 2.85532 0.00002 0.00000 -0.00051 -0.00051 2.85480 D42 0.39678 -0.00003 0.00000 -0.00120 -0.00120 0.39558 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002070 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-1.258163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602831 -0.537427 -1.341134 2 1 0 0.833075 -0.249112 -2.366699 3 1 0 0.256585 -1.566780 -1.266177 4 6 0 1.421198 -0.039660 -0.309671 5 1 0 1.984942 0.872792 -0.506897 6 6 0 1.125170 -0.347265 1.031659 7 1 0 0.813888 -1.363895 1.265418 8 1 0 1.752671 0.085645 1.810603 9 6 0 -0.602831 0.537427 1.341134 10 1 0 -0.833075 0.249112 2.366699 11 1 0 -0.256585 1.566780 1.266177 12 6 0 -1.421198 0.039660 0.309671 13 1 0 -1.984942 -0.872792 0.506897 14 6 0 -1.125170 0.347265 -1.031659 15 1 0 -0.813888 1.363895 -1.265418 16 1 0 -1.752671 -0.085645 -1.810603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088610 1.811005 0.000000 4 C 1.407626 2.149680 2.145535 0.000000 5 H 2.143572 2.458521 3.084677 1.090538 0.000000 6 C 2.437036 3.412300 2.742573 1.407629 2.143573 7 H 2.742573 3.799393 2.600139 2.145537 3.084678 8 H 3.412300 4.290404 3.799389 2.149683 2.458528 9 C 3.131052 4.053208 3.458953 2.674860 3.197539 10 H 4.053208 5.042751 4.205070 3.511138 4.072807 11 H 3.458953 4.205070 4.061448 2.806938 2.941064 12 C 2.674860 3.511138 2.806938 2.910170 3.600372 13 H 3.197539 4.072807 2.941064 3.600372 4.453630 14 C 1.965819 2.443915 2.372302 2.674877 3.197554 15 H 2.372309 2.554819 3.120059 2.806961 2.941086 16 H 2.443951 2.649914 2.554852 3.511175 4.072836 6 7 8 9 10 6 C 0.000000 7 H 1.088612 0.000000 8 H 1.089918 1.810996 0.000000 9 C 1.965819 2.372309 2.443951 0.000000 10 H 2.443915 2.554819 2.649914 1.089919 0.000000 11 H 2.372302 3.120059 2.554852 1.088610 1.811005 12 C 2.674877 2.806961 3.511175 1.407626 2.149680 13 H 3.197554 2.941086 4.072836 2.143572 2.458521 14 C 3.131084 3.458986 4.053254 2.437036 3.412300 15 H 3.458986 4.061481 4.205122 2.742573 3.799393 16 H 4.053254 4.205122 5.042806 3.412300 4.290404 11 12 13 14 15 11 H 0.000000 12 C 2.145535 0.000000 13 H 3.084677 1.090538 0.000000 14 C 2.742573 1.407629 2.143573 0.000000 15 H 2.600139 2.145537 3.084678 1.088612 0.000000 16 H 3.799389 2.149683 2.458528 1.089918 1.810996 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602831 -0.537427 -1.341134 2 1 0 0.833075 -0.249112 -2.366699 3 1 0 0.256585 -1.566780 -1.266177 4 6 0 1.421198 -0.039660 -0.309671 5 1 0 1.984942 0.872792 -0.506897 6 6 0 1.125170 -0.347265 1.031659 7 1 0 0.813888 -1.363895 1.265418 8 1 0 1.752671 0.085645 1.810603 9 6 0 -0.602831 0.537427 1.341134 10 1 0 -0.833075 0.249112 2.366699 11 1 0 -0.256585 1.566780 1.266177 12 6 0 -1.421198 0.039660 0.309671 13 1 0 -1.984942 -0.872792 0.506897 14 6 0 -1.125170 0.347265 -1.031659 15 1 0 -0.813888 1.363895 -1.265418 16 1 0 -1.752671 -0.085645 -1.810603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157373 4.0733112 2.4601543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6583521085 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000003 -0.000043 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556925715 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037441 -0.000042972 -0.000056153 2 1 -0.000000206 -0.000001096 0.000002798 3 1 0.000016412 -0.000006384 0.000003172 4 6 0.000043881 0.000048317 -0.000013527 5 1 0.000003947 -0.000011342 -0.000000221 6 6 -0.000010068 -0.000031021 0.000073864 7 1 0.000013982 -0.000005473 -0.000007073 8 1 -0.000001993 0.000001223 -0.000001801 9 6 0.000037441 0.000042972 0.000056153 10 1 0.000000206 0.000001096 -0.000002798 11 1 -0.000016412 0.000006384 -0.000003172 12 6 -0.000043881 -0.000048317 0.000013527 13 1 -0.000003947 0.000011342 0.000000221 14 6 0.000010068 0.000031021 -0.000073864 15 1 -0.000013982 0.000005473 0.000007073 16 1 0.000001993 -0.000001223 0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073864 RMS 0.000027479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067004 RMS 0.000015525 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 --- -0.03382 0.00431 0.00765 0.01192 0.01314 Eigenvalues --- 0.01477 0.02360 0.02424 0.03285 0.03293 Eigenvalues --- 0.03609 0.03611 0.04481 0.04936 0.05064 Eigenvalues --- 0.05417 0.05441 0.05585 0.05717 0.05736 Eigenvalues --- 0.06553 0.06668 0.06932 0.10084 0.12108 Eigenvalues --- 0.12899 0.12925 0.14410 0.37959 0.37997 Eigenvalues --- 0.38216 0.38685 0.38693 0.38806 0.38818 Eigenvalues --- 0.39075 0.39141 0.39161 0.39522 0.47240 Eigenvalues --- 0.49994 0.52433 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A18 A12 1 0.58593 -0.58593 0.10182 -0.10182 -0.10141 A25 D17 D39 D34 D2 1 0.10141 0.10131 0.10131 0.10102 0.10102 RFO step: Lambda0=0.000000000D+00 Lambda=-9.83958348D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018369 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.08D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R2 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R3 2.66003 0.00007 0.00000 0.00014 0.00014 2.66016 R4 3.71486 0.00002 0.00000 0.00048 0.00048 3.71534 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.66003 0.00007 0.00000 0.00014 0.00014 2.66017 R7 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R8 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R9 3.71486 0.00002 0.00000 0.00048 0.00048 3.71534 R10 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R11 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R12 2.66003 0.00007 0.00000 0.00014 0.00014 2.66016 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.66003 0.00007 0.00000 0.00014 0.00014 2.66017 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 A1 1.96288 0.00000 0.00000 0.00005 0.00005 1.96292 A2 2.06365 0.00000 0.00000 -0.00007 -0.00007 2.06358 A3 1.78726 0.00000 0.00000 -0.00003 -0.00003 1.78723 A4 2.05877 -0.00001 0.00000 -0.00005 -0.00005 2.05872 A5 1.70633 0.00002 0.00000 0.00022 0.00022 1.70655 A6 1.80961 0.00000 0.00000 -0.00007 -0.00007 1.80954 A7 2.05318 0.00000 0.00000 0.00003 0.00003 2.05321 A8 2.09291 0.00000 0.00000 0.00007 0.00007 2.09297 A9 2.05318 0.00000 0.00000 0.00003 0.00003 2.05321 A10 2.05876 -0.00001 0.00000 -0.00005 -0.00005 2.05871 A11 2.06365 0.00000 0.00000 -0.00007 -0.00007 2.06358 A12 1.80959 0.00000 0.00000 -0.00006 -0.00006 1.80952 A13 1.96286 0.00000 0.00000 0.00005 0.00005 1.96291 A14 1.70633 0.00002 0.00000 0.00022 0.00022 1.70656 A15 1.78730 0.00000 0.00000 -0.00003 -0.00003 1.78727 A16 1.78726 0.00000 0.00000 -0.00003 -0.00003 1.78723 A17 1.70633 0.00002 0.00000 0.00022 0.00022 1.70655 A18 1.80961 0.00000 0.00000 -0.00007 -0.00007 1.80954 A19 1.96288 0.00000 0.00000 0.00005 0.00005 1.96292 A20 2.06365 0.00000 0.00000 -0.00007 -0.00007 2.06358 A21 2.05877 -0.00001 0.00000 -0.00005 -0.00005 2.05872 A22 2.05318 0.00000 0.00000 0.00003 0.00003 2.05321 A23 2.09291 0.00000 0.00000 0.00007 0.00007 2.09297 A24 2.05318 0.00000 0.00000 0.00003 0.00003 2.05321 A25 1.80959 0.00000 0.00000 -0.00006 -0.00006 1.80952 A26 1.70633 0.00002 0.00000 0.00022 0.00022 1.70656 A27 1.78730 0.00000 0.00000 -0.00003 -0.00003 1.78727 A28 2.05876 -0.00001 0.00000 -0.00005 -0.00005 2.05871 A29 2.06365 0.00000 0.00000 -0.00007 -0.00007 2.06358 A30 1.96286 0.00000 0.00000 0.00005 0.00005 1.96291 D1 0.39555 0.00000 0.00000 -0.00034 -0.00034 0.39521 D2 3.09871 0.00000 0.00000 -0.00002 -0.00002 3.09869 D3 2.85481 -0.00001 0.00000 -0.00043 -0.00043 2.85438 D4 -0.72521 -0.00001 0.00000 -0.00011 -0.00011 -0.72532 D5 -1.56684 0.00000 0.00000 -0.00022 -0.00022 -1.56707 D6 1.13632 0.00001 0.00000 0.00009 0.00009 1.13642 D7 -3.09851 0.00000 0.00000 0.00013 0.00013 -3.09838 D8 -0.98064 0.00000 0.00000 0.00013 0.00013 -0.98051 D9 1.02895 0.00000 0.00000 0.00025 0.00025 1.02919 D10 1.17509 0.00000 0.00000 0.00002 0.00002 1.17511 D11 -2.99024 -0.00001 0.00000 0.00002 0.00002 -2.99021 D12 -0.98065 0.00000 0.00000 0.00014 0.00014 -0.98051 D13 -0.94279 0.00000 0.00000 0.00001 0.00001 -0.94277 D14 1.17508 0.00000 0.00000 0.00002 0.00002 1.17509 D15 -3.09852 0.00000 0.00000 0.00013 0.00013 -3.09839 D16 0.72522 0.00001 0.00000 0.00011 0.00011 0.72533 D17 -3.09874 0.00000 0.00000 0.00002 0.00002 -3.09872 D18 -1.13631 -0.00001 0.00000 -0.00010 -0.00010 -1.13641 D19 -2.85480 0.00001 0.00000 0.00043 0.00043 -2.85437 D20 -0.39558 0.00000 0.00000 0.00034 0.00034 -0.39524 D21 1.56685 0.00000 0.00000 0.00022 0.00022 1.56707 D22 3.09851 0.00000 0.00000 -0.00013 -0.00013 3.09838 D23 -1.17509 0.00000 0.00000 -0.00002 -0.00002 -1.17511 D24 0.94279 0.00000 0.00000 -0.00001 -0.00001 0.94277 D25 0.98064 0.00000 0.00000 -0.00013 -0.00013 0.98051 D26 2.99024 0.00001 0.00000 -0.00002 -0.00002 2.99021 D27 -1.17508 0.00000 0.00000 -0.00002 -0.00002 -1.17509 D28 -1.02895 0.00000 0.00000 -0.00025 -0.00025 -1.02919 D29 0.98065 0.00000 0.00000 -0.00014 -0.00014 0.98051 D30 3.09852 0.00000 0.00000 -0.00013 -0.00013 3.09839 D31 1.56684 0.00000 0.00000 0.00022 0.00022 1.56707 D32 -1.13632 -0.00001 0.00000 -0.00009 -0.00009 -1.13642 D33 -0.39555 0.00000 0.00000 0.00034 0.00034 -0.39521 D34 -3.09871 0.00000 0.00000 0.00002 0.00002 -3.09869 D35 -2.85481 0.00001 0.00000 0.00043 0.00043 -2.85438 D36 0.72521 0.00001 0.00000 0.00011 0.00011 0.72532 D37 1.13631 0.00001 0.00000 0.00010 0.00010 1.13641 D38 -0.72522 -0.00001 0.00000 -0.00011 -0.00011 -0.72533 D39 3.09874 0.00000 0.00000 -0.00002 -0.00002 3.09872 D40 -1.56685 0.00000 0.00000 -0.00022 -0.00022 -1.56707 D41 2.85480 -0.00001 0.00000 -0.00043 -0.00043 2.85437 D42 0.39558 0.00000 0.00000 -0.00034 -0.00034 0.39524 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.919792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4076 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.9658 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4076 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9658 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4076 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4076 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4645 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2384 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.4025 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9586 -DE/DX = 0.0 ! ! A5 A(3,1,14) 97.7654 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6828 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6385 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9149 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6384 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9583 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.2386 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6817 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4635 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.7658 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.4049 -DE/DX = 0.0 ! ! A16 A(6,9,10) 102.4025 -DE/DX = 0.0 ! ! A17 A(6,9,11) 97.7654 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6828 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4645 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2384 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9586 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6385 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9149 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6384 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6817 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.7658 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.4049 -DE/DX = 0.0 ! ! A28 A(12,14,15) 117.9583 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.2386 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6633 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5432 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.5684 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.5517 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.7734 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1065 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.5314 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.1867 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 58.9542 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 67.3274 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -171.3279 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.187 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.0177 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 67.327 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.5321 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 41.5519 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.5449 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -65.1059 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -163.5681 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -22.665 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 89.7741 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.5314 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -67.3274 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.0177 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.1867 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 171.3279 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -67.327 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -58.9542 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.187 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.5321 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 89.7734 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -65.1065 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -22.6633 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.5432 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -163.5684 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 41.5517 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 65.1059 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -41.5519 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.5449 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -89.7741 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.5681 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602831 -0.537427 -1.341134 2 1 0 0.833075 -0.249112 -2.366699 3 1 0 0.256585 -1.566780 -1.266177 4 6 0 1.421198 -0.039660 -0.309671 5 1 0 1.984942 0.872792 -0.506897 6 6 0 1.125170 -0.347265 1.031659 7 1 0 0.813888 -1.363895 1.265418 8 1 0 1.752671 0.085645 1.810603 9 6 0 -0.602831 0.537427 1.341134 10 1 0 -0.833075 0.249112 2.366699 11 1 0 -0.256585 1.566780 1.266177 12 6 0 -1.421198 0.039660 0.309671 13 1 0 -1.984942 -0.872792 0.506897 14 6 0 -1.125170 0.347265 -1.031659 15 1 0 -0.813888 1.363895 -1.265418 16 1 0 -1.752671 -0.085645 -1.810603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088610 1.811005 0.000000 4 C 1.407626 2.149680 2.145535 0.000000 5 H 2.143572 2.458521 3.084677 1.090538 0.000000 6 C 2.437036 3.412300 2.742573 1.407629 2.143573 7 H 2.742573 3.799393 2.600139 2.145537 3.084678 8 H 3.412300 4.290404 3.799389 2.149683 2.458528 9 C 3.131052 4.053208 3.458953 2.674860 3.197539 10 H 4.053208 5.042751 4.205070 3.511138 4.072807 11 H 3.458953 4.205070 4.061448 2.806938 2.941064 12 C 2.674860 3.511138 2.806938 2.910170 3.600372 13 H 3.197539 4.072807 2.941064 3.600372 4.453630 14 C 1.965819 2.443915 2.372302 2.674877 3.197554 15 H 2.372309 2.554819 3.120059 2.806961 2.941086 16 H 2.443951 2.649914 2.554852 3.511175 4.072836 6 7 8 9 10 6 C 0.000000 7 H 1.088612 0.000000 8 H 1.089918 1.810996 0.000000 9 C 1.965819 2.372309 2.443951 0.000000 10 H 2.443915 2.554819 2.649914 1.089919 0.000000 11 H 2.372302 3.120059 2.554852 1.088610 1.811005 12 C 2.674877 2.806961 3.511175 1.407626 2.149680 13 H 3.197554 2.941086 4.072836 2.143572 2.458521 14 C 3.131084 3.458986 4.053254 2.437036 3.412300 15 H 3.458986 4.061481 4.205122 2.742573 3.799393 16 H 4.053254 4.205122 5.042806 3.412300 4.290404 11 12 13 14 15 11 H 0.000000 12 C 2.145535 0.000000 13 H 3.084677 1.090538 0.000000 14 C 2.742573 1.407629 2.143573 0.000000 15 H 2.600139 2.145537 3.084678 1.088612 0.000000 16 H 3.799389 2.149683 2.458528 1.089918 1.810996 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602831 -0.537427 -1.341134 2 1 0 0.833075 -0.249112 -2.366699 3 1 0 0.256585 -1.566780 -1.266177 4 6 0 1.421198 -0.039660 -0.309671 5 1 0 1.984942 0.872792 -0.506897 6 6 0 1.125170 -0.347265 1.031659 7 1 0 0.813888 -1.363895 1.265418 8 1 0 1.752671 0.085645 1.810603 9 6 0 -0.602831 0.537427 1.341134 10 1 0 -0.833075 0.249112 2.366699 11 1 0 -0.256585 1.566780 1.266177 12 6 0 -1.421198 0.039660 0.309671 13 1 0 -1.984942 -0.872792 0.506897 14 6 0 -1.125170 0.347265 -1.031659 15 1 0 -0.813888 1.363895 -1.265418 16 1 0 -1.752671 -0.085645 -1.810603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157373 4.0733112 2.4601543 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16937 Alpha occ. eigenvalues -- -10.16936 -0.80664 -0.74811 -0.69955 -0.62950 Alpha occ. eigenvalues -- -0.55627 -0.54151 -0.46976 -0.44887 -0.43224 Alpha occ. eigenvalues -- -0.40019 -0.37174 -0.36434 -0.35744 -0.34728 Alpha occ. eigenvalues -- -0.33443 -0.26444 -0.19336 Alpha virt. eigenvalues -- -0.01148 0.06401 0.10947 0.11175 0.13034 Alpha virt. eigenvalues -- 0.14667 0.15216 0.15429 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19788 0.19915 0.22333 0.30407 0.31676 Alpha virt. eigenvalues -- 0.35220 0.35266 0.50261 0.51144 0.51630 Alpha virt. eigenvalues -- 0.52423 0.57509 0.57637 0.60941 0.62533 Alpha virt. eigenvalues -- 0.63413 0.64894 0.66897 0.74374 0.74767 Alpha virt. eigenvalues -- 0.79544 0.80623 0.81015 0.83897 0.85950 Alpha virt. eigenvalues -- 0.86117 0.87831 0.90603 0.93803 0.94156 Alpha virt. eigenvalues -- 0.94208 0.96050 0.97659 1.04762 1.16465 Alpha virt. eigenvalues -- 1.18011 1.22297 1.24568 1.37567 1.39596 Alpha virt. eigenvalues -- 1.40536 1.52891 1.56411 1.58513 1.71446 Alpha virt. eigenvalues -- 1.73387 1.74582 1.80065 1.80965 1.89199 Alpha virt. eigenvalues -- 1.95278 2.01560 2.04005 2.08559 2.08583 Alpha virt. eigenvalues -- 2.09207 2.24196 2.24521 2.26476 2.27469 Alpha virt. eigenvalues -- 2.28776 2.29554 2.31050 2.47257 2.51616 Alpha virt. eigenvalues -- 2.58678 2.59435 2.76208 2.79143 2.81272 Alpha virt. eigenvalues -- 2.84652 4.14439 4.25260 4.26655 4.42216 Alpha virt. eigenvalues -- 4.42303 4.50723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092146 0.359534 0.375428 0.552697 -0.053262 -0.047663 2 H 0.359534 0.577480 -0.041731 -0.028110 -0.007272 0.005483 3 H 0.375428 -0.041731 0.575679 -0.033064 0.005617 -0.008039 4 C 0.552697 -0.028110 -0.033064 4.832357 0.377875 0.552691 5 H -0.053262 -0.007272 0.005617 0.377875 0.616896 -0.053262 6 C -0.047663 0.005483 -0.008039 0.552691 -0.053262 5.092157 7 H -0.008039 -0.000122 0.004801 -0.033065 0.005617 0.375427 8 H 0.005483 -0.000204 -0.000122 -0.028109 -0.007272 0.359534 9 C -0.021674 0.000566 -0.000151 -0.040155 -0.001122 0.149116 10 H 0.000566 -0.000002 -0.000044 0.002183 -0.000049 -0.009439 11 H -0.000151 -0.000044 0.000066 -0.007698 0.001525 -0.023514 12 C -0.040155 0.002183 -0.007698 -0.055328 -0.000549 -0.040151 13 H -0.001122 -0.000049 0.001525 -0.000549 0.000027 -0.001122 14 C 0.149116 -0.009439 -0.023514 -0.040151 -0.001122 -0.021673 15 H -0.023515 -0.002101 0.002423 -0.007699 0.001525 -0.000151 16 H -0.009437 -0.000791 -0.002101 0.002183 -0.000049 0.000566 7 8 9 10 11 12 1 C -0.008039 0.005483 -0.021674 0.000566 -0.000151 -0.040155 2 H -0.000122 -0.000204 0.000566 -0.000002 -0.000044 0.002183 3 H 0.004801 -0.000122 -0.000151 -0.000044 0.000066 -0.007698 4 C -0.033065 -0.028109 -0.040155 0.002183 -0.007698 -0.055328 5 H 0.005617 -0.007272 -0.001122 -0.000049 0.001525 -0.000549 6 C 0.375427 0.359534 0.149116 -0.009439 -0.023514 -0.040151 7 H 0.575680 -0.041732 -0.023515 -0.002101 0.002423 -0.007699 8 H -0.041732 0.577477 -0.009437 -0.000791 -0.002101 0.002183 9 C -0.023515 -0.009437 5.092146 0.359534 0.375428 0.552697 10 H -0.002101 -0.000791 0.359534 0.577480 -0.041731 -0.028110 11 H 0.002423 -0.002101 0.375428 -0.041731 0.575679 -0.033064 12 C -0.007699 0.002183 0.552697 -0.028110 -0.033064 4.832357 13 H 0.001525 -0.000049 -0.053262 -0.007272 0.005617 0.377875 14 C -0.000151 0.000566 -0.047663 0.005483 -0.008039 0.552691 15 H 0.000066 -0.000044 -0.008039 -0.000122 0.004801 -0.033065 16 H -0.000044 -0.000002 0.005483 -0.000204 -0.000122 -0.028109 13 14 15 16 1 C -0.001122 0.149116 -0.023515 -0.009437 2 H -0.000049 -0.009439 -0.002101 -0.000791 3 H 0.001525 -0.023514 0.002423 -0.002101 4 C -0.000549 -0.040151 -0.007699 0.002183 5 H 0.000027 -0.001122 0.001525 -0.000049 6 C -0.001122 -0.021673 -0.000151 0.000566 7 H 0.001525 -0.000151 0.000066 -0.000044 8 H -0.000049 0.000566 -0.000044 -0.000002 9 C -0.053262 -0.047663 -0.008039 0.005483 10 H -0.007272 0.005483 -0.000122 -0.000204 11 H 0.005617 -0.008039 0.004801 -0.000122 12 C 0.377875 0.552691 -0.033065 -0.028109 13 H 0.616896 -0.053262 0.005617 -0.007272 14 C -0.053262 5.092157 0.375427 0.359534 15 H 0.005617 0.375427 0.575680 -0.041732 16 H -0.007272 0.359534 -0.041732 0.577477 Mulliken charges: 1 1 C -0.329952 2 H 0.144619 3 H 0.150927 4 C -0.046057 5 H 0.114876 6 C -0.329960 7 H 0.150928 8 H 0.144619 9 C -0.329952 10 H 0.144619 11 H 0.150927 12 C -0.046057 13 H 0.114876 14 C -0.329960 15 H 0.150928 16 H 0.144619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034407 4 C 0.068819 6 C -0.034412 9 C -0.034407 12 C 0.068819 14 C -0.034412 Electronic spatial extent (au): = 570.9004 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= -41.2885 YY= -37.3028 ZZ= -35.7109 XY= 2.6977 XZ= 1.0549 YZ= -0.4506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1877 YY= 0.7979 ZZ= 2.3898 XY= 2.6977 XZ= 1.0549 YZ= -0.4506 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= -363.0591 YYYY= -104.9934 ZZZZ= -316.9931 XXXY= 38.4670 XXXZ= 5.1046 YYYX= 25.7100 YYYZ= -15.0048 ZZZX= -0.9049 ZZZY= -14.7627 XXYY= -78.0522 XXZZ= -109.4063 YYZZ= -73.5683 XXYZ= -6.3491 YYXZ= 0.5232 ZZXY= 10.6211 N-N= 2.306583521085D+02 E-N=-1.003451702211D+03 KE= 2.321961856198D+02 Symmetry AG KE= 1.145628174240D+02 Symmetry AU KE= 1.176333681959D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|PN813|14-Oct- 2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y integral=grid=ultrafine||Title Card Required||0,1|C,0.6028306466,-0. 5374274548,-1.3411335581|H,0.8330752852,-0.2491115631,-2.3666990148|H, 0.256585051,-1.5667800766,-1.26617691|C,1.4211979177,-0.0396603331,-0. 309670987|H,1.9849419219,0.8727915815,-0.5068974062|C,1.1251702351,-0. 3472653908,1.0316593821|H,0.8138879221,-1.3638950675,1.2654181512|H,1. 7526705512,0.0856447422,1.8106030427|C,-0.6028306466,0.5374274548,1.34 11335581|H,-0.8330752852,0.2491115631,2.3666990148|H,-0.256585051,1.56 67800766,1.26617691|C,-1.4211979177,0.0396603331,0.309670987|H,-1.9849 419219,-0.8727915815,0.5068974062|C,-1.1251702351,0.3472653908,-1.0316 593821|H,-0.8138879221,1.3638950675,-1.2654181512|H,-1.7526705512,-0.0 856447422,-1.8106030427||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5 569257|RMSD=5.040e-009|RMSF=2.748e-005|Dipole=0.,0.,0.|Quadrupole=-2.3 699992,0.5932072,1.7767921,2.005696,0.7842927,-0.335047|PG=CI [X(C6H10 )]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 12:00:14 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6028306466,-0.5374274548,-1.3411335581 H,0,0.8330752852,-0.2491115631,-2.3666990148 H,0,0.256585051,-1.5667800766,-1.26617691 C,0,1.4211979177,-0.0396603331,-0.309670987 H,0,1.9849419219,0.8727915815,-0.5068974062 C,0,1.1251702351,-0.3472653908,1.0316593821 H,0,0.8138879221,-1.3638950675,1.2654181512 H,0,1.7526705512,0.0856447422,1.8106030427 C,0,-0.6028306466,0.5374274548,1.3411335581 H,0,-0.8330752852,0.2491115631,2.3666990148 H,0,-0.256585051,1.5667800766,1.26617691 C,0,-1.4211979177,0.0396603331,0.309670987 H,0,-1.9849419219,-0.8727915815,0.5068974062 C,0,-1.1251702351,0.3472653908,-1.0316593821 H,0,-0.8138879221,1.3638950675,-1.2654181512 H,0,-1.7526705512,-0.0856447422,-1.8106030427 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9658 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4076 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.9658 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4645 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2384 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.4025 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9586 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 97.7654 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.6828 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6385 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9149 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6384 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.9583 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.2386 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.6817 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4635 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 97.7658 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 102.4049 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 102.4025 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 97.7654 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.6828 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4645 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2384 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9586 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6385 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9149 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6384 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.6817 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 97.7658 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.4049 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 117.9583 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.2386 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4635 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 22.6633 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.5432 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 163.5684 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -41.5517 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -89.7734 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 65.1065 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -177.5314 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.1867 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 58.9542 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 67.3274 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -171.3279 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.187 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.0177 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 67.327 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.5321 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 41.5519 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.5449 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -65.1059 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -163.5681 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -22.665 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 89.7741 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 177.5314 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -67.3274 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.0177 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.1867 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 171.3279 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -67.327 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -58.9542 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.187 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 177.5321 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 89.7734 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -65.1065 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -22.6633 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -177.5432 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -163.5684 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 41.5517 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 65.1059 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -41.5519 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 177.5449 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -89.7741 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 163.5681 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 22.665 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602831 -0.537427 -1.341134 2 1 0 0.833075 -0.249112 -2.366699 3 1 0 0.256585 -1.566780 -1.266177 4 6 0 1.421198 -0.039660 -0.309671 5 1 0 1.984942 0.872792 -0.506897 6 6 0 1.125170 -0.347265 1.031659 7 1 0 0.813888 -1.363895 1.265418 8 1 0 1.752671 0.085645 1.810603 9 6 0 -0.602831 0.537427 1.341134 10 1 0 -0.833075 0.249112 2.366699 11 1 0 -0.256585 1.566780 1.266177 12 6 0 -1.421198 0.039660 0.309671 13 1 0 -1.984942 -0.872792 0.506897 14 6 0 -1.125170 0.347265 -1.031659 15 1 0 -0.813888 1.363895 -1.265418 16 1 0 -1.752671 -0.085645 -1.810603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088610 1.811005 0.000000 4 C 1.407626 2.149680 2.145535 0.000000 5 H 2.143572 2.458521 3.084677 1.090538 0.000000 6 C 2.437036 3.412300 2.742573 1.407629 2.143573 7 H 2.742573 3.799393 2.600139 2.145537 3.084678 8 H 3.412300 4.290404 3.799389 2.149683 2.458528 9 C 3.131052 4.053208 3.458953 2.674860 3.197539 10 H 4.053208 5.042751 4.205070 3.511138 4.072807 11 H 3.458953 4.205070 4.061448 2.806938 2.941064 12 C 2.674860 3.511138 2.806938 2.910170 3.600372 13 H 3.197539 4.072807 2.941064 3.600372 4.453630 14 C 1.965819 2.443915 2.372302 2.674877 3.197554 15 H 2.372309 2.554819 3.120059 2.806961 2.941086 16 H 2.443951 2.649914 2.554852 3.511175 4.072836 6 7 8 9 10 6 C 0.000000 7 H 1.088612 0.000000 8 H 1.089918 1.810996 0.000000 9 C 1.965819 2.372309 2.443951 0.000000 10 H 2.443915 2.554819 2.649914 1.089919 0.000000 11 H 2.372302 3.120059 2.554852 1.088610 1.811005 12 C 2.674877 2.806961 3.511175 1.407626 2.149680 13 H 3.197554 2.941086 4.072836 2.143572 2.458521 14 C 3.131084 3.458986 4.053254 2.437036 3.412300 15 H 3.458986 4.061481 4.205122 2.742573 3.799393 16 H 4.053254 4.205122 5.042806 3.412300 4.290404 11 12 13 14 15 11 H 0.000000 12 C 2.145535 0.000000 13 H 3.084677 1.090538 0.000000 14 C 2.742573 1.407629 2.143573 0.000000 15 H 2.600139 2.145537 3.084678 1.088612 0.000000 16 H 3.799389 2.149683 2.458528 1.089918 1.810996 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602831 -0.537427 -1.341134 2 1 0 0.833075 -0.249112 -2.366699 3 1 0 0.256585 -1.566780 -1.266177 4 6 0 1.421198 -0.039660 -0.309671 5 1 0 1.984942 0.872792 -0.506897 6 6 0 1.125170 -0.347265 1.031659 7 1 0 0.813888 -1.363895 1.265418 8 1 0 1.752671 0.085645 1.810603 9 6 0 -0.602831 0.537427 1.341134 10 1 0 -0.833075 0.249112 2.366699 11 1 0 -0.256585 1.566780 1.266177 12 6 0 -1.421198 0.039660 0.309671 13 1 0 -1.984942 -0.872792 0.506897 14 6 0 -1.125170 0.347265 -1.031659 15 1 0 -0.813888 1.363895 -1.265418 16 1 0 -1.752671 -0.085645 -1.810603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157373 4.0733112 2.4601543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6583521085 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -234.556925715 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. 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= 1.26D+02 8.85D+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= 3.41D+01 1.33D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 9.69D-01 1.82D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.04D-03 1.29D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.46D-05 8.17D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.79D-08 3.23D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.95D-11 9.89D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.12D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 166 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16937 Alpha occ. eigenvalues -- -10.16936 -0.80664 -0.74811 -0.69955 -0.62950 Alpha occ. eigenvalues -- -0.55627 -0.54151 -0.46976 -0.44887 -0.43224 Alpha occ. eigenvalues -- -0.40019 -0.37174 -0.36434 -0.35744 -0.34728 Alpha occ. eigenvalues -- -0.33443 -0.26444 -0.19336 Alpha virt. eigenvalues -- -0.01148 0.06401 0.10947 0.11175 0.13034 Alpha virt. eigenvalues -- 0.14667 0.15216 0.15429 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19788 0.19915 0.22333 0.30407 0.31676 Alpha virt. eigenvalues -- 0.35220 0.35266 0.50261 0.51144 0.51630 Alpha virt. eigenvalues -- 0.52423 0.57509 0.57637 0.60941 0.62533 Alpha virt. eigenvalues -- 0.63413 0.64894 0.66897 0.74374 0.74767 Alpha virt. eigenvalues -- 0.79544 0.80623 0.81015 0.83897 0.85950 Alpha virt. eigenvalues -- 0.86117 0.87831 0.90603 0.93803 0.94156 Alpha virt. eigenvalues -- 0.94208 0.96050 0.97659 1.04762 1.16465 Alpha virt. eigenvalues -- 1.18011 1.22297 1.24568 1.37567 1.39596 Alpha virt. eigenvalues -- 1.40536 1.52891 1.56411 1.58513 1.71446 Alpha virt. eigenvalues -- 1.73387 1.74582 1.80065 1.80965 1.89199 Alpha virt. eigenvalues -- 1.95278 2.01560 2.04005 2.08559 2.08583 Alpha virt. eigenvalues -- 2.09207 2.24196 2.24521 2.26476 2.27469 Alpha virt. eigenvalues -- 2.28776 2.29554 2.31050 2.47257 2.51616 Alpha virt. eigenvalues -- 2.58678 2.59435 2.76208 2.79143 2.81272 Alpha virt. eigenvalues -- 2.84652 4.14439 4.25260 4.26655 4.42216 Alpha virt. eigenvalues -- 4.42303 4.50723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092146 0.359534 0.375428 0.552697 -0.053262 -0.047663 2 H 0.359534 0.577480 -0.041731 -0.028110 -0.007272 0.005483 3 H 0.375428 -0.041731 0.575679 -0.033064 0.005617 -0.008039 4 C 0.552697 -0.028110 -0.033064 4.832357 0.377875 0.552691 5 H -0.053262 -0.007272 0.005617 0.377875 0.616896 -0.053262 6 C -0.047663 0.005483 -0.008039 0.552691 -0.053262 5.092157 7 H -0.008039 -0.000122 0.004801 -0.033065 0.005617 0.375427 8 H 0.005483 -0.000204 -0.000122 -0.028109 -0.007272 0.359534 9 C -0.021674 0.000566 -0.000151 -0.040155 -0.001122 0.149116 10 H 0.000566 -0.000002 -0.000044 0.002183 -0.000049 -0.009439 11 H -0.000151 -0.000044 0.000066 -0.007698 0.001525 -0.023514 12 C -0.040155 0.002183 -0.007698 -0.055328 -0.000549 -0.040151 13 H -0.001122 -0.000049 0.001525 -0.000549 0.000027 -0.001122 14 C 0.149116 -0.009439 -0.023514 -0.040151 -0.001122 -0.021673 15 H -0.023515 -0.002101 0.002423 -0.007699 0.001525 -0.000151 16 H -0.009437 -0.000791 -0.002101 0.002183 -0.000049 0.000566 7 8 9 10 11 12 1 C -0.008039 0.005483 -0.021674 0.000566 -0.000151 -0.040155 2 H -0.000122 -0.000204 0.000566 -0.000002 -0.000044 0.002183 3 H 0.004801 -0.000122 -0.000151 -0.000044 0.000066 -0.007698 4 C -0.033065 -0.028109 -0.040155 0.002183 -0.007698 -0.055328 5 H 0.005617 -0.007272 -0.001122 -0.000049 0.001525 -0.000549 6 C 0.375427 0.359534 0.149116 -0.009439 -0.023514 -0.040151 7 H 0.575680 -0.041732 -0.023515 -0.002101 0.002423 -0.007699 8 H -0.041732 0.577477 -0.009437 -0.000791 -0.002101 0.002183 9 C -0.023515 -0.009437 5.092146 0.359534 0.375428 0.552697 10 H -0.002101 -0.000791 0.359534 0.577480 -0.041731 -0.028110 11 H 0.002423 -0.002101 0.375428 -0.041731 0.575679 -0.033064 12 C -0.007699 0.002183 0.552697 -0.028110 -0.033064 4.832357 13 H 0.001525 -0.000049 -0.053262 -0.007272 0.005617 0.377875 14 C -0.000151 0.000566 -0.047663 0.005483 -0.008039 0.552691 15 H 0.000066 -0.000044 -0.008039 -0.000122 0.004801 -0.033065 16 H -0.000044 -0.000002 0.005483 -0.000204 -0.000122 -0.028109 13 14 15 16 1 C -0.001122 0.149116 -0.023515 -0.009437 2 H -0.000049 -0.009439 -0.002101 -0.000791 3 H 0.001525 -0.023514 0.002423 -0.002101 4 C -0.000549 -0.040151 -0.007699 0.002183 5 H 0.000027 -0.001122 0.001525 -0.000049 6 C -0.001122 -0.021673 -0.000151 0.000566 7 H 0.001525 -0.000151 0.000066 -0.000044 8 H -0.000049 0.000566 -0.000044 -0.000002 9 C -0.053262 -0.047663 -0.008039 0.005483 10 H -0.007272 0.005483 -0.000122 -0.000204 11 H 0.005617 -0.008039 0.004801 -0.000122 12 C 0.377875 0.552691 -0.033065 -0.028109 13 H 0.616896 -0.053262 0.005617 -0.007272 14 C -0.053262 5.092157 0.375427 0.359534 15 H 0.005617 0.375427 0.575680 -0.041732 16 H -0.007272 0.359534 -0.041732 0.577477 Mulliken charges: 1 1 C -0.329952 2 H 0.144619 3 H 0.150927 4 C -0.046057 5 H 0.114876 6 C -0.329960 7 H 0.150928 8 H 0.144619 9 C -0.329952 10 H 0.144619 11 H 0.150927 12 C -0.046057 13 H 0.114876 14 C -0.329960 15 H 0.150928 16 H 0.144619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034407 4 C 0.068819 6 C -0.034412 9 C -0.034407 12 C 0.068819 14 C -0.034412 APT charges: 1 1 C 0.126620 2 H -0.001806 3 H -0.029373 4 C -0.200238 5 H 0.009355 6 C 0.126621 7 H -0.029372 8 H -0.001808 9 C 0.126620 10 H -0.001806 11 H -0.029373 12 C -0.200238 13 H 0.009355 14 C 0.126621 15 H -0.029372 16 H -0.001808 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095442 4 C -0.190882 6 C 0.095440 9 C 0.095442 12 C -0.190882 14 C 0.095440 Electronic spatial extent (au): = 570.9004 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= -41.2885 YY= -37.3028 ZZ= -35.7109 XY= 2.6977 XZ= 1.0549 YZ= -0.4506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1877 YY= 0.7979 ZZ= 2.3898 XY= 2.6977 XZ= 1.0549 YZ= -0.4506 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= -363.0591 YYYY= -104.9934 ZZZZ= -316.9931 XXXY= 38.4670 XXXZ= 5.1046 YYYX= 25.7100 YYYZ= -15.0048 ZZZX= -0.9049 ZZZY= -14.7627 XXYY= -78.0522 XXZZ= -109.4063 YYZZ= -73.5683 XXYZ= -6.3491 YYXZ= 0.5232 ZZXY= 10.6211 N-N= 2.306583521085D+02 E-N=-1.003451701932D+03 KE= 2.321961856083D+02 Symmetry AG KE= 1.145628174244D+02 Symmetry AU KE= 1.176333681840D+02 Exact polarizability: 74.509 1.930 51.768 0.144 1.506 75.709 Approx polarizability: 139.283 2.379 75.805 -4.560 2.972 120.200 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 --- -570.0190 -11.8902 -9.4488 -0.5286 -0.0002 0.0007 Low frequencies --- 0.0009 195.8469 261.7919 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0925730 0.7255196 2.1701971 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -570.0190 195.8469 261.7910 Red. masses -- 10.4877 2.1489 7.9890 Frc consts -- 2.0077 0.0486 0.3226 IR Inten -- 0.0881 0.8698 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.17 -0.04 0.06 0.14 -0.05 0.35 -0.16 -0.06 2 1 0.13 -0.02 -0.06 0.08 0.32 0.01 0.22 -0.09 -0.06 3 1 -0.10 0.03 0.05 0.15 0.09 -0.24 0.13 -0.07 0.02 4 6 -0.01 -0.01 -0.07 0.01 0.00 0.06 0.13 -0.03 -0.03 5 1 -0.01 0.00 -0.03 0.05 0.02 0.20 0.14 -0.03 -0.03 6 6 -0.41 0.18 0.11 -0.07 -0.14 0.00 0.35 -0.16 -0.06 7 1 0.11 -0.03 0.01 -0.23 -0.12 -0.14 0.11 -0.07 -0.06 8 1 -0.14 0.02 0.00 -0.06 -0.32 0.09 0.23 -0.08 -0.02 9 6 0.43 -0.17 -0.04 0.06 0.14 -0.05 -0.35 0.16 0.06 10 1 0.13 -0.02 -0.06 0.08 0.32 0.01 -0.22 0.09 0.06 11 1 -0.10 0.03 0.05 0.15 0.09 -0.24 -0.13 0.07 -0.02 12 6 -0.01 -0.01 -0.07 0.01 0.00 0.06 -0.13 0.03 0.03 13 1 -0.01 0.00 -0.03 0.05 0.02 0.20 -0.14 0.03 0.03 14 6 -0.41 0.18 0.11 -0.07 -0.14 0.00 -0.35 0.16 0.06 15 1 0.11 -0.03 0.01 -0.23 -0.12 -0.14 -0.11 0.07 0.06 16 1 -0.14 0.02 0.00 -0.06 -0.32 0.09 -0.23 0.08 0.02 4 5 6 AU AG AG Frequencies -- 372.0344 387.7070 439.0324 Red. masses -- 1.9682 4.3103 1.7839 Frc consts -- 0.1605 0.3817 0.2026 IR Inten -- 3.5279 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.06 -0.14 0.09 0.20 0.00 0.05 -0.09 2 1 -0.06 -0.17 0.00 -0.12 -0.02 0.17 0.12 0.26 -0.01 3 1 0.19 -0.10 0.24 -0.19 0.12 0.28 -0.03 0.04 -0.35 4 6 -0.04 0.16 0.00 0.03 0.01 0.12 -0.01 -0.11 0.01 5 1 -0.28 0.31 0.04 0.02 0.01 0.11 0.12 -0.19 -0.01 6 6 0.01 -0.07 -0.06 0.21 -0.07 0.13 0.04 0.07 0.07 7 1 0.07 -0.14 -0.28 0.29 -0.08 0.19 0.12 0.10 0.32 8 1 -0.05 -0.17 0.05 0.18 0.04 0.11 0.11 0.25 -0.08 9 6 0.04 -0.06 0.06 0.14 -0.09 -0.20 0.00 -0.05 0.09 10 1 -0.06 -0.17 0.00 0.12 0.02 -0.17 -0.12 -0.26 0.01 11 1 0.19 -0.10 0.24 0.19 -0.12 -0.28 0.03 -0.04 0.35 12 6 -0.04 0.16 0.00 -0.03 -0.01 -0.12 0.01 0.11 -0.01 13 1 -0.28 0.31 0.04 -0.02 -0.01 -0.11 -0.12 0.19 0.01 14 6 0.01 -0.07 -0.06 -0.21 0.07 -0.13 -0.04 -0.07 -0.07 15 1 0.07 -0.14 -0.28 -0.29 0.08 -0.19 -0.12 -0.10 -0.32 16 1 -0.05 -0.17 0.05 -0.18 -0.04 -0.11 -0.11 -0.25 0.08 7 8 9 AU AG AG Frequencies -- 488.7765 515.7947 781.3079 Red. masses -- 1.5417 2.7747 1.3904 Frc consts -- 0.2170 0.4349 0.5001 IR Inten -- 1.4287 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.07 0.00 0.09 0.06 0.00 0.01 -0.03 2 1 0.05 0.23 0.00 -0.06 -0.02 0.01 0.22 -0.21 -0.05 3 1 0.14 -0.07 -0.29 -0.02 0.10 0.14 -0.10 0.06 0.09 4 6 -0.10 -0.01 0.02 0.24 -0.03 -0.05 -0.09 0.07 0.01 5 1 -0.36 0.16 0.07 0.54 -0.23 -0.10 0.41 -0.26 -0.07 6 6 0.06 -0.01 0.05 -0.03 0.08 -0.06 0.01 0.02 0.03 7 1 0.25 -0.03 0.21 -0.08 0.08 -0.13 -0.13 0.05 -0.05 8 1 0.03 0.22 -0.06 -0.06 -0.02 0.02 0.23 -0.21 -0.02 9 6 0.03 -0.02 -0.07 0.00 -0.09 -0.06 0.00 -0.01 0.03 10 1 0.05 0.23 0.00 0.06 0.02 -0.01 -0.22 0.21 0.05 11 1 0.14 -0.07 -0.29 0.02 -0.10 -0.14 0.10 -0.06 -0.09 12 6 -0.10 -0.01 0.02 -0.24 0.03 0.05 0.09 -0.07 -0.01 13 1 -0.36 0.16 0.07 -0.54 0.23 0.10 -0.41 0.26 0.07 14 6 0.06 -0.01 0.05 0.03 -0.08 0.06 -0.01 -0.02 -0.03 15 1 0.25 -0.03 0.21 0.08 -0.08 0.13 0.13 -0.05 0.05 16 1 0.03 0.22 -0.06 0.06 0.02 -0.02 -0.23 0.21 0.02 10 11 12 AU AG AU Frequencies -- 790.9791 829.0534 884.2791 Red. masses -- 1.7359 1.1716 1.1208 Frc consts -- 0.6399 0.4745 0.5164 IR Inten -- 169.0092 0.0000 30.1151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 -0.03 -0.04 0.04 0.00 -0.02 0.04 2 1 -0.30 0.17 0.03 -0.10 0.31 0.12 -0.34 0.30 0.06 3 1 0.10 -0.05 -0.05 0.21 -0.14 -0.25 -0.12 0.02 -0.10 4 6 0.15 -0.06 -0.03 0.00 0.00 0.02 -0.01 0.00 -0.04 5 1 -0.35 0.27 0.05 -0.02 -0.01 -0.07 -0.04 -0.01 -0.16 6 6 -0.05 0.01 -0.02 0.04 0.04 0.02 0.01 0.02 0.03 7 1 0.11 -0.04 0.01 -0.30 0.11 -0.16 0.07 -0.04 -0.14 8 1 -0.29 0.18 0.08 0.15 -0.29 0.11 0.34 -0.30 -0.04 9 6 -0.04 0.01 0.04 0.03 0.04 -0.04 0.00 -0.02 0.04 10 1 -0.30 0.17 0.03 0.10 -0.31 -0.12 -0.34 0.30 0.06 11 1 0.10 -0.05 -0.05 -0.21 0.14 0.25 -0.12 0.02 -0.10 12 6 0.15 -0.06 -0.03 0.00 0.00 -0.02 -0.01 0.00 -0.04 13 1 -0.35 0.27 0.05 0.02 0.01 0.07 -0.04 -0.01 -0.16 14 6 -0.05 0.01 -0.02 -0.04 -0.04 -0.02 0.01 0.02 0.03 15 1 0.11 -0.04 0.01 0.30 -0.11 0.16 0.07 -0.04 -0.14 16 1 -0.29 0.18 0.08 -0.15 0.29 -0.11 0.34 -0.30 -0.04 13 14 15 AU AG AU Frequencies -- 940.8508 988.7753 989.8427 Red. masses -- 1.2562 1.6946 1.1755 Frc consts -- 0.6552 0.9761 0.6786 IR Inten -- 1.0975 0.0000 18.9708 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 0.04 -0.02 0.10 -0.01 -0.02 0.04 2 1 -0.26 -0.13 -0.13 -0.15 0.33 0.16 -0.14 0.22 0.08 3 1 -0.12 0.14 0.31 -0.08 0.01 -0.09 0.21 -0.11 -0.11 4 6 -0.01 0.00 -0.03 -0.09 0.03 0.02 -0.02 0.05 0.00 5 1 0.04 0.01 0.18 0.28 -0.22 -0.04 0.39 -0.22 -0.07 6 6 -0.02 -0.07 0.01 0.00 -0.04 -0.10 -0.02 -0.03 -0.03 7 1 0.24 -0.10 0.25 -0.03 0.03 0.11 0.24 -0.10 0.03 8 1 0.18 0.10 -0.24 -0.22 0.30 -0.13 -0.17 0.21 -0.05 9 6 0.02 0.07 -0.01 -0.04 0.02 -0.10 -0.01 -0.02 0.04 10 1 -0.26 -0.13 -0.13 0.15 -0.33 -0.16 -0.14 0.22 0.08 11 1 -0.12 0.14 0.31 0.08 -0.01 0.09 0.21 -0.11 -0.11 12 6 -0.01 0.00 -0.03 0.09 -0.03 -0.02 -0.02 0.05 0.00 13 1 0.04 0.01 0.18 -0.28 0.22 0.04 0.39 -0.22 -0.07 14 6 -0.02 -0.07 0.01 0.00 0.04 0.10 -0.02 -0.03 -0.03 15 1 0.24 -0.10 0.25 0.03 -0.03 -0.11 0.24 -0.10 0.03 16 1 0.18 0.10 -0.24 0.22 -0.30 0.13 -0.17 0.21 -0.05 16 17 18 AG AU AG Frequencies -- 1001.6436 1036.6249 1053.8403 Red. masses -- 1.0379 1.6620 1.2759 Frc consts -- 0.6135 1.0523 0.8349 IR Inten -- 0.0000 0.2635 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.03 0.11 0.00 0.02 0.07 2 1 0.30 0.03 0.09 0.40 0.08 0.22 0.42 -0.01 0.16 3 1 -0.27 0.06 -0.18 0.06 0.00 -0.05 0.17 -0.06 -0.05 4 6 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 -0.03 0.00 5 1 -0.06 -0.02 -0.27 -0.15 0.04 0.03 -0.09 0.02 0.02 6 6 0.01 0.02 0.01 -0.05 0.01 -0.11 -0.04 0.00 -0.07 7 1 0.17 -0.09 -0.27 0.08 0.00 0.02 0.18 -0.05 -0.02 8 1 -0.23 -0.01 0.22 0.27 0.03 -0.37 0.32 -0.05 -0.32 9 6 0.01 0.02 -0.01 0.00 0.03 0.11 0.00 -0.02 -0.07 10 1 -0.30 -0.03 -0.09 0.40 0.08 0.22 -0.42 0.01 -0.16 11 1 0.27 -0.06 0.18 0.06 0.00 -0.05 -0.17 0.06 0.05 12 6 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.03 0.00 13 1 0.06 0.02 0.27 -0.15 0.04 0.03 0.09 -0.02 -0.02 14 6 -0.01 -0.02 -0.01 -0.05 0.01 -0.11 0.04 0.00 0.07 15 1 -0.17 0.09 0.27 0.08 0.00 0.02 -0.18 0.05 0.02 16 1 0.23 0.01 -0.22 0.27 0.03 -0.37 -0.32 0.05 0.32 19 20 21 AU AG AG Frequencies -- 1056.4634 1127.8135 1128.1540 Red. masses -- 1.0478 1.2299 1.2083 Frc consts -- 0.6891 0.9217 0.9061 IR Inten -- 1.5370 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.06 -0.03 0.01 -0.04 -0.04 -0.02 2 1 -0.22 0.01 -0.05 -0.33 0.15 -0.03 -0.08 0.00 -0.02 3 1 0.40 -0.16 0.05 -0.31 0.10 0.00 0.39 -0.21 -0.09 4 6 0.00 0.00 0.01 0.01 0.00 0.03 0.01 0.04 -0.01 5 1 0.03 0.01 0.15 0.00 0.00 -0.03 0.24 -0.11 -0.04 6 6 -0.01 0.03 -0.01 -0.05 0.03 0.03 -0.02 -0.04 0.04 7 1 -0.34 0.18 0.19 0.30 -0.12 -0.12 0.39 -0.20 -0.05 8 1 0.18 -0.03 -0.13 0.30 -0.16 -0.14 -0.07 0.01 0.06 9 6 0.00 -0.03 -0.01 -0.06 0.03 -0.01 0.04 0.04 0.02 10 1 -0.22 0.01 -0.05 0.33 -0.15 0.03 0.08 0.00 0.02 11 1 0.40 -0.16 0.05 0.31 -0.10 0.00 -0.39 0.21 0.09 12 6 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.04 0.01 13 1 0.03 0.01 0.15 0.00 0.00 0.03 -0.24 0.11 0.04 14 6 -0.01 0.03 -0.01 0.05 -0.03 -0.03 0.02 0.04 -0.04 15 1 -0.34 0.18 0.19 -0.30 0.12 0.12 -0.39 0.20 0.05 16 1 0.18 -0.03 -0.13 -0.30 0.16 0.14 0.07 -0.01 -0.06 22 23 24 AU AU AG Frequencies -- 1160.2462 1259.4979 1271.5589 Red. masses -- 1.3760 1.4137 1.8630 Frc consts -- 1.0914 1.3213 1.7748 IR Inten -- 0.5249 1.4951 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.05 -0.02 -0.06 -0.04 -0.04 -0.07 0.00 2 1 -0.14 0.19 0.07 -0.11 -0.02 -0.05 0.14 0.01 0.05 3 1 -0.40 0.13 -0.04 -0.22 0.00 -0.17 -0.28 -0.01 -0.34 4 6 -0.02 0.02 0.00 0.02 0.01 0.09 0.10 0.12 -0.03 5 1 -0.03 0.02 0.01 0.12 0.04 0.53 0.06 0.15 -0.03 6 6 0.04 -0.04 -0.06 0.00 0.05 -0.05 -0.04 -0.07 0.03 7 1 -0.35 0.15 0.18 0.13 -0.03 -0.25 -0.11 0.05 0.42 8 1 -0.16 0.18 -0.04 0.08 0.00 -0.09 0.11 0.00 -0.11 9 6 0.07 -0.04 0.05 -0.02 -0.06 -0.04 0.04 0.07 0.00 10 1 -0.14 0.19 0.07 -0.11 -0.02 -0.05 -0.14 -0.01 -0.05 11 1 -0.40 0.13 -0.04 -0.22 0.00 -0.17 0.28 0.01 0.34 12 6 -0.02 0.02 0.00 0.02 0.01 0.09 -0.10 -0.12 0.03 13 1 -0.03 0.02 0.01 0.12 0.04 0.53 -0.06 -0.15 0.03 14 6 0.04 -0.04 -0.06 0.00 0.05 -0.05 0.04 0.07 -0.03 15 1 -0.35 0.15 0.18 0.13 -0.03 -0.25 0.11 -0.05 -0.42 16 1 -0.16 0.18 -0.04 0.08 0.00 -0.09 -0.11 0.00 0.11 25 26 27 AG AU AU Frequencies -- 1296.7551 1301.3453 1439.4619 Red. masses -- 1.2906 2.0173 1.4143 Frc consts -- 1.2786 2.0129 1.7266 IR Inten -- 0.0000 1.6716 0.5692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 -0.07 -0.06 -0.02 0.02 0.02 -0.02 2 1 0.04 -0.06 -0.02 0.22 -0.08 0.03 -0.18 -0.23 -0.14 3 1 -0.13 -0.03 -0.17 -0.18 -0.06 -0.35 0.00 0.00 -0.17 4 6 0.01 0.00 0.06 0.10 0.13 -0.03 0.03 0.01 0.12 5 1 0.13 0.05 0.60 0.08 0.15 -0.03 -0.10 -0.04 -0.45 6 6 0.03 0.04 -0.05 -0.06 -0.06 0.05 -0.02 -0.02 -0.01 7 1 0.05 0.00 -0.22 -0.01 0.00 0.40 -0.07 -0.03 -0.16 8 1 -0.04 0.06 -0.01 0.19 -0.09 -0.10 0.10 0.20 -0.24 9 6 0.04 0.04 0.03 -0.07 -0.06 -0.02 0.02 0.02 -0.02 10 1 -0.04 0.06 0.02 0.22 -0.08 0.03 -0.18 -0.23 -0.14 11 1 0.13 0.03 0.17 -0.18 -0.06 -0.35 0.00 0.00 -0.17 12 6 -0.01 0.00 -0.06 0.10 0.13 -0.03 0.03 0.01 0.12 13 1 -0.13 -0.05 -0.60 0.08 0.15 -0.03 -0.10 -0.04 -0.45 14 6 -0.03 -0.04 0.05 -0.06 -0.06 0.05 -0.02 -0.02 -0.01 15 1 -0.05 0.00 0.22 -0.01 0.00 0.40 -0.07 -0.03 -0.16 16 1 0.04 -0.06 0.01 0.19 -0.09 -0.10 0.10 0.20 -0.24 28 29 30 AG AU AG Frequencies -- 1472.9363 1549.7297 1550.6478 Red. masses -- 1.2317 1.2587 1.2356 Frc consts -- 1.5744 1.7811 1.7505 IR Inten -- 0.0000 7.3466 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.03 0.04 0.05 -0.03 -0.04 -0.05 2 1 0.15 0.30 0.14 -0.16 -0.31 -0.09 0.14 0.32 0.09 3 1 -0.05 0.03 0.28 0.03 0.00 -0.34 -0.02 0.00 0.33 4 6 -0.02 -0.01 -0.09 -0.03 -0.01 0.01 0.03 0.02 -0.01 5 1 0.06 0.02 0.25 -0.01 -0.03 0.01 0.02 0.03 -0.01 6 6 -0.01 0.02 0.00 0.01 0.03 -0.07 -0.01 -0.03 0.06 7 1 0.16 0.01 0.24 0.16 0.05 0.29 -0.16 -0.05 -0.29 8 1 -0.07 -0.27 0.23 -0.10 -0.29 0.20 0.08 0.30 -0.19 9 6 0.00 0.02 0.00 0.03 0.04 0.05 0.03 0.04 0.05 10 1 -0.15 -0.30 -0.14 -0.16 -0.31 -0.09 -0.14 -0.32 -0.09 11 1 0.05 -0.03 -0.28 0.03 0.00 -0.34 0.02 0.00 -0.33 12 6 0.02 0.01 0.09 -0.03 -0.01 0.01 -0.03 -0.02 0.01 13 1 -0.06 -0.02 -0.25 -0.01 -0.03 0.01 -0.02 -0.03 0.01 14 6 0.01 -0.02 0.00 0.01 0.03 -0.07 0.01 0.03 -0.06 15 1 -0.16 -0.01 -0.24 0.16 0.05 0.29 0.16 0.05 0.29 16 1 0.07 0.27 -0.23 -0.10 -0.29 0.20 -0.08 -0.30 0.19 31 32 33 AU AG AG Frequencies -- 1556.5162 1609.1857 3127.0560 Red. masses -- 1.6039 2.9027 1.0584 Frc consts -- 2.2894 4.4286 6.0979 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.08 0.06 0.04 0.11 0.00 -0.02 -0.03 2 1 0.06 0.29 0.03 -0.07 -0.21 0.02 -0.07 -0.11 0.34 3 1 -0.04 0.01 0.35 -0.02 0.03 -0.32 0.11 0.32 -0.03 4 6 0.02 0.01 0.11 -0.05 -0.02 -0.22 0.00 0.00 0.00 5 1 -0.05 -0.02 -0.21 0.07 0.03 0.32 0.00 0.00 0.00 6 6 -0.02 0.02 -0.08 -0.01 -0.02 0.13 -0.01 0.01 -0.03 7 1 0.18 0.04 0.30 -0.12 -0.08 -0.29 -0.11 -0.32 0.07 8 1 -0.03 -0.28 0.10 0.07 0.21 -0.04 0.20 0.15 0.25 9 6 -0.02 -0.03 -0.08 -0.06 -0.04 -0.11 0.00 0.02 0.03 10 1 0.06 0.29 0.03 0.07 0.21 -0.02 0.07 0.11 -0.34 11 1 -0.04 0.01 0.35 0.02 -0.03 0.32 -0.11 -0.32 0.03 12 6 0.02 0.01 0.11 0.05 0.02 0.22 0.00 0.00 0.00 13 1 -0.05 -0.02 -0.21 -0.07 -0.03 -0.32 0.00 0.00 0.00 14 6 -0.02 0.02 -0.08 0.01 0.02 -0.13 0.01 -0.01 0.03 15 1 0.18 0.04 0.30 0.12 0.08 0.29 0.11 0.32 -0.07 16 1 -0.03 -0.28 0.10 -0.07 -0.21 0.04 -0.20 -0.15 -0.25 34 35 36 AU AU AG Frequencies -- 3128.0452 3131.2874 3131.8043 Red. masses -- 1.0587 1.0574 1.0603 Frc consts -- 6.1031 6.1083 6.1274 IR Inten -- 25.2989 53.0884 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 0.01 0.03 2 1 -0.08 -0.11 0.35 0.07 0.10 -0.33 0.07 0.10 -0.33 3 1 0.10 0.28 -0.03 -0.12 -0.33 0.03 -0.10 -0.27 0.03 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 5 1 0.11 0.18 -0.04 0.00 0.00 0.00 -0.16 -0.25 0.06 6 6 0.01 -0.01 0.03 0.01 -0.02 0.03 -0.01 0.01 -0.03 7 1 0.09 0.28 -0.06 0.11 0.33 -0.07 -0.09 -0.26 0.06 8 1 -0.21 -0.15 -0.26 -0.20 -0.15 -0.25 0.20 0.15 0.25 9 6 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.01 -0.03 10 1 -0.08 -0.11 0.35 0.07 0.10 -0.33 -0.07 -0.10 0.33 11 1 0.10 0.28 -0.03 -0.12 -0.33 0.03 0.10 0.27 -0.03 12 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 13 1 0.11 0.18 -0.04 0.00 0.00 0.00 0.16 0.25 -0.06 14 6 0.01 -0.01 0.03 0.01 -0.02 0.03 0.01 -0.01 0.03 15 1 0.09 0.28 -0.06 0.11 0.33 -0.07 0.09 0.26 -0.06 16 1 -0.21 -0.15 -0.26 -0.20 -0.15 -0.25 -0.20 -0.15 -0.25 37 38 39 AU AG AU Frequencies -- 3142.8028 3144.0630 3195.2967 Red. masses -- 1.0885 1.0859 1.1148 Frc consts -- 6.3343 6.3246 6.7060 IR Inten -- 21.7895 0.0000 11.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 -0.04 0.03 2 1 0.01 0.01 -0.04 0.02 0.03 -0.08 0.07 0.09 -0.34 3 1 -0.07 -0.18 0.02 -0.08 -0.21 0.02 0.12 0.33 -0.02 4 6 -0.03 -0.05 0.01 -0.03 -0.04 0.01 0.00 0.00 0.00 5 1 0.34 0.54 -0.12 0.32 0.51 -0.11 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.03 0.04 0.02 7 1 -0.06 -0.18 0.04 -0.07 -0.21 0.05 -0.10 -0.32 0.08 8 1 0.02 0.02 0.03 0.05 0.04 0.06 -0.20 -0.14 -0.26 9 6 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.03 10 1 0.01 0.01 -0.04 -0.02 -0.03 0.08 0.07 0.09 -0.34 11 1 -0.07 -0.18 0.02 0.08 0.21 -0.02 0.12 0.33 -0.02 12 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.00 0.00 0.00 13 1 0.34 0.54 -0.12 -0.32 -0.51 0.11 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.00 -0.02 0.01 0.03 0.04 0.02 15 1 -0.06 -0.18 0.04 0.07 0.21 -0.05 -0.10 -0.32 0.08 16 1 0.02 0.02 0.03 -0.05 -0.04 -0.06 -0.20 -0.14 -0.26 40 41 42 AG AG AU Frequencies -- 3198.6308 3199.4727 3201.7005 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7172 6.7180 6.7159 IR Inten -- 0.0000 0.0000 62.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.02 0.04 -0.03 0.01 0.03 -0.03 2 1 0.07 0.09 -0.33 -0.07 -0.09 0.33 -0.07 -0.09 0.31 3 1 0.12 0.32 -0.02 -0.12 -0.34 0.03 -0.12 -0.33 0.02 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 1 0.08 0.13 -0.03 0.00 0.00 0.00 -0.09 -0.14 0.03 6 6 -0.02 -0.04 -0.02 -0.03 -0.04 -0.01 0.02 0.04 0.01 7 1 0.10 0.32 -0.08 0.10 0.33 -0.08 -0.10 -0.33 0.08 8 1 0.20 0.14 0.25 0.20 0.14 0.25 -0.19 -0.13 -0.24 9 6 0.01 0.03 -0.03 -0.02 -0.04 0.03 0.01 0.03 -0.03 10 1 -0.07 -0.09 0.33 0.07 0.09 -0.33 -0.07 -0.09 0.31 11 1 -0.12 -0.32 0.02 0.12 0.34 -0.03 -0.12 -0.33 0.02 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 -0.08 -0.13 0.03 0.00 0.00 0.00 -0.09 -0.14 0.03 14 6 0.02 0.04 0.02 0.03 0.04 0.01 0.02 0.04 0.01 15 1 -0.10 -0.32 0.08 -0.10 -0.33 0.08 -0.10 -0.33 0.08 16 1 -0.20 -0.14 -0.25 -0.20 -0.14 -0.25 -0.19 -0.13 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.65593 443.06490 733.58863 X 0.95658 0.21426 0.19760 Y -0.21842 0.07805 0.97273 Z -0.19299 0.97365 -0.12145 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21672 0.19549 0.11807 Rotational constants (GHZ): 4.51574 4.07331 2.46015 1 imaginary frequencies ignored. Zero-point vibrational energy 372867.9 (Joules/Mol) 89.11758 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.78 376.66 535.27 557.82 631.67 (Kelvin) 703.24 742.11 1124.13 1138.04 1192.82 1272.28 1353.67 1422.63 1424.16 1441.14 1491.47 1516.24 1520.01 1622.67 1623.16 1669.33 1812.13 1829.49 1865.74 1872.34 2071.06 2119.22 2229.71 2231.03 2239.48 2315.26 4499.13 4500.55 4505.22 4505.96 4521.79 4523.60 4597.31 4602.11 4603.32 4606.53 Zero-point correction= 0.142018 (Hartree/Particle) Thermal correction to Energy= 0.147949 Thermal correction to Enthalpy= 0.148893 Thermal correction to Gibbs Free Energy= 0.113123 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408977 Sum of electronic and thermal Enthalpies= -234.408033 Sum of electronic and thermal Free Energies= -234.443803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.839 23.293 75.284 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.062 17.332 9.789 Vibration 1 0.636 1.846 2.172 Vibration 2 0.669 1.743 1.650 Vibration 3 0.744 1.530 1.071 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.385 0.830 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.927107D-52 -52.032870 -119.810111 Total V=0 0.195294D+14 13.290689 30.602942 Vib (Bot) 0.245857D-64 -64.609317 -148.768450 Vib (Bot) 1 0.101972D+01 0.008481 0.019528 Vib (Bot) 2 0.741279D+00 -0.130018 -0.299378 Vib (Bot) 3 0.488680D+00 -0.310975 -0.716047 Vib (Bot) 4 0.463817D+00 -0.333653 -0.768265 Vib (Bot) 5 0.394058D+00 -0.404440 -0.931257 Vib (Bot) 6 0.339589D+00 -0.469047 -1.080020 Vib (Bot) 7 0.314147D+00 -0.502867 -1.157894 Vib (V=0) 0.517895D+01 0.714242 1.644602 Vib (V=0) 1 0.163571D+01 0.213705 0.492074 Vib (V=0) 2 0.139414D+01 0.144308 0.332281 Vib (V=0) 3 0.119915D+01 0.078873 0.181611 Vib (V=0) 4 0.118200D+01 0.072618 0.167209 Vib (V=0) 5 0.113662D+01 0.055614 0.128057 Vib (V=0) 6 0.110442D+01 0.043133 0.099318 Vib (V=0) 7 0.109050D+01 0.037625 0.086635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129018D+06 5.110650 11.767705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037439 -0.000042969 -0.000056147 2 1 -0.000000205 -0.000001097 0.000002797 3 1 0.000016412 -0.000006384 0.000003172 4 6 0.000043878 0.000048315 -0.000013526 5 1 0.000003948 -0.000011344 -0.000000221 6 6 -0.000010069 -0.000031019 0.000073856 7 1 0.000013982 -0.000005472 -0.000007073 8 1 -0.000001992 0.000001222 -0.000001801 9 6 0.000037439 0.000042969 0.000056147 10 1 0.000000205 0.000001097 -0.000002797 11 1 -0.000016412 0.000006384 -0.000003172 12 6 -0.000043878 -0.000048315 0.000013526 13 1 -0.000003948 0.000011344 0.000000221 14 6 0.000010069 0.000031019 -0.000073856 15 1 -0.000013982 0.000005472 0.000007073 16 1 0.000001992 -0.000001222 0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073856 RMS 0.000027477 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066997 RMS 0.000015524 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 --- -0.04072 0.00463 0.00734 0.00932 0.01137 Eigenvalues --- 0.01542 0.02380 0.02546 0.03880 0.04042 Eigenvalues --- 0.04290 0.04576 0.05224 0.05370 0.05474 Eigenvalues --- 0.05720 0.05801 0.05829 0.06034 0.07172 Eigenvalues --- 0.07340 0.07571 0.08831 0.10551 0.11477 Eigenvalues --- 0.13867 0.15125 0.15280 0.34216 0.34787 Eigenvalues --- 0.34930 0.35035 0.35117 0.35207 0.35254 Eigenvalues --- 0.35508 0.35563 0.35665 0.35862 0.41629 Eigenvalues --- 0.45001 0.47007 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 R12 1 0.56586 -0.56586 -0.11386 0.11386 -0.11363 R3 D34 D2 D39 D17 1 0.11363 0.10806 0.10806 0.10791 0.10791 Angle between quadratic step and forces= 54.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011215 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.36D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R2 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R3 2.66003 0.00007 0.00000 0.00014 0.00014 2.66017 R4 3.71486 0.00002 0.00000 0.00026 0.00026 3.71511 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.66003 0.00007 0.00000 0.00015 0.00015 2.66018 R7 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R8 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R9 3.71486 0.00002 0.00000 0.00026 0.00026 3.71511 R10 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R11 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R12 2.66003 0.00007 0.00000 0.00014 0.00014 2.66017 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.66003 0.00007 0.00000 0.00015 0.00015 2.66018 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 A1 1.96288 0.00000 0.00000 0.00005 0.00005 1.96292 A2 2.06365 0.00000 0.00000 -0.00002 -0.00002 2.06363 A3 1.78726 0.00000 0.00000 -0.00001 -0.00001 1.78725 A4 2.05877 -0.00001 0.00000 -0.00009 -0.00009 2.05868 A5 1.70633 0.00002 0.00000 0.00017 0.00017 1.70650 A6 1.80961 0.00000 0.00000 -0.00005 -0.00005 1.80955 A7 2.05318 0.00000 0.00000 0.00005 0.00005 2.05323 A8 2.09291 0.00000 0.00000 -0.00003 -0.00003 2.09288 A9 2.05318 0.00000 0.00000 0.00005 0.00005 2.05323 A10 2.05876 -0.00001 0.00000 -0.00009 -0.00009 2.05867 A11 2.06365 0.00000 0.00000 -0.00002 -0.00002 2.06364 A12 1.80959 0.00000 0.00000 -0.00005 -0.00005 1.80954 A13 1.96286 0.00000 0.00000 0.00005 0.00005 1.96290 A14 1.70633 0.00002 0.00000 0.00017 0.00017 1.70651 A15 1.78730 0.00000 0.00000 -0.00001 -0.00001 1.78729 A16 1.78726 0.00000 0.00000 -0.00001 -0.00001 1.78725 A17 1.70633 0.00002 0.00000 0.00017 0.00017 1.70650 A18 1.80961 0.00000 0.00000 -0.00005 -0.00005 1.80955 A19 1.96288 0.00000 0.00000 0.00005 0.00005 1.96292 A20 2.06365 0.00000 0.00000 -0.00002 -0.00002 2.06363 A21 2.05877 -0.00001 0.00000 -0.00009 -0.00009 2.05868 A22 2.05318 0.00000 0.00000 0.00005 0.00005 2.05323 A23 2.09291 0.00000 0.00000 -0.00003 -0.00003 2.09288 A24 2.05318 0.00000 0.00000 0.00005 0.00005 2.05323 A25 1.80959 0.00000 0.00000 -0.00005 -0.00005 1.80954 A26 1.70633 0.00002 0.00000 0.00017 0.00017 1.70651 A27 1.78730 0.00000 0.00000 -0.00001 -0.00001 1.78729 A28 2.05876 -0.00001 0.00000 -0.00009 -0.00009 2.05867 A29 2.06365 0.00000 0.00000 -0.00002 -0.00002 2.06364 A30 1.96286 0.00000 0.00000 0.00005 0.00005 1.96290 D1 0.39555 0.00000 0.00000 -0.00013 -0.00013 0.39541 D2 3.09871 0.00000 0.00000 0.00006 0.00006 3.09877 D3 2.85481 -0.00001 0.00000 -0.00021 -0.00021 2.85460 D4 -0.72521 -0.00001 0.00000 -0.00001 -0.00001 -0.72523 D5 -1.56684 0.00000 0.00000 -0.00007 -0.00007 -1.56692 D6 1.13632 0.00001 0.00000 0.00012 0.00012 1.13644 D7 -3.09851 0.00000 0.00000 -0.00004 -0.00004 -3.09854 D8 -0.98064 0.00000 0.00000 -0.00009 -0.00009 -0.98073 D9 1.02895 0.00000 0.00000 0.00001 0.00001 1.02895 D10 1.17509 0.00000 0.00000 -0.00013 -0.00013 1.17495 D11 -2.99024 -0.00001 0.00000 -0.00019 -0.00019 -2.99042 D12 -0.98065 0.00000 0.00000 -0.00009 -0.00009 -0.98074 D13 -0.94279 0.00000 0.00000 -0.00008 -0.00008 -0.94287 D14 1.17508 0.00000 0.00000 -0.00014 -0.00014 1.17494 D15 -3.09852 0.00000 0.00000 -0.00004 -0.00004 -3.09856 D16 0.72522 0.00001 0.00000 0.00002 0.00002 0.72524 D17 -3.09874 0.00000 0.00000 -0.00006 -0.00006 -3.09881 D18 -1.13631 -0.00001 0.00000 -0.00012 -0.00012 -1.13643 D19 -2.85480 0.00001 0.00000 0.00021 0.00021 -2.85459 D20 -0.39558 0.00000 0.00000 0.00013 0.00013 -0.39545 D21 1.56685 0.00000 0.00000 0.00007 0.00007 1.56692 D22 3.09851 0.00000 0.00000 0.00004 0.00004 3.09854 D23 -1.17509 0.00000 0.00000 0.00013 0.00013 -1.17495 D24 0.94279 0.00000 0.00000 0.00008 0.00008 0.94287 D25 0.98064 0.00000 0.00000 0.00009 0.00009 0.98073 D26 2.99024 0.00001 0.00000 0.00019 0.00019 2.99042 D27 -1.17508 0.00000 0.00000 0.00014 0.00014 -1.17494 D28 -1.02895 0.00000 0.00000 -0.00001 -0.00001 -1.02895 D29 0.98065 0.00000 0.00000 0.00009 0.00009 0.98074 D30 3.09852 0.00000 0.00000 0.00004 0.00004 3.09856 D31 1.56684 0.00000 0.00000 0.00007 0.00007 1.56692 D32 -1.13632 -0.00001 0.00000 -0.00012 -0.00012 -1.13644 D33 -0.39555 0.00000 0.00000 0.00013 0.00013 -0.39541 D34 -3.09871 0.00000 0.00000 -0.00006 -0.00006 -3.09877 D35 -2.85481 0.00001 0.00000 0.00021 0.00021 -2.85460 D36 0.72521 0.00001 0.00000 0.00001 0.00001 0.72523 D37 1.13631 0.00001 0.00000 0.00012 0.00012 1.13643 D38 -0.72522 -0.00001 0.00000 -0.00002 -0.00002 -0.72524 D39 3.09874 0.00000 0.00000 0.00006 0.00006 3.09881 D40 -1.56685 0.00000 0.00000 -0.00007 -0.00007 -1.56692 D41 2.85480 -0.00001 0.00000 -0.00021 -0.00021 2.85459 D42 0.39558 0.00000 0.00000 -0.00013 -0.00013 0.39545 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-4.058389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4076 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.9658 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4076 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9658 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4076 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4076 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4645 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2384 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.4025 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9586 -DE/DX = 0.0 ! ! A5 A(3,1,14) 97.7654 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6828 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6385 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9149 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6384 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9583 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.2386 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6817 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4635 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.7658 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.4049 -DE/DX = 0.0 ! ! A16 A(6,9,10) 102.4025 -DE/DX = 0.0 ! ! A17 A(6,9,11) 97.7654 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6828 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4645 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2384 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9586 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6385 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9149 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6384 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6817 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.7658 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.4049 -DE/DX = 0.0 ! ! A28 A(12,14,15) 117.9583 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.2386 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6633 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5432 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.5684 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.5517 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.7734 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1065 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.5314 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.1867 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 58.9542 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 67.3274 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -171.3279 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.187 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.0177 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 67.327 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.5321 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 41.5519 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.5449 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -65.1059 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -163.5681 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -22.665 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 89.7741 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.5314 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -67.3274 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.0177 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.1867 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 171.3279 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -67.327 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -58.9542 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.187 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.5321 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 89.7734 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -65.1065 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -22.6633 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.5432 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -163.5684 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 41.5517 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 65.1059 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -41.5519 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.5449 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -89.7741 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.5681 -DE/DX = 0.0 ! ! 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 12:01:52 2015.