Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2180. 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 07-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\c) opt chair freeze.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- c) opt chair freeze ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97723 -1.20589 0.25738 H -1.30117 -2.12599 -0.19687 H -0.8224 -1.27686 1.31803 C -1.41244 0. -0.27781 H -1.80446 -0.00046 -1.27969 C -0.97694 1.20651 0.25615 H -0.82367 1.27899 1.31695 H -1.30084 2.12587 -0.19968 C 0.97743 1.20613 -0.2561 H 1.30185 2.12506 0.20005 H 0.82425 1.27883 -1.31688 C 1.4124 -0.0006 0.27765 H 1.80471 -0.00124 1.27942 C 0.9767 -1.20627 -0.25737 H 0.82204 -1.27726 -1.31803 H 1.30019 -2.12625 0.19729 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 9 14 F B 1 6 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.4124 frozen, calculate D2E/DX2 analyt! ! R5 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0761 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.4124 frozen, calculate D2E/DX2 analyt! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3891 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8098 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0314 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5683 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8729 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4387 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8271 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1986 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4983 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1952 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8682 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.9968 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8647 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8037 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4516 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5991 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.6035 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4541 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.865 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8171 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.9812 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8671 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1897 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5101 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1956 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8304 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4491 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5587 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8679 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0156 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.829 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0873 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.8041 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.5269 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.7564 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2141 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.5027 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 177.9699 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.6318 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -59.1315 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -66.2875 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 172.3744 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.6111 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 55.0519 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.2862 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.9505 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8562 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7892 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4399 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4263 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0717 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2776 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -177.7879 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 66.4503 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.8976 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.4398 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -172.2016 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.4505 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 59.3066 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.4553 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.8031 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2972 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4299 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0512 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7783 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4039 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.869 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4943 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.7774 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7796 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2317 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4966 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.977232 -1.205888 0.257379 2 1 0 -1.301169 -2.125987 -0.196868 3 1 0 -0.822402 -1.276864 1.318032 4 6 0 -1.412440 0.000000 -0.277812 5 1 0 -1.804464 -0.000465 -1.279693 6 6 0 -0.976940 1.206515 0.256149 7 1 0 -0.823673 1.278989 1.316948 8 1 0 -1.300845 2.125869 -0.199678 9 6 0 0.977432 1.206133 -0.256096 10 1 0 1.301852 2.125062 0.200054 11 1 0 0.824246 1.278834 -1.316880 12 6 0 1.412400 -0.000601 0.277650 13 1 0 1.804709 -0.001236 1.279425 14 6 0 0.976700 -1.206274 -0.257370 15 1 0 0.822039 -1.277260 -1.318027 16 1 0 1.300188 -2.126252 0.197294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074242 1.801429 0.000000 4 C 1.389245 2.130435 2.127263 0.000000 5 H 2.121308 2.437963 3.056439 1.075848 0.000000 6 C 2.412402 3.378744 2.705300 1.389407 2.121416 7 H 2.705712 3.756793 2.555853 2.127374 3.056386 8 H 3.378495 4.251857 3.756454 2.130230 2.437491 9 C 3.146778 4.037146 3.447108 2.677073 3.200402 10 H 4.036426 5.000468 4.163584 3.480176 4.044343 11 H 3.449269 4.167088 4.023158 2.778101 2.923714 12 C 2.676465 3.479351 2.775892 2.878934 3.574008 13 H 3.199212 4.042336 2.920689 3.574218 4.424388 14 C 2.020599 2.457279 2.392414 2.676473 3.199061 15 H 2.392567 2.546635 3.106926 2.776029 2.920649 16 H 2.457096 2.631049 2.546153 3.479228 4.042193 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.076060 1.801403 0.000000 9 C 2.020387 2.392437 2.457569 0.000000 10 H 2.457594 2.545810 2.633214 1.075989 0.000000 11 H 2.392472 3.106877 2.545902 1.074251 1.801471 12 C 2.677038 2.778041 3.480146 1.389348 2.129950 13 H 3.200519 2.923829 4.044352 2.121309 2.437017 14 C 3.146738 3.449109 4.036547 2.412407 3.378277 15 H 3.447244 4.023166 4.163968 2.705380 3.756406 16 H 4.036843 4.166542 5.000349 3.378538 4.251315 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056254 1.075853 0.000000 14 C 2.705839 1.389146 2.121191 0.000000 15 H 2.556095 2.127104 3.056245 1.074222 0.000000 16 H 3.756841 2.130127 2.437466 1.075976 1.801559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977232 -1.205888 -0.257379 2 1 0 1.301169 -2.125987 0.196868 3 1 0 0.822402 -1.276864 -1.318032 4 6 0 1.412440 0.000000 0.277812 5 1 0 1.804464 -0.000465 1.279693 6 6 0 0.976940 1.206515 -0.256149 7 1 0 0.823673 1.278989 -1.316948 8 1 0 1.300845 2.125869 0.199678 9 6 0 -0.977432 1.206133 0.256096 10 1 0 -1.301852 2.125062 -0.200054 11 1 0 -0.824246 1.278834 1.316880 12 6 0 -1.412400 -0.000601 -0.277650 13 1 0 -1.804709 -0.001236 -1.279425 14 6 0 -0.976700 -1.206274 0.257370 15 1 0 -0.822039 -1.277260 1.318027 16 1 0 -1.300188 -2.126252 -0.197294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905355 4.0335718 2.4715641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7553734674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322244 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 300 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20677 0.28002 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34111 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41864 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98265 1.06963 1.07131 Alpha virt. eigenvalues -- 1.07487 1.09169 1.12140 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29579 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40626 1.41950 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48856 1.61266 1.62727 1.67680 Alpha virt. eigenvalues -- 1.77725 1.95838 2.00057 2.28229 2.30812 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373159 0.387630 0.397091 0.438582 -0.042366 -0.112844 2 H 0.387630 0.471700 -0.024086 -0.044439 -0.002373 0.003381 3 H 0.397091 -0.024086 0.474396 -0.049740 0.002274 0.000555 4 C 0.438582 -0.044439 -0.049740 5.303787 0.407677 0.438334 5 H -0.042366 -0.002373 0.002274 0.407677 0.468684 -0.042351 6 C -0.112844 0.003381 0.000555 0.438334 -0.042351 5.372870 7 H 0.000551 -0.000042 0.001855 -0.049728 0.002273 0.397069 8 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002381 0.387633 9 C -0.018433 0.000187 0.000462 -0.055770 0.000222 0.093567 10 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010537 11 H 0.000459 -0.000011 -0.000005 -0.006376 0.000395 -0.020998 12 C -0.055843 0.001083 -0.006401 -0.052671 0.000010 -0.055775 13 H 0.000212 -0.000016 0.000399 0.000010 0.000004 0.000221 14 C 0.093113 -0.010534 -0.020994 -0.055844 0.000211 -0.018436 15 H -0.020986 -0.000561 0.000958 -0.006405 0.000399 0.000461 16 H -0.010540 -0.000293 -0.000560 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000551 0.003386 -0.018433 0.000187 0.000459 -0.055843 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001083 3 H 0.001855 -0.000042 0.000462 -0.000011 -0.000005 -0.006401 4 C -0.049728 -0.044485 -0.055770 0.001083 -0.006376 -0.052671 5 H 0.002273 -0.002381 0.000222 -0.000016 0.000395 0.000010 6 C 0.397069 0.387633 0.093567 -0.010537 -0.020998 -0.055775 7 H 0.474442 -0.024098 -0.020996 -0.000562 0.000957 -0.006373 8 H -0.024098 0.471844 -0.010539 -0.000291 -0.000563 0.001083 9 C -0.020996 -0.010539 5.372908 0.387646 0.397078 0.438302 10 H -0.000562 -0.000291 0.387646 0.471843 -0.024083 -0.044519 11 H 0.000957 -0.000563 0.397078 -0.024083 0.474430 -0.049737 12 C -0.006373 0.001083 0.438302 -0.044519 -0.049737 5.303885 13 H 0.000394 -0.000016 -0.042365 -0.002384 0.002274 0.407695 14 C 0.000459 0.000187 -0.112833 0.003388 0.000554 0.438540 15 H -0.000005 -0.000011 0.000556 -0.000042 0.001855 -0.049760 16 H -0.000011 0.000000 0.003383 -0.000062 -0.000042 -0.044479 13 14 15 16 1 C 0.000212 0.093113 -0.020986 -0.010540 2 H -0.000016 -0.010534 -0.000561 -0.000293 3 H 0.000399 -0.020994 0.000958 -0.000560 4 C 0.000010 -0.055844 -0.006405 0.001084 5 H 0.000004 0.000211 0.000399 -0.000016 6 C 0.000221 -0.018436 0.000461 0.000187 7 H 0.000394 0.000459 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042365 -0.112833 0.000556 0.003383 10 H -0.002384 0.003388 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001855 -0.000042 12 C 0.407695 0.438540 -0.049760 -0.044479 13 H 0.468711 -0.042380 0.002275 -0.002376 14 C -0.042380 5.373226 0.397109 0.387644 15 H 0.002275 0.397109 0.474367 -0.024063 16 H -0.002376 0.387644 -0.024063 0.471697 Mulliken charges: 1 1 C -0.433357 2 H 0.218438 3 H 0.223849 4 C -0.225099 5 H 0.207354 6 C -0.433339 7 H 0.223813 8 H 0.218353 9 C -0.433375 10 H 0.218359 11 H 0.223812 12 C -0.225040 13 H 0.207342 14 C -0.433410 15 H 0.223851 16 H 0.218449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008929 4 C -0.017744 6 C 0.008827 9 C 0.008796 12 C -0.017698 14 C 0.008890 APT charges: 1 1 C -0.980088 2 H 0.532106 3 H 0.401370 4 C -0.373921 5 H 0.467603 6 C -0.980715 7 H 0.401717 8 H 0.531943 9 C -0.980733 10 H 0.531862 11 H 0.401716 12 C -0.373750 13 H 0.467652 14 C -0.980095 15 H 0.401376 16 H 0.531958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046613 4 C 0.093682 6 C -0.047055 9 C -0.047155 12 C 0.093901 14 C -0.046761 Electronic spatial extent (au): = 569.9085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0018 Z= -0.0002 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3699 YY= -35.6428 ZZ= -36.8771 XY= -0.0022 XZ= 2.0242 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4066 YY= 3.3205 ZZ= 2.0862 XY= -0.0022 XZ= 2.0242 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0046 YYY= -0.0189 ZZZ= 0.0013 XYY= 0.0017 XXY= 0.0031 XXZ= -0.0009 XZZ= -0.0009 YZZ= 0.0040 YYZ= -0.0025 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6386 YYYY= -308.2337 ZZZZ= -86.4986 XXXY= -0.0152 XXXZ= 13.2406 YYYX= -0.0060 YYYZ= 0.0043 ZZZX= 2.6498 ZZZY= 0.0007 XXYY= -111.4750 XXZZ= -73.4600 YYZZ= -68.8288 XXYZ= 0.0009 YYXZ= 4.0216 ZZXY= 0.0000 N-N= 2.317553734674D+02 E-N=-1.001851442188D+03 KE= 2.312262639511D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.864 -0.002 69.194 7.399 0.002 45.876 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.000073094 0.000024044 -0.000025264 2 1 0.000006320 0.000052396 -0.000021514 3 1 0.000005603 0.000004603 -0.000004103 4 6 -0.000018341 -0.000019567 0.000054622 5 1 0.000017301 -0.000005077 -0.000002903 6 6 0.000026180 0.000006476 -0.000023752 7 1 0.000031243 -0.000016341 -0.000010658 8 1 0.000037916 -0.000038115 0.000001749 9 6 -0.000033198 -0.000014943 -0.000003204 10 1 -0.000032292 0.000025792 -0.000008076 11 1 -0.000040608 0.000002269 0.000006424 12 6 0.000064321 0.000010524 0.000029122 13 1 -0.000032775 -0.000005271 0.000011330 14 6 0.000055083 0.000006332 0.000001799 15 1 -0.000025230 -0.000027006 -0.000003710 16 1 0.000011570 -0.000006116 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073094 RMS 0.000027087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086816 RMS 0.000019526 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07449 0.00547 0.01345 0.01494 0.01679 Eigenvalues --- 0.02198 0.03073 0.03079 0.04527 0.04661 Eigenvalues --- 0.04988 0.05366 0.06163 0.06300 0.06666 Eigenvalues --- 0.06682 0.06840 0.07042 0.07878 0.08319 Eigenvalues --- 0.08363 0.09024 0.10439 0.12714 0.13932 Eigenvalues --- 0.16251 0.21399 0.29355 0.36651 0.38996 Eigenvalues --- 0.39056 0.39129 0.39246 0.39271 0.39309 Eigenvalues --- 0.39638 0.39821 0.39855 0.39899 0.51469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R5 R7 R13 R3 1 0.55180 -0.55166 -0.14756 -0.14752 0.14747 R16 D2 D39 D17 D34 1 0.14741 -0.11268 -0.11265 -0.11256 -0.11248 RFO step: Lambda0=7.359351369D-08 Lambda=-5.35475097D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090552 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00004 0.00000 -0.00009 -0.00009 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62529 -0.00005 0.00000 0.00007 0.00007 2.62536 R4 4.55878 -0.00004 0.00000 0.00000 0.00000 4.55878 R5 3.81838 0.00005 0.00000 -0.00031 -0.00031 3.81807 R6 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62560 -0.00001 0.00000 -0.00024 -0.00024 2.62536 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 2.03346 -0.00004 0.00000 -0.00013 -0.00013 2.03333 R10 3.81798 -0.00009 0.00000 0.00009 0.00009 3.81807 R11 2.03332 0.00001 0.00000 0.00000 0.00000 2.03333 R12 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R13 2.62549 0.00003 0.00000 -0.00012 -0.00012 2.62536 R14 4.55879 0.00001 0.00000 0.00000 0.00000 4.55879 R15 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62511 0.00002 0.00000 0.00026 0.00026 2.62536 R17 2.02999 0.00001 0.00000 0.00004 0.00004 2.03002 R18 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 A1 1.98635 0.00002 0.00000 0.00016 0.00016 1.98652 A2 2.07749 -0.00001 0.00000 -0.00043 -0.00043 2.07706 A3 1.75525 0.00001 0.00000 0.00005 0.00005 1.75529 A4 2.07472 0.00000 0.00000 0.00002 0.00002 2.07475 A5 1.68317 -0.00001 0.00000 -0.00002 -0.00002 1.68316 A6 1.77722 0.00000 0.00000 0.00040 0.00040 1.77762 A7 2.06295 -0.00001 0.00000 -0.00016 -0.00016 2.06280 A8 2.10309 0.00002 0.00000 0.00011 0.00011 2.10320 A9 2.06289 -0.00001 0.00000 -0.00010 -0.00010 2.06280 A10 2.07464 0.00001 0.00000 0.00011 0.00011 2.07475 A11 2.07689 0.00000 0.00000 0.00018 0.00018 2.07706 A12 1.77787 0.00002 0.00000 -0.00025 -0.00025 1.77762 A13 1.98625 0.00001 0.00000 0.00027 0.00027 1.98652 A14 1.68340 -0.00002 0.00000 -0.00024 -0.00024 1.68316 A15 1.75578 -0.00002 0.00000 -0.00049 -0.00049 1.75529 A16 1.75586 -0.00003 0.00000 -0.00057 -0.00057 1.75530 A17 1.68344 -0.00002 0.00000 -0.00029 -0.00029 1.68316 A18 1.77788 0.00002 0.00000 -0.00026 -0.00026 1.77762 A19 1.98648 0.00000 0.00000 0.00004 0.00004 1.98652 A20 2.07661 0.00001 0.00000 0.00045 0.00045 2.07706 A21 2.07462 0.00001 0.00000 0.00013 0.00013 2.07475 A22 2.06280 0.00002 0.00000 0.00000 0.00000 2.06280 A23 2.10330 -0.00003 0.00000 -0.00009 -0.00009 2.10321 A24 2.06290 0.00001 0.00000 -0.00010 -0.00010 2.06280 A25 1.77728 -0.00001 0.00000 0.00034 0.00034 1.77762 A26 1.68336 -0.00002 0.00000 -0.00020 -0.00020 1.68316 A27 1.75508 0.00002 0.00000 0.00022 0.00022 1.75530 A28 2.07464 0.00001 0.00000 0.00011 0.00011 2.07475 A29 2.07721 0.00000 0.00000 -0.00015 -0.00015 2.07706 A30 1.98669 -0.00001 0.00000 -0.00017 -0.00017 1.98652 D1 -0.31568 0.00000 0.00000 0.00014 0.00014 -0.31555 D2 -3.10327 0.00002 0.00000 0.00060 0.00060 -3.10267 D3 -2.87154 -0.00001 0.00000 0.00052 0.00052 -2.87102 D4 0.62407 0.00001 0.00000 0.00098 0.00098 0.62505 D5 1.59199 0.00001 0.00000 0.00028 0.00028 1.59227 D6 -1.19560 0.00002 0.00000 0.00074 0.00074 -1.19485 D7 3.10616 -0.00002 0.00000 -0.00170 -0.00170 3.10446 D8 0.98841 -0.00002 0.00000 -0.00185 -0.00185 0.98656 D9 -1.03204 -0.00001 0.00000 -0.00166 -0.00166 -1.03370 D10 -1.15693 0.00000 0.00000 -0.00153 -0.00153 -1.15846 D11 3.00850 -0.00001 0.00000 -0.00167 -0.00167 3.00683 D12 0.98805 0.00000 0.00000 -0.00149 -0.00149 0.98656 D13 0.96084 -0.00001 0.00000 -0.00140 -0.00140 0.95943 D14 -1.15691 -0.00001 0.00000 -0.00155 -0.00155 -1.15846 D15 3.10582 0.00000 0.00000 -0.00136 -0.00136 3.10446 D16 -0.62581 0.00001 0.00000 0.00076 0.00076 -0.62505 D17 3.10301 -0.00002 0.00000 -0.00034 -0.00034 3.10267 D18 1.19450 0.00000 0.00000 0.00035 0.00035 1.19485 D19 2.86978 0.00003 0.00000 0.00124 0.00124 2.87102 D20 0.31541 -0.00001 0.00000 0.00014 0.00014 0.31555 D21 -1.59309 0.00001 0.00000 0.00083 0.00083 -1.59227 D22 -3.10298 -0.00002 0.00000 -0.00147 -0.00147 -3.10446 D23 1.15978 0.00000 0.00000 -0.00131 -0.00131 1.15846 D24 -0.95814 -0.00001 0.00000 -0.00129 -0.00129 -0.95943 D25 -0.98506 -0.00001 0.00000 -0.00150 -0.00150 -0.98656 D26 -3.00549 0.00000 0.00000 -0.00134 -0.00134 -3.00683 D27 1.15978 -0.00001 0.00000 -0.00132 -0.00132 1.15846 D28 1.03510 -0.00001 0.00000 -0.00139 -0.00139 1.03370 D29 -0.98533 0.00001 0.00000 -0.00123 -0.00123 -0.98656 D30 -3.10325 0.00000 0.00000 -0.00121 -0.00121 -3.10446 D31 -1.59344 0.00002 0.00000 0.00117 0.00117 -1.59227 D32 1.19433 0.00001 0.00000 0.00052 0.00052 1.19485 D33 0.31505 -0.00001 0.00000 0.00050 0.00050 0.31555 D34 3.10282 -0.00002 0.00000 -0.00015 -0.00015 3.10267 D35 2.86939 0.00003 0.00000 0.00163 0.00163 2.87102 D36 -0.62603 0.00002 0.00000 0.00098 0.00098 -0.62505 D37 -1.19545 0.00002 0.00000 0.00060 0.00060 -1.19485 D38 0.62443 -0.00001 0.00000 0.00062 0.00062 0.62505 D39 -3.10284 0.00000 0.00000 0.00017 0.00017 -3.10267 D40 1.59229 0.00001 0.00000 -0.00002 -0.00002 1.59227 D41 -2.87101 -0.00002 0.00000 -0.00001 -0.00001 -2.87102 D42 -0.31510 -0.00001 0.00000 -0.00045 -0.00045 -0.31555 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-2.309383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977273 -1.205960 0.256788 2 1 0 -1.301226 -2.125457 -0.198552 3 1 0 -0.823080 -1.277871 1.317470 4 6 0 -1.412438 0.000337 -0.277613 5 1 0 -1.804261 0.000426 -1.279577 6 6 0 -0.976761 1.206443 0.256802 7 1 0 -0.822539 1.278277 1.317485 8 1 0 -1.300325 2.126083 -0.198528 9 6 0 0.977322 1.206034 -0.256725 10 1 0 1.301277 2.125530 0.198618 11 1 0 0.823130 1.277948 -1.317407 12 6 0 1.412488 -0.000265 0.277674 13 1 0 1.804311 -0.000354 1.279637 14 6 0 0.976811 -1.206373 -0.256739 15 1 0 0.822588 -1.278210 -1.317422 16 1 0 1.300376 -2.126012 0.198594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.801486 0.000000 4 C 1.389282 2.130169 2.127310 0.000000 5 H 2.121248 2.437424 3.056372 1.075851 0.000000 6 C 2.412402 3.378489 2.705633 1.389282 2.121248 7 H 2.705633 3.756716 2.556148 2.127310 3.056372 8 H 3.378489 4.251541 3.756716 2.130169 2.437424 9 C 3.146720 4.036583 3.448090 2.676769 3.199519 10 H 4.036582 5.000166 4.165076 3.479582 4.042956 11 H 3.448092 4.165080 4.023034 2.776909 2.921759 12 C 2.676768 3.479580 2.776908 2.878984 3.573863 13 H 3.199518 4.042954 2.921758 3.573864 4.423954 14 C 2.020434 2.457144 2.392250 2.676770 3.199519 15 H 2.392250 2.545641 3.106587 2.776909 2.921759 16 H 2.457146 2.631741 2.545642 3.479582 4.042956 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.075992 1.801486 0.000000 9 C 2.020434 2.392249 2.457144 0.000000 10 H 2.457145 2.545642 2.631741 1.075992 0.000000 11 H 2.392249 3.106587 2.545641 1.074241 1.801486 12 C 2.676768 2.776908 3.479580 1.389283 2.130169 13 H 3.199518 2.921758 4.042954 2.121248 2.437422 14 C 3.146721 3.448090 4.036583 2.412407 3.378491 15 H 3.448092 4.023034 4.165081 2.705639 3.756722 16 H 4.036582 4.165077 5.000166 3.378492 4.251542 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056372 1.075851 0.000000 14 C 2.705639 1.389283 2.121248 0.000000 15 H 2.556158 2.127312 3.056372 1.074241 0.000000 16 H 3.756722 2.130169 2.437422 1.075992 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977041 -1.206203 -0.256757 2 1 0 1.300799 -2.125770 0.198584 3 1 0 0.822833 -1.278082 -1.317439 4 6 0 1.412463 0.000000 0.277645 5 1 0 1.804286 0.000006 1.279608 6 6 0 0.977043 1.206199 -0.256771 7 1 0 0.822836 1.278066 -1.317454 8 1 0 1.300803 2.125770 0.198559 9 6 0 -0.977041 1.206206 0.256757 10 1 0 -1.300800 2.125771 -0.198587 11 1 0 -0.822833 1.278087 1.317438 12 6 0 -1.412463 0.000000 -0.277643 13 1 0 -1.804286 -0.000006 -1.279606 14 6 0 -0.977043 -1.206201 0.256771 15 1 0 -0.822835 -1.278071 1.317453 16 1 0 -1.300803 -2.125771 -0.198562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905429 4.0338012 2.4716346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7587311917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\c) opt chair freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000012 0.000105 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322475 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000107 0.000018896 -0.000000062 2 1 0.000000017 -0.000000005 -0.000000007 3 1 -0.000000016 0.000000001 -0.000000005 4 6 -0.000000055 -0.000000083 0.000000089 5 1 -0.000000023 -0.000000003 0.000000017 6 6 0.000000040 -0.000018832 -0.000000033 7 1 -0.000000025 0.000000004 0.000000005 8 1 0.000000001 0.000000013 -0.000000012 9 6 -0.000000006 -0.000020103 0.000000027 10 1 -0.000000018 0.000000012 0.000000010 11 1 0.000000026 0.000000010 -0.000000007 12 6 0.000000043 -0.000000045 -0.000000071 13 1 0.000000024 -0.000000008 -0.000000010 14 6 0.000000092 0.000020133 0.000000042 15 1 0.000000016 0.000000006 0.000000007 16 1 -0.000000009 0.000000002 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020133 RMS 0.000005630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013188 RMS 0.000002357 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.07449 0.00547 0.01345 0.01494 0.01679 Eigenvalues --- 0.02198 0.03073 0.03079 0.04527 0.04661 Eigenvalues --- 0.04988 0.05366 0.06163 0.06300 0.06666 Eigenvalues --- 0.06682 0.06840 0.07042 0.07878 0.08318 Eigenvalues --- 0.08363 0.09024 0.10440 0.12714 0.13932 Eigenvalues --- 0.16251 0.21399 0.29355 0.36651 0.38996 Eigenvalues --- 0.39056 0.39129 0.39246 0.39271 0.39309 Eigenvalues --- 0.39638 0.39821 0.39855 0.39899 0.51469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R5 R7 R3 R13 1 0.55182 -0.55166 -0.14753 0.14751 -0.14749 R16 D2 D39 D17 D34 1 0.14744 -0.11268 -0.11265 -0.11258 -0.11251 RFO step: Lambda0=7.288614157D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R4 4.55878 -0.00001 0.00000 0.00000 0.00000 4.55878 R5 3.81807 0.00000 0.00000 0.00000 0.00000 3.81807 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81807 0.00000 0.00000 0.00000 0.00000 3.81807 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R14 4.55879 -0.00001 0.00000 0.00000 0.00000 4.55879 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A2 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A3 1.75529 0.00000 0.00000 0.00000 0.00000 1.75529 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A5 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A8 2.10320 0.00000 0.00000 0.00000 0.00000 2.10320 A9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A10 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A11 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A14 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A15 1.75529 0.00000 0.00000 0.00000 0.00000 1.75529 A16 1.75530 0.00000 0.00000 0.00000 0.00000 1.75530 A17 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A18 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A19 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A20 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A21 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A22 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A23 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A24 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A27 1.75530 0.00000 0.00000 0.00000 0.00000 1.75530 A28 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A29 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A30 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 D1 -0.31555 0.00000 0.00000 0.00000 0.00000 -0.31555 D2 -3.10267 0.00000 0.00000 0.00000 0.00000 -3.10267 D3 -2.87102 0.00000 0.00000 0.00000 0.00000 -2.87102 D4 0.62505 0.00000 0.00000 0.00000 0.00000 0.62505 D5 1.59227 0.00000 0.00000 0.00000 0.00000 1.59227 D6 -1.19485 0.00000 0.00000 0.00000 0.00000 -1.19485 D7 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D8 0.98656 0.00000 0.00000 0.00000 0.00000 0.98656 D9 -1.03370 0.00000 0.00000 0.00000 0.00000 -1.03370 D10 -1.15846 0.00000 0.00000 0.00000 0.00000 -1.15846 D11 3.00683 0.00000 0.00000 0.00000 0.00000 3.00683 D12 0.98656 0.00000 0.00000 0.00000 0.00000 0.98656 D13 0.95943 0.00000 0.00000 0.00000 0.00000 0.95943 D14 -1.15846 0.00000 0.00000 0.00000 0.00000 -1.15846 D15 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D16 -0.62505 0.00000 0.00000 0.00000 0.00000 -0.62505 D17 3.10267 0.00000 0.00000 0.00000 0.00000 3.10267 D18 1.19485 0.00000 0.00000 0.00000 0.00000 1.19485 D19 2.87102 0.00000 0.00000 0.00000 0.00000 2.87102 D20 0.31555 0.00000 0.00000 0.00000 0.00000 0.31555 D21 -1.59227 0.00000 0.00000 0.00000 0.00000 -1.59227 D22 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D23 1.15846 0.00000 0.00000 0.00000 0.00000 1.15846 D24 -0.95943 0.00000 0.00000 0.00000 0.00000 -0.95943 D25 -0.98656 0.00000 0.00000 0.00000 0.00000 -0.98656 D26 -3.00683 0.00000 0.00000 0.00000 0.00000 -3.00683 D27 1.15846 0.00000 0.00000 0.00000 0.00000 1.15846 D28 1.03370 0.00000 0.00000 0.00000 0.00000 1.03370 D29 -0.98656 0.00000 0.00000 0.00000 0.00000 -0.98656 D30 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D31 -1.59227 0.00000 0.00000 0.00000 0.00000 -1.59227 D32 1.19485 0.00000 0.00000 0.00000 0.00000 1.19485 D33 0.31555 0.00000 0.00000 0.00000 0.00000 0.31555 D34 3.10267 0.00000 0.00000 0.00000 0.00000 3.10267 D35 2.87102 0.00000 0.00000 0.00000 0.00000 2.87102 D36 -0.62505 0.00000 0.00000 0.00000 0.00000 -0.62505 D37 -1.19485 0.00000 0.00000 0.00000 0.00000 -1.19485 D38 0.62505 0.00000 0.00000 0.00000 0.00000 0.62505 D39 -3.10267 0.00000 0.00000 0.00000 0.00000 -3.10267 D40 1.59227 0.00000 0.00000 0.00000 0.00000 1.59227 D41 -2.87102 0.00000 0.00000 0.00000 0.00000 -2.87102 D42 -0.31555 0.00000 0.00000 0.00000 0.00000 -0.31555 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 6.559089D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,6) 2.4124 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 2.4124 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0069 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.571 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8743 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4377 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8502 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1897 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5046 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1897 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8743 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0069 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8502 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8191 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4377 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.571 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5711 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4377 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8501 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8192 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0069 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8743 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1896 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5049 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1896 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8501 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4377 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5711 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8743 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0069 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8192 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0796 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7698 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.4972 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.8126 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2302 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.46 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 177.8723 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5259 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -59.2269 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -66.375 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.2785 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5258 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9715 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.375 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8723 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8126 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7698 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.46 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4972 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0796 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2302 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -177.8723 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 66.375 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9715 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5258 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -172.2785 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.375 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 59.2269 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5259 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8723 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2303 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4598 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0795 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7697 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.4971 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8128 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4598 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8128 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7696 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2303 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4971 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977273 -1.205960 0.256788 2 1 0 -1.301226 -2.125457 -0.198552 3 1 0 -0.823080 -1.277871 1.317470 4 6 0 -1.412438 0.000337 -0.277613 5 1 0 -1.804261 0.000426 -1.279577 6 6 0 -0.976761 1.206443 0.256802 7 1 0 -0.822539 1.278277 1.317485 8 1 0 -1.300325 2.126083 -0.198528 9 6 0 0.977322 1.206034 -0.256725 10 1 0 1.301277 2.125530 0.198618 11 1 0 0.823130 1.277948 -1.317407 12 6 0 1.412488 -0.000265 0.277674 13 1 0 1.804311 -0.000354 1.279637 14 6 0 0.976811 -1.206373 -0.256739 15 1 0 0.822588 -1.278210 -1.317422 16 1 0 1.300376 -2.126012 0.198594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.801486 0.000000 4 C 1.389282 2.130169 2.127310 0.000000 5 H 2.121248 2.437424 3.056372 1.075851 0.000000 6 C 2.412402 3.378489 2.705633 1.389282 2.121248 7 H 2.705633 3.756716 2.556148 2.127310 3.056372 8 H 3.378489 4.251541 3.756716 2.130169 2.437424 9 C 3.146720 4.036583 3.448090 2.676769 3.199519 10 H 4.036582 5.000166 4.165076 3.479582 4.042956 11 H 3.448092 4.165080 4.023034 2.776909 2.921759 12 C 2.676768 3.479580 2.776908 2.878984 3.573863 13 H 3.199518 4.042954 2.921758 3.573864 4.423954 14 C 2.020434 2.457144 2.392250 2.676770 3.199519 15 H 2.392250 2.545641 3.106587 2.776909 2.921759 16 H 2.457146 2.631741 2.545642 3.479582 4.042956 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.075992 1.801486 0.000000 9 C 2.020434 2.392249 2.457144 0.000000 10 H 2.457145 2.545642 2.631741 1.075992 0.000000 11 H 2.392249 3.106587 2.545641 1.074241 1.801486 12 C 2.676768 2.776908 3.479580 1.389283 2.130169 13 H 3.199518 2.921758 4.042954 2.121248 2.437422 14 C 3.146721 3.448090 4.036583 2.412407 3.378491 15 H 3.448092 4.023034 4.165081 2.705639 3.756722 16 H 4.036582 4.165077 5.000166 3.378492 4.251542 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056372 1.075851 0.000000 14 C 2.705639 1.389283 2.121248 0.000000 15 H 2.556158 2.127312 3.056372 1.074241 0.000000 16 H 3.756722 2.130169 2.437422 1.075992 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977041 -1.206203 -0.256757 2 1 0 1.300799 -2.125770 0.198584 3 1 0 0.822833 -1.278082 -1.317439 4 6 0 1.412463 0.000000 0.277645 5 1 0 1.804286 0.000006 1.279608 6 6 0 0.977043 1.206199 -0.256771 7 1 0 0.822836 1.278066 -1.317454 8 1 0 1.300803 2.125770 0.198559 9 6 0 -0.977041 1.206206 0.256757 10 1 0 -1.300800 2.125771 -0.198587 11 1 0 -0.822833 1.278087 1.317438 12 6 0 -1.412463 0.000000 -0.277643 13 1 0 -1.804286 -0.000006 -1.279606 14 6 0 -0.977043 -1.206201 0.256771 15 1 0 -0.822835 -1.278071 1.317453 16 1 0 -1.300803 -2.125771 -0.198562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905429 4.0338012 2.4716346 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88001 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12132 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61266 1.62740 1.67683 Alpha virt. eigenvalues -- 1.77720 1.95841 2.00061 2.28241 2.30809 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373132 0.387642 0.397081 0.438453 -0.042380 -0.112834 2 H 0.387642 0.471756 -0.024076 -0.044481 -0.002378 0.003385 3 H 0.397081 -0.024076 0.474392 -0.049727 0.002274 0.000555 4 C 0.438453 -0.044481 -0.049727 5.303748 0.407689 0.438452 5 H -0.042380 -0.002378 0.002274 0.407689 0.468739 -0.042380 6 C -0.112834 0.003385 0.000555 0.438452 -0.042380 5.373132 7 H 0.000555 -0.000042 0.001855 -0.049727 0.002274 0.397081 8 H 0.003385 -0.000062 -0.000042 -0.044481 -0.002378 0.387642 9 C -0.018446 0.000187 0.000461 -0.055810 0.000217 0.093316 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010549 11 H 0.000461 -0.000011 -0.000005 -0.006387 0.000398 -0.021004 12 C -0.055810 0.001084 -0.006387 -0.052669 0.000010 -0.055810 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093316 -0.010549 -0.021004 -0.055810 0.000217 -0.018446 15 H -0.021004 -0.000563 0.000959 -0.006387 0.000398 0.000461 16 H -0.010549 -0.000292 -0.000563 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003385 -0.018446 0.000187 0.000461 -0.055810 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001084 3 H 0.001855 -0.000042 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.049727 -0.044481 -0.055810 0.001084 -0.006387 -0.052669 5 H 0.002274 -0.002378 0.000217 -0.000016 0.000398 0.000010 6 C 0.397081 0.387642 0.093316 -0.010549 -0.021004 -0.055810 7 H 0.474392 -0.024076 -0.021004 -0.000563 0.000959 -0.006387 8 H -0.024076 0.471756 -0.010549 -0.000292 -0.000563 0.001084 9 C -0.021004 -0.010549 5.373132 0.387641 0.397081 0.438452 10 H -0.000563 -0.000292 0.387641 0.471756 -0.024076 -0.044481 11 H 0.000959 -0.000563 0.397081 -0.024076 0.474392 -0.049727 12 C -0.006387 0.001084 0.438452 -0.044481 -0.049727 5.303747 13 H 0.000398 -0.000016 -0.042380 -0.002378 0.002274 0.407689 14 C 0.000461 0.000187 -0.112833 0.003385 0.000555 0.438453 15 H -0.000005 -0.000011 0.000555 -0.000042 0.001855 -0.049727 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000042 -0.044481 13 14 15 16 1 C 0.000217 0.093316 -0.021004 -0.010549 2 H -0.000016 -0.010549 -0.000563 -0.000292 3 H 0.000398 -0.021004 0.000959 -0.000563 4 C 0.000010 -0.055810 -0.006387 0.001084 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000217 -0.018446 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042380 -0.112833 0.000555 0.003385 10 H -0.002378 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000555 0.001855 -0.000042 12 C 0.407689 0.438453 -0.049727 -0.044481 13 H 0.468739 -0.042380 0.002274 -0.002378 14 C -0.042380 5.373132 0.397081 0.387641 15 H 0.002274 0.397081 0.474392 -0.024076 16 H -0.002378 0.387641 -0.024076 0.471756 Mulliken charges: 1 1 C -0.433404 2 H 0.218418 3 H 0.223841 4 C -0.225037 5 H 0.207328 6 C -0.433404 7 H 0.223841 8 H 0.218418 9 C -0.433404 10 H 0.218418 11 H 0.223841 12 C -0.225036 13 H 0.207328 14 C -0.433404 15 H 0.223841 16 H 0.218418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 4 C -0.017709 6 C 0.008854 9 C 0.008854 12 C -0.017708 14 C 0.008854 Electronic spatial extent (au): = 569.8899 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= -44.3752 YY= -35.6416 ZZ= -36.8767 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6394 YYYY= -308.2297 ZZZZ= -86.4964 XXXY= 0.0001 XXXZ= 13.2376 YYYX= 0.0001 YYYZ= 0.0006 ZZZX= 2.6548 ZZZY= 0.0007 XXYY= -111.4813 XXZZ= -73.4625 YYZZ= -68.8264 XXYZ= 0.0002 YYXZ= 4.0261 ZZXY= 0.0000 N-N= 2.317587311917D+02 E-N=-1.001858164078D+03 KE= 2.312265904536D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|MYH11|07-Nov-2014 |0||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connecti vity||c) opt chair freeze||0,1|C,-0.9772725989,-1.2059595185,0.2567884 608|H,-1.3012264784,-2.1254574489,-0.1985523886|H,-0.8230803603,-1.277 8710091,1.3174703884|C,-1.4124377095,0.0003369998,-0.2776133458|H,-1.8 042607207,0.0004258558,-1.2795768504|C,-0.9767611261,1.2064427717,0.25 68023532|H,-0.8225386618,1.2782766096,1.3174851494|H,-1.3003252066,2.1 260832088,-0.1985278251|C,0.9773223208,1.2060336089,-0.2567254617|H,1. 3012768348,2.1255299047,0.1986181293|H,0.8231300197,1.2779478947,-1.31 7407191|C,1.4124875283,-0.0002650126,0.2776738297|H,1.8043112207,-0.00 03537772,1.279637179|C,0.9768113432,-1.2063728667,-0.2567394785|H,0.82 25883724,-1.2782096463,-1.3174220053|H,1.3003757324,-2.1260117247,0.19 85936067||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=3.97 7e-009|RMSF=5.630e-006|Dipole=-0.0000004,-0.0000001,0.0000008|Quadrupo le=-4.022721,2.4704918,1.5522291,0.0013674,1.5058418,-0.0003137|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 03:42:59 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\c) opt chair freeze.chk" ------------------- c) opt chair freeze ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9772725989,-1.2059595185,0.2567884608 H,0,-1.3012264784,-2.1254574489,-0.1985523886 H,0,-0.8230803603,-1.2778710091,1.3174703884 C,0,-1.4124377095,0.0003369998,-0.2776133458 H,0,-1.8042607207,0.0004258558,-1.2795768504 C,0,-0.9767611261,1.2064427717,0.2568023532 H,0,-0.8225386618,1.2782766096,1.3174851494 H,0,-1.3003252066,2.1260832088,-0.1985278251 C,0,0.9773223208,1.2060336089,-0.2567254617 H,0,1.3012768348,2.1255299047,0.1986181293 H,0,0.8231300197,1.2779478947,-1.317407191 C,0,1.4124875283,-0.0002650126,0.2776738297 H,0,1.8043112207,-0.0003537772,1.279637179 C,0,0.9768113432,-1.2063728667,-0.2567394785 H,0,0.8225883724,-1.2782096463,-1.3174220053 H,0,1.3003757324,-2.1260117247,0.1985936067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.4124 frozen, calculate D2E/DX2 analyt! ! R5 R(1,14) 2.0204 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.4124 frozen, calculate D2E/DX2 analyt! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8191 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0069 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.571 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8743 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4377 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8502 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1897 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5046 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1897 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8743 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0069 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8502 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8191 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4377 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.571 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.5711 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4377 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8501 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8192 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0069 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8743 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1896 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5049 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1896 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8501 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4377 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5711 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8743 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0069 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8192 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0796 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.7698 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.4972 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.8126 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2302 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.46 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 177.8723 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5259 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -59.2269 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -66.375 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 172.2785 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5258 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9715 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.375 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.8723 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8126 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7698 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.46 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4972 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0796 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2302 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -177.8723 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 66.375 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9715 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.5258 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -172.2785 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.375 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 59.2269 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.5259 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.8723 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2303 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4598 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0795 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7697 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4971 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8128 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4598 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.8128 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7696 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2303 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4971 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0795 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 -0.977273 -1.205960 0.256788 2 1 0 -1.301226 -2.125457 -0.198552 3 1 0 -0.823080 -1.277871 1.317470 4 6 0 -1.412438 0.000337 -0.277613 5 1 0 -1.804261 0.000426 -1.279577 6 6 0 -0.976761 1.206443 0.256802 7 1 0 -0.822539 1.278277 1.317485 8 1 0 -1.300325 2.126083 -0.198528 9 6 0 0.977322 1.206034 -0.256725 10 1 0 1.301277 2.125530 0.198618 11 1 0 0.823130 1.277948 -1.317407 12 6 0 1.412488 -0.000265 0.277674 13 1 0 1.804311 -0.000354 1.279637 14 6 0 0.976811 -1.206373 -0.256739 15 1 0 0.822588 -1.278210 -1.317422 16 1 0 1.300376 -2.126012 0.198594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.801486 0.000000 4 C 1.389282 2.130169 2.127310 0.000000 5 H 2.121248 2.437424 3.056372 1.075851 0.000000 6 C 2.412402 3.378489 2.705633 1.389282 2.121248 7 H 2.705633 3.756716 2.556148 2.127310 3.056372 8 H 3.378489 4.251541 3.756716 2.130169 2.437424 9 C 3.146720 4.036583 3.448090 2.676769 3.199519 10 H 4.036582 5.000166 4.165076 3.479582 4.042956 11 H 3.448092 4.165080 4.023034 2.776909 2.921759 12 C 2.676768 3.479580 2.776908 2.878984 3.573863 13 H 3.199518 4.042954 2.921758 3.573864 4.423954 14 C 2.020434 2.457144 2.392250 2.676770 3.199519 15 H 2.392250 2.545641 3.106587 2.776909 2.921759 16 H 2.457146 2.631741 2.545642 3.479582 4.042956 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.075992 1.801486 0.000000 9 C 2.020434 2.392249 2.457144 0.000000 10 H 2.457145 2.545642 2.631741 1.075992 0.000000 11 H 2.392249 3.106587 2.545641 1.074241 1.801486 12 C 2.676768 2.776908 3.479580 1.389283 2.130169 13 H 3.199518 2.921758 4.042954 2.121248 2.437422 14 C 3.146721 3.448090 4.036583 2.412407 3.378491 15 H 3.448092 4.023034 4.165081 2.705639 3.756722 16 H 4.036582 4.165077 5.000166 3.378492 4.251542 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056372 1.075851 0.000000 14 C 2.705639 1.389283 2.121248 0.000000 15 H 2.556158 2.127312 3.056372 1.074241 0.000000 16 H 3.756722 2.130169 2.437422 1.075992 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977041 -1.206203 -0.256757 2 1 0 1.300799 -2.125770 0.198584 3 1 0 0.822833 -1.278082 -1.317439 4 6 0 1.412463 0.000000 0.277645 5 1 0 1.804286 0.000006 1.279608 6 6 0 0.977043 1.206199 -0.256771 7 1 0 0.822836 1.278066 -1.317454 8 1 0 1.300803 2.125770 0.198559 9 6 0 -0.977041 1.206206 0.256757 10 1 0 -1.300800 2.125771 -0.198587 11 1 0 -0.822833 1.278087 1.317438 12 6 0 -1.412463 0.000000 -0.277643 13 1 0 -1.804286 -0.000006 -1.279606 14 6 0 -0.977043 -1.206201 0.256771 15 1 0 -0.822835 -1.278071 1.317453 16 1 0 -1.300803 -2.125771 -0.198562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905429 4.0338012 2.4716346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7587311917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\c) opt chair freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322475 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.11D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 29 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88001 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12132 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61266 1.62740 1.67683 Alpha virt. eigenvalues -- 1.77720 1.95841 2.00061 2.28241 2.30809 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373132 0.387642 0.397081 0.438453 -0.042380 -0.112834 2 H 0.387642 0.471756 -0.024076 -0.044481 -0.002378 0.003385 3 H 0.397081 -0.024076 0.474392 -0.049727 0.002274 0.000555 4 C 0.438453 -0.044481 -0.049727 5.303748 0.407689 0.438452 5 H -0.042380 -0.002378 0.002274 0.407689 0.468739 -0.042380 6 C -0.112834 0.003385 0.000555 0.438452 -0.042380 5.373132 7 H 0.000555 -0.000042 0.001855 -0.049727 0.002274 0.397081 8 H 0.003385 -0.000062 -0.000042 -0.044481 -0.002378 0.387642 9 C -0.018446 0.000187 0.000461 -0.055810 0.000217 0.093316 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010549 11 H 0.000461 -0.000011 -0.000005 -0.006387 0.000398 -0.021004 12 C -0.055810 0.001084 -0.006387 -0.052669 0.000010 -0.055810 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093316 -0.010549 -0.021004 -0.055810 0.000217 -0.018446 15 H -0.021004 -0.000563 0.000959 -0.006387 0.000398 0.000461 16 H -0.010549 -0.000292 -0.000563 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003385 -0.018446 0.000187 0.000461 -0.055810 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001084 3 H 0.001855 -0.000042 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.049727 -0.044481 -0.055810 0.001084 -0.006387 -0.052669 5 H 0.002274 -0.002378 0.000217 -0.000016 0.000398 0.000010 6 C 0.397081 0.387642 0.093316 -0.010549 -0.021004 -0.055810 7 H 0.474392 -0.024076 -0.021004 -0.000563 0.000959 -0.006387 8 H -0.024076 0.471756 -0.010549 -0.000292 -0.000563 0.001084 9 C -0.021004 -0.010549 5.373132 0.387641 0.397081 0.438452 10 H -0.000563 -0.000292 0.387641 0.471756 -0.024076 -0.044481 11 H 0.000959 -0.000563 0.397081 -0.024076 0.474392 -0.049727 12 C -0.006387 0.001084 0.438452 -0.044481 -0.049727 5.303747 13 H 0.000398 -0.000016 -0.042380 -0.002378 0.002274 0.407689 14 C 0.000461 0.000187 -0.112833 0.003385 0.000555 0.438453 15 H -0.000005 -0.000011 0.000555 -0.000042 0.001855 -0.049727 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000042 -0.044481 13 14 15 16 1 C 0.000217 0.093316 -0.021004 -0.010549 2 H -0.000016 -0.010549 -0.000563 -0.000292 3 H 0.000398 -0.021004 0.000959 -0.000563 4 C 0.000010 -0.055810 -0.006387 0.001084 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000217 -0.018446 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042380 -0.112833 0.000555 0.003385 10 H -0.002378 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000555 0.001855 -0.000042 12 C 0.407689 0.438453 -0.049727 -0.044481 13 H 0.468739 -0.042380 0.002274 -0.002378 14 C -0.042380 5.373132 0.397081 0.387641 15 H 0.002274 0.397081 0.474392 -0.024076 16 H -0.002378 0.387641 -0.024076 0.471756 Mulliken charges: 1 1 C -0.433404 2 H 0.218418 3 H 0.223841 4 C -0.225037 5 H 0.207328 6 C -0.433404 7 H 0.223841 8 H 0.218418 9 C -0.433404 10 H 0.218418 11 H 0.223841 12 C -0.225036 13 H 0.207328 14 C -0.433404 15 H 0.223841 16 H 0.218418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 4 C -0.017709 6 C 0.008855 9 C 0.008854 12 C -0.017708 14 C 0.008854 APT charges: 1 1 C 0.084215 2 H 0.018028 3 H -0.009724 4 C -0.212481 5 H 0.027443 6 C 0.084215 7 H -0.009724 8 H 0.018028 9 C 0.084213 10 H 0.018028 11 H -0.009723 12 C -0.212479 13 H 0.027443 14 C 0.084213 15 H -0.009723 16 H 0.018028 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092519 4 C -0.185038 6 C 0.092519 9 C 0.092518 12 C -0.185037 14 C 0.092518 Electronic spatial extent (au): = 569.8899 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= -44.3752 YY= -35.6416 ZZ= -36.8767 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6394 YYYY= -308.2297 ZZZZ= -86.4964 XXXY= 0.0001 XXXZ= 13.2376 YYYX= 0.0001 YYYZ= 0.0006 ZZZX= 2.6548 ZZZY= 0.0007 XXYY= -111.4813 XXZZ= -73.4625 YYZZ= -68.8264 XXYZ= 0.0002 YYXZ= 4.0261 ZZXY= 0.0000 N-N= 2.317587311917D+02 E-N=-1.001858164254D+03 KE= 2.312265905092D+02 Exact polarizability: 64.161 0.000 70.941 5.803 0.000 49.764 Approx polarizability: 63.868 0.000 69.192 7.399 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9543 -0.1688 -0.0005 -0.0002 0.0002 2.5301 Low frequencies --- 3.4570 209.5698 396.0020 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0469317 2.5570809 0.4527955 Diagonal vibrational hyperpolarizability: -0.0001305 0.0000556 0.0000215 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9543 209.5698 396.0020 Red. masses -- 9.8853 2.2190 6.7658 Frc consts -- 3.8967 0.0574 0.6251 IR Inten -- 5.8600 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9136 Depolar (P) -- 0.4151 0.7489 0.3840 Depolar (U) -- 0.5867 0.8564 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2068 422.0177 497.0605 Red. masses -- 4.3764 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3563 0.0000 Raman Activ -- 17.2186 0.0000 3.8807 Depolar (P) -- 0.7500 0.3979 0.5423 Depolar (U) -- 0.8571 0.5693 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0789 574.8162 876.1825 Red. masses -- 1.5774 2.6370 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2924 0.0000 171.8162 Raman Activ -- 0.0000 36.2127 0.0000 Depolar (P) -- 0.4746 0.7495 0.7227 Depolar (U) -- 0.6437 0.8568 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6404 905.2385 909.6510 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.2099 0.0000 Raman Activ -- 9.7520 0.0000 0.7403 Depolar (P) -- 0.7222 0.6825 0.7500 Depolar (U) -- 0.8387 0.8113 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1581 1087.1302 1097.1162 Red. masses -- 1.2973 1.9471 1.2734 Frc consts -- 0.7939 1.3558 0.9031 IR Inten -- 3.4802 0.0000 38.3857 Raman Activ -- 0.0000 36.4250 0.0000 Depolar (P) -- 0.6506 0.1281 0.2028 Depolar (U) -- 0.7883 0.2272 0.3373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4256 1135.3172 1137.3096 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2930 0.7820 IR Inten -- 0.0000 4.3056 2.7769 Raman Activ -- 3.5592 0.0000 0.0000 Depolar (P) -- 0.7500 0.6376 0.7468 Depolar (U) -- 0.8571 0.7787 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 3 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9171 1221.9706 1247.3593 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0052 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9863 12.6085 7.7116 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1468 1367.8328 1391.5217 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2698 1.6090 2.1356 IR Inten -- 6.2032 2.9421 0.0000 Raman Activ -- 0.0000 0.0000 23.8820 Depolar (P) -- 0.1922 0.7353 0.2108 Depolar (U) -- 0.3224 0.8475 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8732 1414.3846 1575.2128 Red. masses -- 1.3656 1.9619 1.4007 Frc consts -- 1.6038 2.3124 2.0477 IR Inten -- 0.0000 1.1718 4.9081 Raman Activ -- 26.1141 0.0000 0.0000 Depolar (P) -- 0.7500 0.1715 0.7133 Depolar (U) -- 0.8571 0.2928 0.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9500 1677.6930 1679.4361 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3748 2.0325 IR Inten -- 0.0000 0.1984 11.5255 Raman Activ -- 18.3099 0.0000 0.0000 Depolar (P) -- 0.7500 0.7370 0.7477 Depolar (U) -- 0.8571 0.8486 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 3 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6846 1731.9511 3299.1986 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0279 4.4468 6.8007 IR Inten -- 0.0000 0.0000 19.0126 Raman Activ -- 18.7549 3.3281 0.0000 Depolar (P) -- 0.7470 0.7500 0.6991 Depolar (U) -- 0.8552 0.8571 0.8229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 3 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 6 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.26 8 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.26 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 16 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 34 35 36 A A A Frequencies -- 3299.6869 3303.9945 3306.0511 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0000 0.0000 42.1491 Raman Activ -- 48.6856 148.9140 0.0000 Depolar (P) -- 0.7500 0.2692 0.6756 Depolar (U) -- 0.8571 0.4242 0.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 3 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 8 1 0.11 0.32 0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 11 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 16 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8735 3319.4571 3372.5009 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4693 IR Inten -- 26.5769 0.0000 6.2406 Raman Activ -- 0.0000 320.2079 0.0000 Depolar (P) -- 0.1165 0.1413 0.7496 Depolar (U) -- 0.2088 0.2476 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 11 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1294 3378.4911 3383.0081 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4995 IR Inten -- 0.0000 0.0000 43.2910 Raman Activ -- 124.8301 93.2340 0.0000 Depolar (P) -- 0.6435 0.7500 0.6682 Depolar (U) -- 0.7831 0.8571 0.8011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 3 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 8 1 0.09 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.09 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 16 1 -0.09 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - 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 -- 393.14330 447.40459 730.18125 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00001 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59054 4.03380 2.47163 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.6 (Joules/Mol) 95.77165 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.76 603.14 607.19 715.16 (Kelvin) 759.79 827.03 1260.63 1261.29 1302.43 1308.78 1466.34 1564.14 1578.50 1593.34 1633.47 1636.33 1676.05 1758.14 1794.67 1823.14 1968.00 2002.09 2031.37 2034.98 2266.38 2310.60 2413.82 2416.33 2418.13 2491.89 4746.80 4747.51 4753.71 4756.66 4772.24 4775.95 4852.27 4860.37 4860.89 4867.39 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814191D-57 -57.089274 -131.452911 Total V=0 0.129346D+14 13.111751 30.190923 Vib (Bot) 0.217141D-69 -69.663259 -160.405581 Vib (Bot) 1 0.947896D+00 -0.023239 -0.053510 Vib (Bot) 2 0.451403D+00 -0.345436 -0.795395 Vib (Bot) 3 0.419115D+00 -0.377667 -0.869610 Vib (Bot) 4 0.415429D+00 -0.381503 -0.878444 Vib (Bot) 5 0.331512D+00 -0.479501 -1.104092 Vib (Bot) 6 0.303392D+00 -0.517996 -1.192729 Vib (Bot) 7 0.266472D+00 -0.574348 -1.322486 Vib (V=0) 0.344958D+01 0.537767 1.238253 Vib (V=0) 1 0.157168D+01 0.196365 0.452148 Vib (V=0) 2 0.117362D+01 0.069528 0.160093 Vib (V=0) 3 0.115242D+01 0.061612 0.141868 Vib (V=0) 4 0.115006D+01 0.060721 0.139816 Vib (V=0) 5 0.109992D+01 0.041360 0.095234 Vib (V=0) 6 0.108485D+01 0.035369 0.081440 Vib (V=0) 7 0.106658D+01 0.027991 0.064453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128288D+06 5.108187 11.762036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000103 0.000018894 -0.000000060 2 1 0.000000016 -0.000000005 -0.000000008 3 1 -0.000000016 0.000000002 -0.000000005 4 6 -0.000000055 -0.000000081 0.000000093 5 1 -0.000000024 -0.000000004 0.000000013 6 6 0.000000042 -0.000018828 -0.000000030 7 1 -0.000000026 0.000000003 0.000000003 8 1 0.000000001 0.000000012 -0.000000013 9 6 -0.000000004 -0.000020101 0.000000029 10 1 -0.000000019 0.000000010 0.000000008 11 1 0.000000025 0.000000009 -0.000000008 12 6 0.000000041 -0.000000042 -0.000000068 13 1 0.000000024 -0.000000009 -0.000000013 14 6 0.000000091 0.000020134 0.000000046 15 1 0.000000015 0.000000006 0.000000004 16 1 -0.000000009 0.000000001 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020134 RMS 0.000005629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013188 RMS 0.000002357 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00547 0.01345 0.01494 0.01680 Eigenvalues --- 0.02198 0.03073 0.03079 0.04528 0.04662 Eigenvalues --- 0.04988 0.05367 0.06163 0.06300 0.06666 Eigenvalues --- 0.06682 0.06840 0.07042 0.07878 0.08322 Eigenvalues --- 0.08363 0.09024 0.10443 0.12713 0.13931 Eigenvalues --- 0.16254 0.21399 0.29355 0.36651 0.38995 Eigenvalues --- 0.39060 0.39133 0.39253 0.39274 0.39309 Eigenvalues --- 0.39640 0.39823 0.39856 0.39900 0.51470 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R10 R13 R16 R3 1 0.55167 -0.55167 0.14749 -0.14749 -0.14749 R7 D17 D2 D34 D39 1 0.14749 0.11264 0.11264 0.11264 0.11264 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R4 4.55878 -0.00001 0.00000 0.00000 0.00000 4.55878 R5 3.81807 0.00000 0.00000 0.00000 0.00000 3.81807 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81807 0.00000 0.00000 0.00000 0.00000 3.81807 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R14 4.55879 -0.00001 0.00000 0.00000 0.00000 4.55879 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62536 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A2 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A3 1.75529 0.00000 0.00000 0.00000 0.00000 1.75529 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A5 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A8 2.10320 0.00000 0.00000 0.00000 0.00000 2.10320 A9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A10 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A11 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A14 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A15 1.75529 0.00000 0.00000 0.00000 0.00000 1.75529 A16 1.75530 0.00000 0.00000 0.00000 0.00000 1.75530 A17 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A18 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A19 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A20 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A21 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A22 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A23 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A24 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A27 1.75530 0.00000 0.00000 0.00000 0.00000 1.75530 A28 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A29 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A30 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 D1 -0.31555 0.00000 0.00000 0.00000 0.00000 -0.31555 D2 -3.10267 0.00000 0.00000 0.00000 0.00000 -3.10267 D3 -2.87102 0.00000 0.00000 0.00000 0.00000 -2.87102 D4 0.62505 0.00000 0.00000 0.00000 0.00000 0.62505 D5 1.59227 0.00000 0.00000 0.00000 0.00000 1.59227 D6 -1.19485 0.00000 0.00000 0.00000 0.00000 -1.19485 D7 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D8 0.98656 0.00000 0.00000 0.00000 0.00000 0.98656 D9 -1.03370 0.00000 0.00000 0.00000 0.00000 -1.03370 D10 -1.15846 0.00000 0.00000 0.00000 0.00000 -1.15846 D11 3.00683 0.00000 0.00000 0.00000 0.00000 3.00683 D12 0.98656 0.00000 0.00000 0.00000 0.00000 0.98656 D13 0.95943 0.00000 0.00000 0.00000 0.00000 0.95943 D14 -1.15846 0.00000 0.00000 0.00000 0.00000 -1.15846 D15 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D16 -0.62505 0.00000 0.00000 0.00000 0.00000 -0.62505 D17 3.10267 0.00000 0.00000 0.00000 0.00000 3.10267 D18 1.19485 0.00000 0.00000 0.00000 0.00000 1.19485 D19 2.87102 0.00000 0.00000 0.00000 0.00000 2.87102 D20 0.31555 0.00000 0.00000 0.00000 0.00000 0.31555 D21 -1.59227 0.00000 0.00000 0.00000 0.00000 -1.59227 D22 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D23 1.15846 0.00000 0.00000 0.00000 0.00000 1.15846 D24 -0.95943 0.00000 0.00000 0.00000 0.00000 -0.95943 D25 -0.98656 0.00000 0.00000 0.00000 0.00000 -0.98656 D26 -3.00683 0.00000 0.00000 0.00000 0.00000 -3.00683 D27 1.15846 0.00000 0.00000 0.00000 0.00000 1.15846 D28 1.03370 0.00000 0.00000 0.00000 0.00000 1.03370 D29 -0.98656 0.00000 0.00000 0.00000 0.00000 -0.98656 D30 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D31 -1.59227 0.00000 0.00000 0.00000 0.00000 -1.59227 D32 1.19485 0.00000 0.00000 0.00000 0.00000 1.19485 D33 0.31555 0.00000 0.00000 0.00000 0.00000 0.31555 D34 3.10267 0.00000 0.00000 0.00000 0.00000 3.10267 D35 2.87102 0.00000 0.00000 0.00000 0.00000 2.87102 D36 -0.62505 0.00000 0.00000 0.00000 0.00000 -0.62505 D37 -1.19485 0.00000 0.00000 0.00000 0.00000 -1.19485 D38 0.62505 0.00000 0.00000 0.00000 0.00000 0.62505 D39 -3.10267 0.00000 0.00000 0.00000 0.00000 -3.10267 D40 1.59227 0.00000 0.00000 0.00000 0.00000 1.59227 D41 -2.87102 0.00000 0.00000 0.00000 0.00000 -2.87102 D42 -0.31555 0.00000 0.00000 0.00000 0.00000 -0.31555 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.721825D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,6) 2.4124 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 2.4124 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0069 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.571 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8743 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4377 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8502 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1897 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5046 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1897 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8743 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0069 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8502 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8191 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4377 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.571 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5711 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4377 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8501 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8192 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0069 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8743 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1896 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5049 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1896 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8501 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4377 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5711 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8743 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0069 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8192 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0796 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7698 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.4972 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.8126 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2302 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.46 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 177.8723 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5259 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -59.2269 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -66.375 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.2785 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5258 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9715 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.375 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8723 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8126 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7698 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.46 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4972 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0796 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2302 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -177.8723 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 66.375 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9715 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5258 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -172.2785 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.375 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 59.2269 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5259 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8723 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2303 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4598 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0795 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7697 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.4971 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8128 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4598 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8128 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7696 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2303 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4971 -DE/DX = 0.0 ! ! 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 03:43:28 2014.