Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15300. 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 04-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00025 1.35335 -0.23372 H 0.00046 1.93286 -1.15014 C -1.22928 0.83089 0.25705 H -2.14623 1.26125 -0.15931 H -1.32917 0.72902 1.34517 C 1.22959 0.83047 0.25695 H 1.32943 0.72858 1.34509 H 2.1467 1.26059 -0.1593 C -0.00026 -1.3534 0.23364 H -0.00041 -1.93303 1.14997 C 1.22928 -0.83082 -0.2569 H 2.1462 -1.26129 0.1594 H 1.32936 -0.72916 -1.34505 C -1.2296 -0.83043 -0.25705 H -1.3295 -0.72867 -1.34516 H -2.14667 -1.26046 0.15942 Add virtual bond connecting atoms C11 and C6 Dist= 3.29D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4232 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4232 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0974 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.739 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0974 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.7389 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4232 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4232 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.1976 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.1822 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.5036 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 116.6135 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.0402 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 104.4131 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 109.7078 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 105.2398 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 101.7957 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.0355 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 116.6173 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 104.4163 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.7026 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 101.7889 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 105.2508 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 119.1894 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 119.1889 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.5038 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 104.4238 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 105.2511 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 101.7988 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 116.6142 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.0359 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.6915 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 104.4153 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 101.8031 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 105.2394 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.0362 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 116.6099 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.7085 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -16.1328 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -148.9157 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 99.4831 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -179.4674 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 47.7498 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -63.8515 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 148.9144 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 16.1408 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -99.4928 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -47.7485 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 179.4779 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 63.8443 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 53.7701 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -68.4505 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.0929 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.0961 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 54.8755 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.5811 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -68.4508 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 169.3286 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 54.872 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -53.7577 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.0953 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 68.4642 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 68.4564 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -54.8812 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -169.3217 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.095 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.5675 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -54.8731 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -99.4968 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 16.1407 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 148.8933 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 63.8341 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 179.4716 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -47.7758 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 99.4924 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -148.8977 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -16.1226 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -63.8385 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 47.7713 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -179.4535 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000246 1.353346 -0.233719 2 1 0 0.000463 1.932855 -1.150141 3 6 0 -1.229277 0.830886 0.257054 4 1 0 -2.146235 1.261252 -0.159309 5 1 0 -1.329166 0.729021 1.345165 6 6 0 1.229585 0.830470 0.256952 7 1 0 1.329427 0.728581 1.345085 8 1 0 2.146697 1.260592 -0.159301 9 6 0 -0.000260 -1.353400 0.233642 10 1 0 -0.000408 -1.933027 1.149972 11 6 0 1.229280 -0.830821 -0.256896 12 1 0 2.146197 -1.261293 0.159395 13 1 0 1.329364 -0.729160 -1.345049 14 6 0 -1.229601 -0.830430 -0.257045 15 1 0 -1.329500 -0.728669 -1.345164 16 1 0 -2.146669 -1.260461 0.159418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084279 0.000000 3 C 1.423218 2.169515 0.000000 4 H 2.149744 2.457867 1.095164 0.000000 5 H 2.156384 3.073057 1.097424 1.792851 0.000000 6 C 1.423177 2.169310 2.458862 3.428558 2.782392 7 H 2.156311 3.072877 2.782309 3.824548 2.658593 8 H 2.149743 2.457646 3.428586 4.292932 3.824606 9 C 2.746798 3.565716 2.506419 3.405294 2.708865 10 H 3.565789 4.498396 3.153829 4.064752 2.981643 11 C 2.506321 3.153694 3.011630 3.972454 3.397845 12 H 3.405287 4.064682 3.972477 4.988966 4.176787 13 H 2.708956 2.981659 3.398106 4.177021 4.053557 14 C 2.506381 3.153795 1.739042 2.285805 2.238052 15 H 2.708934 2.981702 2.238160 2.456236 3.059858 16 H 3.405259 4.064774 2.285798 2.541776 2.456083 6 7 8 9 10 6 C 0.000000 7 H 1.097444 0.000000 8 H 1.095156 1.792803 0.000000 9 C 2.506462 2.708878 3.405405 0.000000 10 H 3.153931 2.981726 4.064906 1.084264 0.000000 11 C 1.738944 2.237880 2.285867 1.423195 2.169394 12 H 2.285863 2.456130 2.541942 2.149715 2.457719 13 H 2.238037 3.059711 2.456246 2.156349 3.072901 14 C 3.011707 3.397935 3.972570 1.423218 2.169408 15 H 3.398030 4.053506 4.177006 2.156339 3.072892 16 H 3.972480 4.176762 4.989016 2.149702 2.457637 11 12 13 14 15 11 C 0.000000 12 H 1.095144 0.000000 13 H 1.097465 1.792689 0.000000 14 C 2.458881 3.428568 2.782501 0.000000 15 H 2.782466 3.824638 2.658864 1.097423 0.000000 16 H 3.428548 4.292866 3.824723 1.095163 1.792857 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 0.000246 -1.353346 0.233719 2 1 0 0.000463 -1.932855 1.150141 3 6 0 -1.229277 -0.830886 -0.257054 4 1 0 -2.146235 -1.261252 0.159309 5 1 0 -1.329166 -0.729021 -1.345165 6 6 0 1.229585 -0.830470 -0.256952 7 1 0 1.329427 -0.728581 -1.345085 8 1 0 2.146697 -1.260592 0.159301 9 6 0 -0.000260 1.353400 -0.233642 10 1 0 -0.000409 1.933027 -1.149972 11 6 0 1.229280 0.830821 0.256896 12 1 0 2.146197 1.261293 -0.159395 13 1 0 1.329364 0.729160 1.345049 14 6 0 -1.229601 0.830430 0.257045 15 1 0 -1.329500 0.728669 1.345164 16 1 0 -2.146669 1.260461 -0.159418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6923531 4.4814726 2.6399950 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1552989325 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.84D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562665065 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.02D-01 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.30D-02 3.48D-02. 45 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 8.21D-05 2.86D-03. 45 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.57D-07 1.19D-04. 45 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 4.61D-10 4.88D-06. 29 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 3.26D-13 1.26D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 1.70D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 256 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18682 -10.18681 -10.18676 -10.18675 -10.16431 Alpha occ. eigenvalues -- -10.16429 -0.82309 -0.73379 -0.72313 -0.61747 Alpha occ. eigenvalues -- -0.56451 -0.53848 -0.47520 -0.43797 -0.43716 Alpha occ. eigenvalues -- -0.39665 -0.38006 -0.36663 -0.36489 -0.33313 Alpha occ. eigenvalues -- -0.32252 -0.30568 -0.16286 Alpha virt. eigenvalues -- -0.03554 0.10752 0.11255 0.12714 0.13611 Alpha virt. eigenvalues -- 0.14907 0.15510 0.18727 0.19222 0.19266 Alpha virt. eigenvalues -- 0.19322 0.19893 0.22247 0.30121 0.31451 Alpha virt. eigenvalues -- 0.33797 0.34261 0.50692 0.51530 0.52186 Alpha virt. eigenvalues -- 0.53084 0.58495 0.59603 0.60265 0.60640 Alpha virt. eigenvalues -- 0.62087 0.62973 0.69504 0.74337 0.75594 Alpha virt. eigenvalues -- 0.78831 0.78983 0.79387 0.81326 0.82960 Alpha virt. eigenvalues -- 0.83781 0.86393 0.89425 0.89795 0.90957 Alpha virt. eigenvalues -- 0.91665 0.93206 0.95354 0.99741 1.14699 Alpha virt. eigenvalues -- 1.16237 1.18653 1.29702 1.34169 1.35342 Alpha virt. eigenvalues -- 1.36366 1.47687 1.49508 1.51950 1.58377 Alpha virt. eigenvalues -- 1.59692 1.68153 1.70654 1.75363 1.76307 Alpha virt. eigenvalues -- 1.78181 1.89239 1.93615 1.94859 1.98222 Alpha virt. eigenvalues -- 1.99804 2.04456 2.05096 2.10066 2.15306 Alpha virt. eigenvalues -- 2.16702 2.17644 2.20390 2.20915 2.20917 Alpha virt. eigenvalues -- 2.27201 2.29880 2.35135 2.37997 2.38021 Alpha virt. eigenvalues -- 2.38318 2.44459 2.44572 2.44682 2.44880 Alpha virt. eigenvalues -- 2.54218 2.54711 2.55439 2.58312 2.58889 Alpha virt. eigenvalues -- 2.64769 2.68218 2.70082 2.80561 2.83334 Alpha virt. eigenvalues -- 2.85729 2.87885 2.91029 2.93435 3.03847 Alpha virt. eigenvalues -- 3.06522 3.19692 3.27512 3.28807 3.31194 Alpha virt. eigenvalues -- 3.37256 3.41217 3.43896 3.51704 3.62950 Alpha virt. eigenvalues -- 3.63056 4.26106 4.35814 4.41836 4.65711 Alpha virt. eigenvalues -- 4.67038 4.70464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954933 0.393450 0.530727 -0.029043 -0.030809 0.530717 2 H 0.393450 0.631656 -0.049808 -0.008222 0.005339 -0.049824 3 C 0.530727 -0.049808 4.982861 0.364370 0.395078 -0.051225 4 H -0.029043 -0.008222 0.364370 0.624002 -0.045242 0.005546 5 H -0.030809 0.005339 0.395078 -0.045242 0.619722 -0.007535 6 C 0.530717 -0.049824 -0.051225 0.005546 -0.007535 4.982831 7 H -0.030817 0.005342 -0.007536 -0.000221 0.004399 0.395077 8 H -0.029039 -0.008226 0.005546 -0.000179 -0.000221 0.364377 9 C -0.095351 -0.000522 -0.060415 0.004886 -0.017438 -0.060411 10 H -0.000523 0.000018 0.000130 -0.000096 0.001541 0.000131 11 C -0.060428 0.000131 -0.020712 0.000659 -0.000535 0.187646 12 H 0.004889 -0.000096 0.000659 0.000000 -0.000035 -0.011066 13 H -0.017446 0.001542 -0.000535 -0.000035 0.000024 -0.036943 14 C -0.060420 0.000130 0.187609 -0.011069 -0.036931 -0.020709 15 H -0.017442 0.001541 -0.036929 -0.003902 0.003837 -0.000535 16 H 0.004888 -0.000096 -0.011069 -0.002847 -0.003903 0.000659 7 8 9 10 11 12 1 C -0.030817 -0.029039 -0.095351 -0.000523 -0.060428 0.004889 2 H 0.005342 -0.008226 -0.000522 0.000018 0.000131 -0.000096 3 C -0.007536 0.005546 -0.060415 0.000130 -0.020712 0.000659 4 H -0.000221 -0.000179 0.004886 -0.000096 0.000659 0.000000 5 H 0.004399 -0.000221 -0.017438 0.001541 -0.000535 -0.000035 6 C 0.395077 0.364377 -0.060411 0.000131 0.187646 -0.011066 7 H 0.619766 -0.045246 -0.017442 0.001541 -0.036946 -0.003905 8 H -0.045246 0.624008 0.004886 -0.000096 -0.011068 -0.002845 9 C -0.017442 0.004886 4.954955 0.393456 0.530719 -0.029042 10 H 0.001541 -0.000096 0.393456 0.631667 -0.049820 -0.008227 11 C -0.036946 -0.011068 0.530719 -0.049820 4.982883 0.364367 12 H -0.003905 -0.002845 -0.029042 -0.008227 0.364367 0.624043 13 H 0.003839 -0.003903 -0.030815 0.005341 0.395075 -0.045262 14 C -0.000534 0.000659 0.530725 -0.049818 -0.051234 0.005547 15 H 0.000024 -0.000035 -0.030816 0.005341 -0.007532 -0.000222 16 H -0.000035 0.000000 -0.029049 -0.008227 0.005547 -0.000179 13 14 15 16 1 C -0.017446 -0.060420 -0.017442 0.004888 2 H 0.001542 0.000130 0.001541 -0.000096 3 C -0.000535 0.187609 -0.036929 -0.011069 4 H -0.000035 -0.011069 -0.003902 -0.002847 5 H 0.000024 -0.036931 0.003837 -0.003903 6 C -0.036943 -0.020709 -0.000535 0.000659 7 H 0.003839 -0.000534 0.000024 -0.000035 8 H -0.003903 0.000659 -0.000035 0.000000 9 C -0.030815 0.530725 -0.030816 -0.029049 10 H 0.005341 -0.049818 0.005341 -0.008227 11 C 0.395075 -0.051234 -0.007532 0.005547 12 H -0.045262 0.005547 -0.000222 -0.000179 13 H 0.619792 -0.007532 0.004398 -0.000221 14 C -0.007532 4.982880 0.395080 0.364365 15 H 0.004398 0.395080 0.619735 -0.045243 16 H -0.000221 0.364365 -0.045243 0.624030 Mulliken charges: 1 1 C -0.048286 2 H 0.077646 3 C -0.228752 4 H 0.101393 5 H 0.112706 6 C -0.228735 7 H 0.112695 8 H 0.101384 9 C -0.048327 10 H 0.077640 11 C -0.228752 12 H 0.101374 13 H 0.112681 14 C -0.228747 15 H 0.112700 16 H 0.101381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029360 3 C -0.014653 6 C -0.014657 9 C 0.029313 11 C -0.014697 14 C -0.014667 APT charges: 1 1 C -0.412147 2 H 0.428900 3 C -0.829448 4 H 0.467689 5 H 0.353410 6 C -0.829432 7 H 0.353359 8 H 0.467731 9 C -0.412140 10 H 0.428915 11 C -0.829604 12 H 0.467699 13 H 0.353451 14 C -0.829461 15 H 0.353429 16 H 0.467649 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016753 3 C -0.008349 6 C -0.008342 9 C 0.016775 11 C -0.008454 14 C -0.008383 Electronic spatial extent (au): = 543.8394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5836 YY= -41.7779 ZZ= -36.9358 XY= 0.0008 XZ= 0.0007 YZ= -1.7511 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5155 YY= -3.6788 ZZ= 1.1633 XY= 0.0008 XZ= 0.0007 YZ= -1.7511 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0010 XXY= -0.0012 XXZ= 0.0000 XZZ= -0.0009 YZZ= -0.0002 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.8285 YYYY= -335.7537 ZZZZ= -90.5885 XXXY= 0.0014 XXXZ= 0.0033 YYYX= 0.0050 YYYZ= -11.1699 ZZZX= 0.0007 ZZZY= -1.1386 XXYY= -106.0428 XXZZ= -71.5309 YYZZ= -66.0830 XXYZ= -2.7246 YYXZ= 0.0022 ZZXY= -0.0003 N-N= 2.361552989325D+02 E-N=-1.014544833490D+03 KE= 2.323332731239D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.352 -0.015 174.609 0.005 -19.640 77.470 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 -0.000009584 0.023325641 0.009856450 2 1 -0.000018977 -0.003667436 -0.004721782 3 6 -0.002137683 0.009291171 0.003873589 4 1 0.002794190 0.001121343 0.000307192 5 1 0.000814415 0.000719049 -0.004342811 6 6 0.002162974 0.009265491 0.003955223 7 1 -0.000811070 0.000726215 -0.004348343 8 1 -0.002792194 0.001116445 0.000292782 9 6 -0.000019495 -0.023296320 -0.009851915 10 1 0.000000028 0.003664327 0.004733545 11 6 0.002171232 -0.009306626 -0.003972806 12 1 -0.002784700 -0.001119814 -0.000280885 13 1 -0.000824719 -0.000706362 0.004357752 14 6 -0.002141060 -0.009305290 -0.003888604 15 1 0.000807117 -0.000703539 0.004342012 16 1 0.002789525 -0.001124296 -0.000311398 ------------------------------------------------------------------- Cartesian Forces: Max 0.023325641 RMS 0.006283063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020736026 RMS 0.003894316 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01132 0.00559 0.00594 0.00674 0.01262 Eigenvalues --- 0.02004 0.02244 0.02869 0.04423 0.04609 Eigenvalues --- 0.04626 0.04960 0.05432 0.05453 0.05754 Eigenvalues --- 0.06007 0.06092 0.06515 0.06573 0.07615 Eigenvalues --- 0.08478 0.10680 0.11334 0.11554 0.13442 Eigenvalues --- 0.14794 0.17211 0.18018 0.32645 0.32858 Eigenvalues --- 0.32863 0.32869 0.33244 0.33804 0.33817 Eigenvalues --- 0.33978 0.34256 0.35833 0.36106 0.38622 Eigenvalues --- 0.42659 0.42899 Eigenvectors required to have negative eigenvalues: R6 R9 A26 A9 A14 1 -0.49440 0.49405 0.14070 0.14070 -0.14066 A21 D4 D11 D42 D35 1 -0.14065 -0.12960 -0.12957 -0.12951 -0.12949 RFO step: Lambda0=4.177845535D-09 Lambda=-1.18311660D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.03329200 RMS(Int)= 0.00127105 Iteration 2 RMS(Cart)= 0.00099720 RMS(Int)= 0.00066081 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00066081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04899 0.00203 0.00000 0.00786 0.00786 2.05685 R2 2.68949 0.00144 0.00000 -0.01443 -0.01443 2.67506 R3 2.68941 0.00149 0.00000 -0.01448 -0.01448 2.67493 R4 2.06956 -0.00202 0.00000 -0.00818 -0.00818 2.06138 R5 2.07383 -0.00445 0.00000 -0.01514 -0.01514 2.05869 R6 3.28631 0.02073 0.00000 0.19588 0.19588 3.48219 R7 2.07387 -0.00445 0.00000 -0.01519 -0.01519 2.05868 R8 2.06954 -0.00201 0.00000 -0.00817 -0.00817 2.06138 R9 3.28613 0.02074 0.00000 0.19655 0.19655 3.48268 R10 2.04896 0.00204 0.00000 0.00789 0.00789 2.05685 R11 2.68945 0.00148 0.00000 -0.01451 -0.01451 2.67494 R12 2.68949 0.00146 0.00000 -0.01443 -0.01443 2.67507 R13 2.06952 -0.00200 0.00000 -0.00814 -0.00814 2.06138 R14 2.07391 -0.00446 0.00000 -0.01522 -0.01522 2.05868 R15 2.07383 -0.00444 0.00000 -0.01513 -0.01513 2.05869 R16 2.06956 -0.00201 0.00000 -0.00817 -0.00817 2.06138 A1 2.08039 0.00146 0.00000 -0.01229 -0.01512 2.06527 A2 2.08012 0.00150 0.00000 -0.01203 -0.01487 2.06525 A3 2.08573 -0.00436 0.00000 -0.00695 -0.00806 2.07767 A4 2.03529 -0.00298 0.00000 0.00461 0.00434 2.03963 A5 2.04274 0.00012 0.00000 0.00073 0.00099 2.04372 A6 1.82235 0.00328 0.00000 0.01520 0.01544 1.83779 A7 1.91476 0.00077 0.00000 0.02190 0.02144 1.93620 A8 1.83678 0.00131 0.00000 -0.02005 -0.02012 1.81666 A9 1.77667 -0.00197 0.00000 -0.03250 -0.03266 1.74401 A10 2.04265 0.00012 0.00000 0.00089 0.00115 2.04380 A11 2.03536 -0.00298 0.00000 0.00464 0.00436 2.03972 A12 1.82241 0.00328 0.00000 0.01507 0.01531 1.83772 A13 1.91467 0.00077 0.00000 0.02203 0.02156 1.93623 A14 1.77655 -0.00196 0.00000 -0.03258 -0.03274 1.74381 A15 1.83697 0.00130 0.00000 -0.02026 -0.02033 1.81665 A16 2.08025 0.00148 0.00000 -0.01216 -0.01499 2.06526 A17 2.08024 0.00148 0.00000 -0.01217 -0.01500 2.06524 A18 2.08574 -0.00436 0.00000 -0.00694 -0.00804 2.07769 A19 1.82254 0.00327 0.00000 0.01498 0.01522 1.83776 A20 1.83698 0.00131 0.00000 -0.02026 -0.02032 1.81665 A21 1.77672 -0.00197 0.00000 -0.03270 -0.03287 1.74386 A22 2.03530 -0.00298 0.00000 0.00467 0.00440 2.03970 A23 2.04266 0.00012 0.00000 0.00090 0.00115 2.04381 A24 1.91448 0.00078 0.00000 0.02217 0.02170 1.93618 A25 1.82239 0.00328 0.00000 0.01517 0.01541 1.83780 A26 1.77680 -0.00198 0.00000 -0.03260 -0.03276 1.74404 A27 1.83677 0.00132 0.00000 -0.02005 -0.02012 1.81666 A28 2.04267 0.00013 0.00000 0.00080 0.00106 2.04373 A29 2.03523 -0.00298 0.00000 0.00464 0.00437 2.03960 A30 1.91477 0.00077 0.00000 0.02189 0.02142 1.93620 D1 -0.28157 -0.00321 0.00000 -0.08313 -0.08292 -0.36449 D2 -2.59907 -0.00114 0.00000 -0.12459 -0.12442 -2.72349 D3 1.73631 -0.00092 0.00000 -0.09517 -0.09502 1.64129 D4 -3.13230 0.00193 0.00000 0.03896 0.03893 -3.09337 D5 0.83339 0.00400 0.00000 -0.00250 -0.00257 0.83082 D6 -1.11442 0.00422 0.00000 0.02692 0.02683 -1.08759 D7 2.59905 0.00114 0.00000 0.12475 0.12459 2.72363 D8 0.28171 0.00321 0.00000 0.08287 0.08266 0.36437 D9 -1.73648 0.00094 0.00000 0.09523 0.09509 -1.64139 D10 -0.83337 -0.00401 0.00000 0.00264 0.00270 -0.83067 D11 3.13248 -0.00194 0.00000 -0.03925 -0.03922 3.09326 D12 1.11429 -0.00421 0.00000 -0.02689 -0.02680 1.08749 D13 0.93846 0.00169 0.00000 -0.00740 -0.00685 0.93161 D14 -1.19469 0.00107 0.00000 -0.00030 0.00011 -1.19457 D15 3.09085 0.00055 0.00000 -0.00433 -0.00419 3.08667 D16 3.09091 0.00055 0.00000 -0.00436 -0.00422 3.08669 D17 0.95776 -0.00007 0.00000 0.00274 0.00275 0.96051 D18 -1.03989 -0.00060 0.00000 -0.00129 -0.00155 -1.04144 D19 -1.19469 0.00108 0.00000 -0.00028 0.00014 -1.19455 D20 2.95534 0.00046 0.00000 0.00682 0.00710 2.96245 D21 0.95770 -0.00007 0.00000 0.00279 0.00280 0.96050 D22 -0.93825 -0.00170 0.00000 0.00726 0.00671 -0.93154 D23 -3.09090 -0.00054 0.00000 0.00436 0.00422 -3.08668 D24 1.19493 -0.00108 0.00000 0.00014 -0.00028 1.19465 D25 1.19479 -0.00108 0.00000 0.00023 -0.00019 1.19460 D26 -0.95786 0.00008 0.00000 -0.00267 -0.00268 -0.96054 D27 -2.95522 -0.00046 0.00000 -0.00689 -0.00718 -2.96240 D28 -3.09089 -0.00054 0.00000 0.00435 0.00421 -3.08668 D29 1.03965 0.00061 0.00000 0.00145 0.00171 1.04136 D30 -0.95772 0.00007 0.00000 -0.00277 -0.00278 -0.96050 D31 -1.73655 0.00093 0.00000 0.09524 0.09509 -1.64145 D32 0.28171 0.00320 0.00000 0.08283 0.08262 0.36433 D33 2.59868 0.00115 0.00000 0.12498 0.12481 2.72349 D34 1.11412 -0.00421 0.00000 -0.02679 -0.02670 1.08741 D35 3.13237 -0.00194 0.00000 -0.03920 -0.03917 3.09320 D36 -0.83385 -0.00399 0.00000 0.00295 0.00301 -0.83083 D37 1.73647 -0.00092 0.00000 -0.09524 -0.09510 1.64138 D38 -2.59876 -0.00114 0.00000 -0.12476 -0.12459 -2.72335 D39 -0.28139 -0.00321 0.00000 -0.08321 -0.08300 -0.36439 D40 -1.11419 0.00422 0.00000 0.02679 0.02670 -1.08750 D41 0.83377 0.00399 0.00000 -0.00274 -0.00280 0.83096 D42 -3.13206 0.00193 0.00000 0.03882 0.03879 -3.09326 Item Value Threshold Converged? Maximum Force 0.020736 0.000450 NO RMS Force 0.003894 0.000300 NO Maximum Displacement 0.122315 0.001800 NO RMS Displacement 0.033333 0.001200 NO Predicted change in Energy=-7.233587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000271 1.418073 -0.204253 2 1 0 0.000368 1.925870 -1.166979 3 6 0 -1.219775 0.880605 0.271647 4 1 0 -2.137512 1.289668 -0.153030 5 1 0 -1.315775 0.744899 1.348304 6 6 0 1.220100 0.880308 0.271670 7 1 0 1.316045 0.744412 1.348301 8 1 0 2.138010 1.288991 -0.152990 9 6 0 -0.000249 -1.418109 0.204215 10 1 0 -0.000377 -1.925977 1.166904 11 6 0 1.219791 -0.880744 -0.271626 12 1 0 2.137526 -1.289773 0.153081 13 1 0 1.315889 -0.744930 -1.348256 14 6 0 -1.220104 -0.880174 -0.271661 15 1 0 -1.316091 -0.744470 -1.348320 16 1 0 -2.137973 -1.288906 0.153053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088439 0.000000 3 C 1.415580 2.156612 0.000000 4 H 2.142249 2.450179 1.090837 0.000000 5 H 2.143729 3.074666 1.089414 1.796115 0.000000 6 C 1.415512 2.156538 2.439875 3.409033 2.758285 7 H 2.143712 3.074652 2.758281 3.805043 2.631819 8 H 2.142245 2.450163 3.409078 4.275522 3.805069 9 C 2.865444 3.614190 2.603051 3.468079 2.778156 10 H 3.614241 4.503747 3.188309 4.080434 2.982743 11 C 2.603137 3.188374 3.057610 3.999530 3.419939 12 H 3.468137 4.080485 3.999508 5.002317 4.182551 13 H 2.778160 2.982722 3.419947 4.182599 4.051750 14 C 2.603037 3.188265 1.842696 2.358798 2.296585 15 H 2.778181 2.982728 2.296615 2.498233 3.080585 16 H 3.468067 4.080413 2.358798 2.596677 2.498199 6 7 8 9 10 6 C 0.000000 7 H 1.089408 0.000000 8 H 1.090833 1.796126 0.000000 9 C 2.603175 2.778139 3.468161 0.000000 10 H 3.188455 2.982758 4.080544 1.088439 0.000000 11 C 1.842953 2.296641 2.359015 1.415515 2.156545 12 H 2.359022 2.498257 2.596864 2.142235 2.450147 13 H 2.296679 3.080513 2.498276 2.143724 3.074647 14 C 3.057630 3.419885 3.999537 1.415584 2.156596 15 H 3.420020 4.051750 4.182654 2.143734 3.074641 16 H 3.999526 4.182492 5.002324 2.142236 2.450116 11 12 13 14 15 11 C 0.000000 12 H 1.090834 0.000000 13 H 1.089409 1.796094 0.000000 14 C 2.439895 3.409085 2.758371 0.000000 15 H 2.758358 3.805133 2.631980 1.089414 0.000000 16 H 3.409036 4.275499 3.805128 1.090837 1.796113 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 0.000208 -1.413399 0.234480 2 1 0 0.000273 -1.900529 1.207827 3 6 0 -1.219811 -0.886168 -0.252803 4 1 0 -2.137570 -1.286038 0.180497 5 1 0 -1.315792 -0.773474 -1.332113 6 6 0 1.220064 -0.885963 -0.252798 7 1 0 1.316028 -0.773085 -1.332084 8 1 0 2.137952 -1.285522 0.180503 9 6 0 -0.000200 1.413416 -0.234441 10 1 0 -0.000296 1.900617 -1.207752 11 6 0 1.219814 0.886286 0.252780 12 1 0 2.137570 1.286121 -0.180550 13 1 0 1.315892 0.773483 1.332065 14 6 0 -1.220082 0.885809 0.252793 15 1 0 -1.316088 0.773123 1.332103 16 1 0 -2.137929 1.285414 -0.180563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353775 4.3343756 2.5415257 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3485973616 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006778 0.000006 0.000018 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570106376 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0098 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 0.000003536 0.005286291 0.002173320 2 1 -0.000002639 -0.002463909 -0.001645447 3 6 -0.001453134 0.004779290 0.001507850 4 1 0.000096207 0.000304453 0.000010121 5 1 0.000293761 -0.000671295 -0.000076422 6 6 0.001454946 0.004803043 0.001526521 7 1 -0.000294743 -0.000671046 -0.000075225 8 1 -0.000096802 0.000302827 0.000005994 9 6 -0.000001246 -0.005281299 -0.002169606 10 1 0.000000651 0.002465739 0.001647277 11 6 0.001458991 -0.004813834 -0.001530577 12 1 -0.000096998 -0.000303088 -0.000003995 13 1 -0.000298116 0.000676676 0.000075319 14 6 -0.001453645 -0.004783878 -0.001510408 15 1 0.000293895 0.000675276 0.000076852 16 1 0.000095335 -0.000305247 -0.000011575 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286291 RMS 0.002016080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006092244 RMS 0.001032674 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01131 0.00593 0.00674 0.00753 0.01504 Eigenvalues --- 0.01788 0.02243 0.02869 0.04422 0.04605 Eigenvalues --- 0.04626 0.04976 0.05429 0.05450 0.05752 Eigenvalues --- 0.06004 0.06091 0.06470 0.06570 0.07612 Eigenvalues --- 0.08478 0.10674 0.11260 0.11458 0.13021 Eigenvalues --- 0.14770 0.17205 0.17851 0.32644 0.32861 Eigenvalues --- 0.32865 0.32869 0.33241 0.33804 0.33817 Eigenvalues --- 0.33983 0.34254 0.35830 0.36107 0.38602 Eigenvalues --- 0.42655 0.42780 Eigenvectors required to have negative eigenvalues: R9 R6 A14 A21 A9 1 -0.49464 0.49431 0.13992 0.13991 -0.13985 A26 D11 D4 D35 D42 1 -0.13985 0.13030 0.13028 0.13022 0.13019 RFO step: Lambda0=2.793713050D-08 Lambda=-2.54536812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02579303 RMS(Int)= 0.00090839 Iteration 2 RMS(Cart)= 0.00084249 RMS(Int)= 0.00027489 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00027488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00031 0.00000 0.00285 0.00285 2.05970 R2 2.67506 0.00136 0.00000 -0.01198 -0.01198 2.66308 R3 2.67493 0.00136 0.00000 -0.01153 -0.01153 2.66340 R4 2.06138 0.00003 0.00000 -0.00250 -0.00250 2.05889 R5 2.05869 -0.00002 0.00000 -0.00219 -0.00219 2.05650 R6 3.48219 0.00607 0.00000 0.14406 0.14406 3.62625 R7 2.05868 -0.00002 0.00000 -0.00214 -0.00214 2.05654 R8 2.06138 0.00003 0.00000 -0.00247 -0.00247 2.05890 R9 3.48268 0.00609 0.00000 0.14241 0.14241 3.62509 R10 2.05685 0.00031 0.00000 0.00285 0.00285 2.05970 R11 2.67494 0.00136 0.00000 -0.01154 -0.01154 2.66340 R12 2.67507 0.00136 0.00000 -0.01198 -0.01198 2.66308 R13 2.06138 0.00003 0.00000 -0.00248 -0.00248 2.05890 R14 2.05868 -0.00002 0.00000 -0.00215 -0.00215 2.05654 R15 2.05869 -0.00002 0.00000 -0.00219 -0.00219 2.05650 R16 2.06138 0.00003 0.00000 -0.00250 -0.00250 2.05888 A1 2.06527 -0.00012 0.00000 -0.01336 -0.01371 2.05156 A2 2.06525 -0.00012 0.00000 -0.01336 -0.01371 2.05154 A3 2.07767 -0.00020 0.00000 0.00763 0.00716 2.08483 A4 2.03963 -0.00014 0.00000 0.01675 0.01626 2.05589 A5 2.04372 0.00001 0.00000 0.00964 0.00896 2.05269 A6 1.83779 0.00026 0.00000 -0.01493 -0.01485 1.82294 A7 1.93620 0.00020 0.00000 0.01890 0.01817 1.95438 A8 1.81666 0.00001 0.00000 -0.02078 -0.02068 1.79598 A9 1.74401 -0.00037 0.00000 -0.02623 -0.02620 1.71780 A10 2.04380 0.00001 0.00000 0.00934 0.00868 2.05248 A11 2.03972 -0.00014 0.00000 0.01646 0.01598 2.05570 A12 1.83772 0.00026 0.00000 -0.01468 -0.01460 1.82312 A13 1.93623 0.00020 0.00000 0.01874 0.01804 1.95427 A14 1.74381 -0.00037 0.00000 -0.02566 -0.02564 1.71818 A15 1.81665 0.00001 0.00000 -0.02059 -0.02048 1.79616 A16 2.06526 -0.00012 0.00000 -0.01336 -0.01372 2.05154 A17 2.06524 -0.00012 0.00000 -0.01333 -0.01368 2.05156 A18 2.07769 -0.00020 0.00000 0.00760 0.00713 2.08482 A19 1.83776 0.00026 0.00000 -0.01470 -0.01463 1.82312 A20 1.81665 0.00001 0.00000 -0.02059 -0.02049 1.79616 A21 1.74386 -0.00037 0.00000 -0.02569 -0.02567 1.71819 A22 2.03970 -0.00014 0.00000 0.01648 0.01601 2.05570 A23 2.04381 0.00001 0.00000 0.00932 0.00866 2.05247 A24 1.93618 0.00020 0.00000 0.01879 0.01809 1.95427 A25 1.83780 0.00026 0.00000 -0.01493 -0.01486 1.82294 A26 1.74404 -0.00037 0.00000 -0.02625 -0.02622 1.71782 A27 1.81666 0.00001 0.00000 -0.02078 -0.02068 1.79598 A28 2.04373 0.00001 0.00000 0.00963 0.00895 2.05268 A29 2.03960 -0.00014 0.00000 0.01677 0.01629 2.05588 A30 1.93620 0.00020 0.00000 0.01891 0.01818 1.95438 D1 -0.36449 -0.00089 0.00000 -0.05184 -0.05157 -0.41606 D2 -2.72349 -0.00105 0.00000 -0.11592 -0.11612 -2.83961 D3 1.64129 -0.00077 0.00000 -0.07891 -0.07891 1.56238 D4 -3.09337 0.00030 0.00000 0.00126 0.00146 -3.09190 D5 0.83082 0.00013 0.00000 -0.06283 -0.06309 0.76773 D6 -1.08759 0.00041 0.00000 -0.02582 -0.02588 -1.11347 D7 2.72363 0.00105 0.00000 0.11543 0.11562 2.83926 D8 0.36437 0.00088 0.00000 0.05232 0.05206 0.41643 D9 -1.64139 0.00077 0.00000 0.07913 0.07913 -1.56226 D10 -0.83067 -0.00013 0.00000 0.06234 0.06259 -0.76808 D11 3.09326 -0.00030 0.00000 -0.00078 -0.00097 3.09228 D12 1.08749 -0.00041 0.00000 0.02604 0.02610 1.11360 D13 0.93161 -0.00005 0.00000 0.00717 0.00718 0.93879 D14 -1.19457 0.00001 0.00000 0.01346 0.01343 -1.18114 D15 3.08667 -0.00008 0.00000 0.00888 0.00888 3.09555 D16 3.08669 -0.00008 0.00000 0.00885 0.00886 3.09555 D17 0.96051 -0.00002 0.00000 0.01515 0.01511 0.97562 D18 -1.04144 -0.00011 0.00000 0.01057 0.01056 -1.03088 D19 -1.19455 0.00001 0.00000 0.01344 0.01341 -1.18114 D20 2.96245 0.00006 0.00000 0.01973 0.01966 2.98211 D21 0.96050 -0.00002 0.00000 0.01515 0.01511 0.97561 D22 -0.93154 0.00005 0.00000 -0.00723 -0.00724 -0.93878 D23 -3.08668 0.00008 0.00000 -0.00881 -0.00882 -3.09550 D24 1.19465 -0.00001 0.00000 -0.01353 -0.01351 1.18114 D25 1.19460 -0.00001 0.00000 -0.01348 -0.01346 1.18114 D26 -0.96054 0.00002 0.00000 -0.01507 -0.01503 -0.97557 D27 -2.96240 -0.00006 0.00000 -0.01979 -0.01972 -2.98212 D28 -3.08668 0.00008 0.00000 -0.00881 -0.00881 -3.09549 D29 1.04136 0.00011 0.00000 -0.01039 -0.01038 1.03098 D30 -0.96050 0.00002 0.00000 -0.01511 -0.01508 -0.97557 D31 -1.64145 0.00077 0.00000 0.07922 0.07922 -1.56224 D32 0.36433 0.00088 0.00000 0.05239 0.05212 0.41646 D33 2.72349 0.00105 0.00000 0.11558 0.11577 2.83926 D34 1.08741 -0.00041 0.00000 0.02612 0.02618 1.11359 D35 3.09320 -0.00030 0.00000 -0.00071 -0.00091 3.09229 D36 -0.83083 -0.00013 0.00000 0.06248 0.06274 -0.76810 D37 1.64138 -0.00077 0.00000 -0.07902 -0.07902 1.56236 D38 -2.72335 -0.00105 0.00000 -0.11606 -0.11626 -2.83961 D39 -0.36439 -0.00089 0.00000 -0.05195 -0.05168 -0.41608 D40 -1.08750 0.00041 0.00000 -0.02591 -0.02597 -1.11347 D41 0.83096 0.00013 0.00000 -0.06295 -0.06322 0.76775 D42 -3.09326 0.00030 0.00000 0.00116 0.00136 -3.09190 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.095269 0.001800 NO RMS Displacement 0.025862 0.001200 NO Predicted change in Energy=-1.478414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000245 1.436188 -0.192905 2 1 0 0.000339 1.875542 -1.190378 3 6 0 -1.216935 0.914942 0.289523 4 1 0 -2.140887 1.305011 -0.136156 5 1 0 -1.302733 0.743111 1.360695 6 6 0 1.217318 0.914201 0.289482 7 1 0 1.303019 0.742707 1.360734 8 1 0 2.141365 1.304139 -0.136136 9 6 0 -0.000280 -1.436223 0.192914 10 1 0 -0.000368 -1.875563 1.190393 11 6 0 1.216989 -0.914671 -0.289447 12 1 0 2.140887 -1.304946 0.136185 13 1 0 1.302771 -0.743221 -1.360701 14 6 0 -1.217259 -0.914530 -0.289541 15 1 0 -1.302966 -0.742681 -1.360718 16 1 0 -2.141362 -1.304265 0.136115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089947 0.000000 3 C 1.409242 2.143506 0.000000 4 H 2.145898 2.453924 1.089515 0.000000 5 H 2.142845 3.080320 1.088255 1.805214 0.000000 6 C 1.409409 2.143642 2.434254 3.407557 2.743616 7 H 2.142879 3.080336 2.743598 3.797020 2.605752 8 H 2.145938 2.453960 3.407468 4.282252 3.796981 9 C 2.898207 3.589050 2.649068 3.493544 2.794565 10 H 3.589040 4.442844 3.174669 4.056797 2.929609 11 C 2.648834 3.174461 3.099464 4.028129 3.438053 12 H 3.493488 4.056749 4.028198 5.021915 4.189568 13 H 2.794663 2.929719 3.438264 4.189695 4.050164 14 C 2.649062 3.174673 1.918928 2.408937 2.340590 15 H 2.794569 2.929626 2.340601 2.528776 3.100592 16 H 3.493540 4.056801 2.408937 2.623443 2.528764 6 7 8 9 10 6 C 0.000000 7 H 1.088273 0.000000 8 H 1.089525 1.805173 0.000000 9 C 2.648842 2.794661 3.493493 0.000000 10 H 3.174458 2.929704 4.056747 1.089947 0.000000 11 C 1.918314 2.340384 2.408545 1.409409 2.143641 12 H 2.408545 2.528720 2.623257 2.145937 2.453962 13 H 2.340395 3.100675 2.528731 2.142874 3.080333 14 C 3.099466 3.438262 4.028198 1.409242 2.143505 15 H 3.438059 4.050165 4.189569 2.142840 3.080317 16 H 4.028131 4.189695 5.021915 2.145896 2.453923 11 12 13 14 15 11 C 0.000000 12 H 1.089524 0.000000 13 H 1.088273 1.805170 0.000000 14 C 2.434248 3.407464 2.743589 0.000000 15 H 2.743607 3.796970 2.605737 1.088254 0.000000 16 H 3.407552 4.282248 3.797009 1.089515 1.805213 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 1.427499 -0.000135 0.249285 2 1 0 1.827254 -0.000162 1.263277 3 6 0 0.925333 -1.217179 -0.253306 4 1 0 1.298110 -2.141234 0.187378 5 1 0 0.795771 -1.302924 -1.330413 6 6 0 0.925212 1.217075 -0.253250 7 1 0 0.796034 1.302828 -1.330421 8 1 0 1.298333 2.141018 0.187401 9 6 0 -1.427502 0.000077 -0.249285 10 1 0 -1.827244 0.000110 -1.263283 11 6 0 -0.925027 1.217210 0.253250 12 1 0 -1.298012 2.141210 -0.187395 13 1 0 -0.795850 1.302939 1.330423 14 6 0 -0.925512 -1.217039 0.253306 15 1 0 -0.795977 -1.302798 1.330415 16 1 0 -1.298429 -2.141038 -0.187376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335367 4.1717722 2.4953400 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8426019860 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707168 0.004776 0.004777 -0.707014 Ang= 89.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571667395 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0100 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 0.000003116 0.000012341 -0.001440349 2 1 0.000001169 0.000197435 0.000118876 3 6 -0.001160898 0.001896834 0.001476808 4 1 -0.000075698 0.000050167 -0.000057319 5 1 0.000077335 0.000043634 0.000159693 6 6 0.001155154 0.001815817 0.001453304 7 1 -0.000075018 0.000047937 0.000156099 8 1 0.000075419 0.000048060 -0.000053991 9 6 0.000002953 -0.000010234 0.001441935 10 1 0.000001109 -0.000197793 -0.000119171 11 6 0.001155283 -0.001818202 -0.001454712 12 1 0.000075839 -0.000047969 0.000054414 13 1 -0.000074827 -0.000046957 -0.000155856 14 6 -0.001161749 -0.001898349 -0.001477357 15 1 0.000076964 -0.000042759 -0.000159760 16 1 -0.000076152 -0.000049963 0.000057386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898349 RMS 0.000819039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270588 RMS 0.000443166 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01130 0.00593 0.00673 0.00777 0.01549 Eigenvalues --- 0.01723 0.02240 0.02868 0.04421 0.04600 Eigenvalues --- 0.04623 0.04976 0.05427 0.05446 0.05747 Eigenvalues --- 0.05991 0.06090 0.06463 0.06559 0.07610 Eigenvalues --- 0.08476 0.10660 0.11193 0.11377 0.12896 Eigenvalues --- 0.14738 0.17182 0.17832 0.32642 0.32861 Eigenvalues --- 0.32865 0.32868 0.33236 0.33803 0.33817 Eigenvalues --- 0.33983 0.34252 0.35824 0.36107 0.38579 Eigenvalues --- 0.42651 0.42712 Eigenvectors required to have negative eigenvalues: R6 R9 A26 A9 A14 1 -0.49514 0.49204 0.13935 0.13935 -0.13888 A21 D11 D35 D4 D42 1 -0.13887 -0.13299 -0.13291 -0.13271 -0.13262 RFO step: Lambda0=2.057682594D-07 Lambda=-3.50218120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01041169 RMS(Int)= 0.00012390 Iteration 2 RMS(Cart)= 0.00010256 RMS(Int)= 0.00009402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05970 -0.00003 0.00000 0.00021 0.00021 2.05991 R2 2.66308 0.00127 0.00000 -0.00329 -0.00329 2.65979 R3 2.66340 0.00126 0.00000 -0.00451 -0.00451 2.65888 R4 2.05889 0.00010 0.00000 -0.00095 -0.00095 2.05793 R5 2.05650 0.00015 0.00000 -0.00097 -0.00097 2.05553 R6 3.62625 0.00227 0.00000 0.06999 0.06999 3.69624 R7 2.05654 0.00014 0.00000 -0.00111 -0.00111 2.05543 R8 2.05890 0.00010 0.00000 -0.00102 -0.00102 2.05788 R9 3.62509 0.00220 0.00000 0.07452 0.07452 3.69961 R10 2.05970 -0.00003 0.00000 0.00021 0.00021 2.05991 R11 2.66340 0.00126 0.00000 -0.00451 -0.00451 2.65888 R12 2.66308 0.00127 0.00000 -0.00330 -0.00330 2.65979 R13 2.05890 0.00010 0.00000 -0.00102 -0.00102 2.05788 R14 2.05654 0.00014 0.00000 -0.00111 -0.00111 2.05543 R15 2.05650 0.00015 0.00000 -0.00097 -0.00097 2.05553 R16 2.05888 0.00010 0.00000 -0.00095 -0.00095 2.05793 A1 2.05156 -0.00002 0.00000 0.00076 0.00081 2.05237 A2 2.05154 -0.00002 0.00000 0.00084 0.00090 2.05244 A3 2.08483 0.00015 0.00000 0.00542 0.00516 2.08999 A4 2.05589 0.00004 0.00000 0.00814 0.00803 2.06392 A5 2.05269 -0.00005 0.00000 0.00428 0.00402 2.05670 A6 1.82294 -0.00016 0.00000 -0.01272 -0.01270 1.81023 A7 1.95438 0.00001 0.00000 0.00917 0.00902 1.96339 A8 1.79598 0.00000 0.00000 -0.00832 -0.00830 1.78768 A9 1.71780 0.00017 0.00000 -0.01058 -0.01057 1.70724 A10 2.05248 -0.00005 0.00000 0.00508 0.00479 2.05727 A11 2.05570 0.00004 0.00000 0.00884 0.00871 2.06441 A12 1.82312 -0.00015 0.00000 -0.01344 -0.01342 1.80970 A13 1.95427 0.00001 0.00000 0.00958 0.00939 1.96366 A14 1.71818 0.00017 0.00000 -0.01205 -0.01203 1.70615 A15 1.79616 -0.00001 0.00000 -0.00896 -0.00893 1.78724 A16 2.05154 -0.00002 0.00000 0.00084 0.00090 2.05244 A17 2.05156 -0.00002 0.00000 0.00076 0.00082 2.05238 A18 2.08482 0.00015 0.00000 0.00542 0.00516 2.08998 A19 1.82312 -0.00015 0.00000 -0.01345 -0.01343 1.80969 A20 1.79616 -0.00001 0.00000 -0.00896 -0.00893 1.78724 A21 1.71819 0.00017 0.00000 -0.01206 -0.01204 1.70615 A22 2.05570 0.00004 0.00000 0.00885 0.00871 2.06441 A23 2.05247 -0.00005 0.00000 0.00509 0.00479 2.05727 A24 1.95427 0.00001 0.00000 0.00959 0.00940 1.96367 A25 1.82294 -0.00016 0.00000 -0.01272 -0.01271 1.81023 A26 1.71782 0.00017 0.00000 -0.01060 -0.01058 1.70724 A27 1.79598 0.00000 0.00000 -0.00832 -0.00830 1.78768 A28 2.05268 -0.00005 0.00000 0.00428 0.00402 2.05670 A29 2.05588 0.00004 0.00000 0.00815 0.00804 2.06392 A30 1.95438 0.00001 0.00000 0.00918 0.00902 1.96339 D1 -0.41606 0.00011 0.00000 0.00735 0.00741 -0.40864 D2 -2.83961 0.00010 0.00000 -0.02651 -0.02657 -2.86619 D3 1.56238 0.00002 0.00000 -0.00754 -0.00755 1.55483 D4 -3.09190 -0.00014 0.00000 -0.00891 -0.00888 -3.10078 D5 0.76773 -0.00015 0.00000 -0.04278 -0.04286 0.72487 D6 -1.11347 -0.00023 0.00000 -0.02380 -0.02384 -1.13731 D7 2.83926 -0.00010 0.00000 0.02794 0.02801 2.86726 D8 0.41643 -0.00010 0.00000 -0.00873 -0.00880 0.40763 D9 -1.56226 -0.00001 0.00000 0.00708 0.00709 -1.55516 D10 -0.76808 0.00014 0.00000 0.04418 0.04427 -0.72381 D11 3.09228 0.00014 0.00000 0.00751 0.00746 3.09974 D12 1.11360 0.00023 0.00000 0.02333 0.02336 1.13695 D13 0.93879 -0.00001 0.00000 0.00702 0.00692 0.94571 D14 -1.18114 0.00003 0.00000 0.01075 0.01067 -1.17047 D15 3.09555 -0.00004 0.00000 0.00667 0.00664 3.10219 D16 3.09555 -0.00004 0.00000 0.00666 0.00663 3.10218 D17 0.97562 0.00001 0.00000 0.01040 0.01038 0.98600 D18 -1.03088 -0.00006 0.00000 0.00632 0.00635 -1.02453 D19 -1.18114 0.00003 0.00000 0.01075 0.01067 -1.17047 D20 2.98211 0.00007 0.00000 0.01448 0.01442 2.99653 D21 0.97561 0.00001 0.00000 0.01040 0.01039 0.98600 D22 -0.93878 0.00001 0.00000 -0.00710 -0.00701 -0.94579 D23 -3.09550 0.00003 0.00000 -0.00692 -0.00689 -3.10239 D24 1.18114 -0.00003 0.00000 -0.01079 -0.01071 1.17043 D25 1.18114 -0.00003 0.00000 -0.01078 -0.01071 1.17043 D26 -0.97557 -0.00001 0.00000 -0.01060 -0.01059 -0.98616 D27 -2.98212 -0.00007 0.00000 -0.01447 -0.01441 -2.99653 D28 -3.09549 0.00003 0.00000 -0.00692 -0.00689 -3.10239 D29 1.03098 0.00006 0.00000 -0.00674 -0.00677 1.02420 D30 -0.97557 -0.00001 0.00000 -0.01061 -0.01059 -0.98617 D31 -1.56224 -0.00001 0.00000 0.00708 0.00709 -1.55515 D32 0.41646 -0.00010 0.00000 -0.00874 -0.00882 0.40764 D33 2.83926 -0.00010 0.00000 0.02795 0.02802 2.86728 D34 1.11359 0.00023 0.00000 0.02334 0.02337 1.13697 D35 3.09229 0.00014 0.00000 0.00752 0.00747 3.09976 D36 -0.76810 0.00014 0.00000 0.04421 0.04431 -0.72379 D37 1.56236 0.00002 0.00000 -0.00754 -0.00755 1.55481 D38 -2.83961 0.00010 0.00000 -0.02653 -0.02659 -2.86620 D39 -0.41608 0.00011 0.00000 0.00735 0.00741 -0.40866 D40 -1.11347 -0.00023 0.00000 -0.02382 -0.02386 -1.13733 D41 0.76775 -0.00015 0.00000 -0.04281 -0.04290 0.72485 D42 -3.09190 -0.00014 0.00000 -0.00893 -0.00890 -3.10080 Item Value Threshold Converged? Maximum Force 0.002271 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.034505 0.001800 NO RMS Displacement 0.010424 0.001200 NO Predicted change in Energy=-1.799171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000356 1.438909 -0.195087 2 1 0 0.000442 1.868115 -1.197091 3 6 0 -1.217050 0.932029 0.296897 4 1 0 -2.143958 1.313734 -0.128647 5 1 0 -1.295195 0.746716 1.365884 6 6 0 1.217289 0.932453 0.297136 7 1 0 1.295354 0.746017 1.365879 8 1 0 2.144498 1.313304 -0.128450 9 6 0 -0.000169 -1.438940 0.195105 10 1 0 -0.000259 -1.868132 1.197115 11 6 0 1.216955 -0.932930 -0.297103 12 1 0 2.144020 -1.314117 0.128494 13 1 0 1.295094 -0.746525 -1.365846 14 6 0 -1.217377 -0.931621 -0.296916 15 1 0 -1.295419 -0.746280 -1.365906 16 1 0 -2.144438 -1.312991 0.128596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090059 0.000000 3 C 1.407499 2.142555 0.000000 4 H 2.148992 2.459138 1.089011 0.000000 5 H 2.143413 3.083027 1.087741 1.809843 0.000000 6 C 1.407021 2.142171 2.434339 3.409494 2.736658 7 H 2.143300 3.082972 2.736694 3.792726 2.590549 8 H 2.148851 2.459021 3.409735 4.288456 3.792828 9 C 2.904181 3.588150 2.666956 3.503978 2.797303 10 H 3.588140 4.437540 3.183060 4.059231 2.922802 11 C 2.667610 3.183667 3.123346 4.046185 3.449295 12 H 3.504163 4.059398 4.046026 5.035721 4.195995 13 H 2.796988 2.922489 3.448641 4.195522 4.049903 14 C 2.666957 3.183068 1.955967 2.434849 2.363847 15 H 2.797303 2.922810 2.363848 2.548429 3.113152 16 H 3.503978 4.059235 2.434849 2.639291 2.548428 6 7 8 9 10 6 C 0.000000 7 H 1.087688 0.000000 8 H 1.088984 1.809939 0.000000 9 C 2.667605 2.796985 3.504159 0.000000 10 H 3.183655 2.922476 4.059389 1.090059 0.000000 11 C 1.957747 2.364428 2.436052 1.407020 2.142172 12 H 2.436052 2.548629 2.639956 2.148852 2.459028 13 H 2.364430 3.112877 2.548633 2.143295 3.082971 14 C 3.123342 3.448648 4.046019 1.407498 2.142558 15 H 3.449283 4.049901 4.195976 2.143409 3.083028 16 H 4.046187 4.195539 5.035719 2.148994 2.459149 11 12 13 14 15 11 C 0.000000 12 H 1.088984 0.000000 13 H 1.087688 1.809942 0.000000 14 C 2.434332 3.409731 2.736674 0.000000 15 H 2.736640 3.792810 2.590513 1.087741 0.000000 16 H 3.409490 4.288458 3.792706 1.089011 1.809842 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 1.428680 0.000145 0.259697 2 1 0 1.812325 0.000156 1.280013 3 6 0 0.944298 -1.217183 -0.254639 4 1 0 1.306319 -2.144151 0.187646 5 1 0 0.807303 -1.295289 -1.330889 6 6 0 0.945078 1.217156 -0.254813 7 1 0 0.806973 1.295260 -1.330866 8 1 0 1.306508 2.144305 0.187511 9 6 0 -1.428677 0.000035 -0.259705 10 1 0 -1.812308 0.000019 -1.280027 11 6 0 -0.945174 1.217081 0.254815 12 1 0 -1.306676 2.144206 -0.187499 13 1 0 -0.807078 1.295180 1.330870 14 6 0 -0.944205 -1.217251 0.254641 15 1 0 -0.807205 -1.295333 1.330892 16 1 0 -1.306156 -2.144252 -0.187632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240524 4.0998118 2.4727486 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0660361037 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.07D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002781 -0.000057 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571892111 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0100 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 -0.000010458 -0.000109482 -0.000525992 2 1 -0.000002632 0.000476656 0.000324545 3 6 -0.000174610 0.000582701 0.000269670 4 1 -0.000013828 0.000061467 -0.000049522 5 1 -0.000087763 0.000253433 0.000153373 6 6 0.000192923 0.000829346 0.000343961 7 1 0.000080712 0.000242014 0.000166410 8 1 0.000016297 0.000062230 -0.000061906 9 6 -0.000010025 0.000109296 0.000525331 10 1 -0.000003033 -0.000477016 -0.000324712 11 6 0.000192257 -0.000829028 -0.000343576 12 1 0.000016373 -0.000062020 0.000061923 13 1 0.000081162 -0.000242180 -0.000166433 14 6 -0.000175584 -0.000582599 -0.000269593 15 1 -0.000087975 -0.000253575 -0.000153303 16 1 -0.000013815 -0.000061242 0.000049826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829346 RMS 0.000296476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344684 RMS 0.000220706 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01136 0.00593 0.00674 0.00798 0.01367 Eigenvalues --- 0.01782 0.02240 0.02868 0.04419 0.04598 Eigenvalues --- 0.04621 0.04968 0.05423 0.05444 0.05741 Eigenvalues --- 0.05980 0.06088 0.06452 0.06550 0.07609 Eigenvalues --- 0.08473 0.10650 0.11217 0.11411 0.12649 Eigenvalues --- 0.14731 0.17161 0.17794 0.32641 0.32860 Eigenvalues --- 0.32863 0.32868 0.33234 0.33803 0.33817 Eigenvalues --- 0.33982 0.34250 0.35821 0.36103 0.38569 Eigenvalues --- 0.42646 0.42652 Eigenvectors required to have negative eigenvalues: R9 R6 A14 A21 D10 1 0.50815 -0.47741 -0.14126 -0.14125 0.13748 D36 D33 D7 A26 A9 1 0.13748 0.13634 0.13634 0.13623 0.13623 RFO step: Lambda0=1.966658386D-06 Lambda=-8.35622047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00556427 RMS(Int)= 0.00003181 Iteration 2 RMS(Cart)= 0.00002670 RMS(Int)= 0.00002325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 -0.00011 0.00000 -0.00030 -0.00030 2.05962 R2 2.65979 0.00034 0.00000 -0.00464 -0.00464 2.65514 R3 2.65888 0.00035 0.00000 -0.00081 -0.00081 2.65808 R4 2.05793 0.00005 0.00000 -0.00051 -0.00051 2.05742 R5 2.05553 0.00011 0.00000 -0.00048 -0.00048 2.05505 R6 3.69624 0.00113 0.00000 0.04553 0.04553 3.74177 R7 2.05543 0.00013 0.00000 -0.00005 -0.00005 2.05538 R8 2.05788 0.00006 0.00000 -0.00030 -0.00030 2.05759 R9 3.69961 0.00134 0.00000 0.03130 0.03131 3.73091 R10 2.05991 -0.00011 0.00000 -0.00030 -0.00030 2.05962 R11 2.65888 0.00035 0.00000 -0.00081 -0.00081 2.65808 R12 2.65979 0.00034 0.00000 -0.00464 -0.00464 2.65515 R13 2.05788 0.00006 0.00000 -0.00029 -0.00029 2.05759 R14 2.05543 0.00013 0.00000 -0.00005 -0.00005 2.05538 R15 2.05553 0.00011 0.00000 -0.00048 -0.00048 2.05505 R16 2.05793 0.00005 0.00000 -0.00051 -0.00051 2.05742 A1 2.05237 0.00003 0.00000 0.00135 0.00131 2.05368 A2 2.05244 0.00004 0.00000 0.00108 0.00104 2.05348 A3 2.08999 -0.00003 0.00000 0.00410 0.00405 2.09404 A4 2.06392 -0.00006 0.00000 0.00417 0.00412 2.06804 A5 2.05670 -0.00004 0.00000 0.00397 0.00389 2.06060 A6 1.81023 0.00004 0.00000 -0.00628 -0.00627 1.80396 A7 1.96339 -0.00003 0.00000 0.00426 0.00420 1.96759 A8 1.78768 0.00006 0.00000 -0.00446 -0.00445 1.78323 A9 1.70724 0.00009 0.00000 -0.00842 -0.00841 1.69883 A10 2.05727 -0.00003 0.00000 0.00157 0.00155 2.05882 A11 2.06441 -0.00005 0.00000 0.00207 0.00205 2.06646 A12 1.80970 0.00000 0.00000 -0.00401 -0.00399 1.80571 A13 1.96366 -0.00003 0.00000 0.00312 0.00311 1.96677 A14 1.70615 0.00009 0.00000 -0.00379 -0.00380 1.70235 A15 1.78724 0.00009 0.00000 -0.00259 -0.00260 1.78464 A16 2.05244 0.00004 0.00000 0.00108 0.00104 2.05348 A17 2.05238 0.00003 0.00000 0.00135 0.00131 2.05368 A18 2.08998 -0.00003 0.00000 0.00411 0.00405 2.09403 A19 1.80969 0.00000 0.00000 -0.00401 -0.00399 1.80571 A20 1.78724 0.00009 0.00000 -0.00259 -0.00260 1.78464 A21 1.70615 0.00009 0.00000 -0.00380 -0.00380 1.70235 A22 2.06441 -0.00005 0.00000 0.00207 0.00205 2.06646 A23 2.05727 -0.00003 0.00000 0.00158 0.00155 2.05882 A24 1.96367 -0.00003 0.00000 0.00312 0.00310 1.96677 A25 1.81023 0.00004 0.00000 -0.00628 -0.00627 1.80396 A26 1.70724 0.00009 0.00000 -0.00842 -0.00841 1.69883 A27 1.78768 0.00006 0.00000 -0.00446 -0.00445 1.78323 A28 2.05670 -0.00004 0.00000 0.00397 0.00389 2.06059 A29 2.06392 -0.00006 0.00000 0.00417 0.00412 2.06804 A30 1.96339 -0.00003 0.00000 0.00426 0.00420 1.96759 D1 -0.40864 0.00008 0.00000 0.01625 0.01628 -0.39237 D2 -2.86619 0.00028 0.00000 -0.00394 -0.00396 -2.87014 D3 1.55483 0.00016 0.00000 0.00848 0.00849 1.56331 D4 -3.10078 -0.00006 0.00000 0.00036 0.00037 -3.10041 D5 0.72487 0.00014 0.00000 -0.01983 -0.01986 0.70500 D6 -1.13731 0.00002 0.00000 -0.00741 -0.00742 -1.14473 D7 2.86726 -0.00027 0.00000 -0.00062 -0.00062 2.86664 D8 0.40763 -0.00009 0.00000 -0.01197 -0.01198 0.39565 D9 -1.55516 -0.00017 0.00000 -0.00704 -0.00704 -1.56220 D10 -0.72381 -0.00014 0.00000 0.01534 0.01535 -0.70845 D11 3.09974 0.00004 0.00000 0.00399 0.00400 3.10374 D12 1.13695 -0.00004 0.00000 0.00892 0.00893 1.14589 D13 0.94571 0.00001 0.00000 0.00041 0.00042 0.94613 D14 -1.17047 0.00000 0.00000 0.00119 0.00118 -1.16929 D15 3.10219 -0.00001 0.00000 0.00042 0.00043 3.10261 D16 3.10218 -0.00001 0.00000 0.00042 0.00043 3.10261 D17 0.98600 -0.00002 0.00000 0.00120 0.00119 0.98719 D18 -1.02453 -0.00003 0.00000 0.00043 0.00044 -1.02409 D19 -1.17047 0.00000 0.00000 0.00119 0.00119 -1.16929 D20 2.99653 0.00000 0.00000 0.00197 0.00195 2.99848 D21 0.98600 -0.00002 0.00000 0.00120 0.00119 0.98719 D22 -0.94579 -0.00001 0.00000 -0.00009 -0.00008 -0.94588 D23 -3.10239 0.00002 0.00000 0.00045 0.00045 -3.10194 D24 1.17043 -0.00001 0.00000 -0.00101 -0.00101 1.16942 D25 1.17043 -0.00001 0.00000 -0.00102 -0.00101 1.16942 D26 -0.98616 0.00002 0.00000 -0.00048 -0.00048 -0.98664 D27 -2.99653 -0.00001 0.00000 -0.00195 -0.00194 -2.99847 D28 -3.10239 0.00002 0.00000 0.00045 0.00045 -3.10194 D29 1.02420 0.00004 0.00000 0.00099 0.00098 1.02519 D30 -0.98617 0.00002 0.00000 -0.00048 -0.00048 -0.98664 D31 -1.55515 -0.00017 0.00000 -0.00704 -0.00704 -1.56219 D32 0.40764 -0.00009 0.00000 -0.01198 -0.01198 0.39566 D33 2.86728 -0.00027 0.00000 -0.00062 -0.00062 2.86666 D34 1.13697 -0.00004 0.00000 0.00891 0.00892 1.14589 D35 3.09976 0.00004 0.00000 0.00398 0.00398 3.10374 D36 -0.72379 -0.00014 0.00000 0.01533 0.01534 -0.70845 D37 1.55481 0.00016 0.00000 0.00848 0.00849 1.56330 D38 -2.86620 0.00028 0.00000 -0.00394 -0.00396 -2.87016 D39 -0.40866 0.00008 0.00000 0.01625 0.01628 -0.39239 D40 -1.13733 0.00002 0.00000 -0.00740 -0.00741 -1.14473 D41 0.72485 0.00014 0.00000 -0.01982 -0.01985 0.70499 D42 -3.10080 -0.00006 0.00000 0.00037 0.00038 -3.10042 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.022257 0.001800 NO RMS Displacement 0.005574 0.001200 NO Predicted change in Energy=-4.104869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000009 1.441507 -0.195758 2 1 0 0.000091 1.874421 -1.195993 3 6 0 -1.216993 0.943807 0.299609 4 1 0 -2.144687 1.320569 -0.127931 5 1 0 -1.294156 0.750581 1.367007 6 6 0 1.217700 0.940565 0.298960 7 1 0 1.294752 0.750829 1.367169 8 1 0 2.145046 1.318645 -0.128393 9 6 0 -0.000536 -1.441539 0.195768 10 1 0 -0.000612 -1.874442 1.196008 11 6 0 1.217365 -0.941042 -0.298928 12 1 0 2.144566 -1.319457 0.128444 13 1 0 1.294505 -0.751335 -1.367136 14 6 0 -1.217328 -0.943399 -0.299628 15 1 0 -1.294393 -0.750143 -1.367028 16 1 0 -2.145169 -1.319825 0.127888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089902 0.000000 3 C 1.405042 2.141066 0.000000 4 H 2.149155 2.459183 1.088740 0.000000 5 H 2.143463 3.083353 1.087488 1.811941 0.000000 6 C 1.406593 2.142322 2.434695 3.410613 2.736100 7 H 2.143871 3.083570 2.736017 3.793371 2.588909 8 H 2.149627 2.459571 3.409838 4.289733 3.793025 9 C 2.909510 3.596192 2.679633 3.511611 2.801901 10 H 3.596183 4.446982 3.197756 4.069148 2.931423 11 C 2.677533 3.195828 3.136400 4.055554 3.456106 12 H 3.511016 4.068632 4.056075 5.043130 4.200465 13 H 2.802936 2.932472 3.458203 4.201959 4.053697 14 C 2.679632 3.197763 1.980059 2.452555 2.377634 15 H 2.801899 2.931430 2.377633 2.558556 3.118833 16 H 3.511611 4.069153 2.452556 2.652758 2.558558 6 7 8 9 10 6 C 0.000000 7 H 1.087661 0.000000 8 H 1.088828 1.811662 0.000000 9 C 2.677530 2.802933 3.511014 0.000000 10 H 3.195816 2.932459 4.068623 1.089902 0.000000 11 C 1.974314 2.375773 2.448645 1.406593 2.142321 12 H 2.448644 2.557872 2.650575 2.149628 2.459572 13 H 2.375773 3.119762 2.557874 2.143871 3.083570 14 C 3.136397 3.458203 4.056072 1.405042 2.141066 15 H 3.456099 4.053693 4.200458 2.143462 3.083354 16 H 4.055553 4.201962 5.043129 2.149157 2.459188 11 12 13 14 15 11 C 0.000000 12 H 1.088828 0.000000 13 H 1.087661 1.811663 0.000000 14 C 2.434694 3.409838 2.736013 0.000000 15 H 2.736094 3.793019 2.588899 1.087488 0.000000 16 H 3.410613 4.289735 3.793367 1.088740 1.811941 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 1.430766 -0.000263 0.263101 2 1 0 1.816331 -0.000243 1.282525 3 6 0 0.956637 -1.217163 -0.255069 4 1 0 1.312803 -2.144921 0.189640 5 1 0 0.813631 -1.294284 -1.330351 6 6 0 0.953749 1.217530 -0.254526 7 1 0 0.814294 1.294625 -1.330452 8 1 0 1.311532 2.144812 0.190093 9 6 0 -1.430765 -0.000331 -0.263103 10 1 0 -1.816318 -0.000328 -1.282532 11 6 0 -0.953810 1.217485 0.254528 12 1 0 -1.311635 2.144751 -0.190091 13 1 0 -0.814358 1.294583 1.330453 14 6 0 -0.956578 -1.217207 0.255070 15 1 0 -0.813569 -1.294316 1.330352 16 1 0 -1.312702 -2.144984 -0.189634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5208400 4.0572975 2.4576076 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6149644844 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.07D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001057 0.000007 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571949614 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0101 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 0.000042038 0.000117850 -0.000228616 2 1 0.000010452 0.000300650 0.000158639 3 6 -0.000174468 0.000497700 0.000226576 4 1 0.000001481 0.000069947 -0.000054420 5 1 -0.000079525 0.000169515 0.000085887 6 6 0.000109697 -0.000306416 -0.000025653 7 1 0.000101564 0.000209708 0.000041166 8 1 -0.000010911 0.000065943 -0.000011464 9 6 0.000042128 -0.000117613 0.000228415 10 1 0.000010159 -0.000301103 -0.000158780 11 6 0.000109358 0.000306924 0.000025965 12 1 -0.000010943 -0.000065931 0.000011397 13 1 0.000101616 -0.000209987 -0.000041197 14 6 -0.000174456 -0.000497707 -0.000226569 15 1 -0.000079682 -0.000169690 -0.000085937 16 1 0.000001491 -0.000069792 0.000054591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497707 RMS 0.000174505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917233 RMS 0.000134766 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01382 0.00593 0.00674 0.00982 0.01203 Eigenvalues --- 0.01680 0.02241 0.02867 0.04418 0.04597 Eigenvalues --- 0.04620 0.04968 0.05417 0.05442 0.05739 Eigenvalues --- 0.05974 0.06087 0.06440 0.06544 0.07608 Eigenvalues --- 0.08471 0.10644 0.11238 0.11440 0.12269 Eigenvalues --- 0.14729 0.17148 0.17732 0.32640 0.32859 Eigenvalues --- 0.32862 0.32868 0.33229 0.33803 0.33817 Eigenvalues --- 0.33981 0.34247 0.35819 0.36097 0.38563 Eigenvalues --- 0.42515 0.42653 Eigenvectors required to have negative eigenvalues: R6 R9 D41 D5 D1 1 0.57995 -0.39943 -0.16679 -0.16679 0.15873 D39 A26 A9 D11 D35 1 0.15868 -0.14940 -0.14940 0.13526 0.13518 RFO step: Lambda0=1.599910796D-05 Lambda=-1.76359941D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328879 RMS(Int)= 0.00001471 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05962 -0.00003 0.00000 -0.00010 -0.00010 2.05952 R2 2.65514 0.00030 0.00000 0.00458 0.00459 2.65973 R3 2.65808 0.00026 0.00000 -0.00472 -0.00472 2.65335 R4 2.05742 0.00004 0.00000 0.00028 0.00028 2.05770 R5 2.05505 0.00006 0.00000 0.00049 0.00049 2.05554 R6 3.74177 0.00092 0.00000 -0.00893 -0.00893 3.73283 R7 2.05538 0.00001 0.00000 -0.00056 -0.00056 2.05482 R8 2.05759 0.00002 0.00000 -0.00026 -0.00026 2.05733 R9 3.73091 0.00021 0.00000 0.02524 0.02524 3.75615 R10 2.05962 -0.00003 0.00000 -0.00010 -0.00010 2.05952 R11 2.65808 0.00026 0.00000 -0.00472 -0.00472 2.65335 R12 2.65515 0.00030 0.00000 0.00458 0.00459 2.65973 R13 2.05759 0.00002 0.00000 -0.00026 -0.00026 2.05733 R14 2.05538 0.00001 0.00000 -0.00056 -0.00056 2.05482 R15 2.05505 0.00006 0.00000 0.00049 0.00049 2.05554 R16 2.05742 0.00004 0.00000 0.00028 0.00028 2.05770 A1 2.05368 0.00004 0.00000 0.00004 0.00003 2.05372 A2 2.05348 0.00001 0.00000 0.00068 0.00067 2.05415 A3 2.09404 -0.00003 0.00000 0.00164 0.00164 2.09567 A4 2.06804 -0.00005 0.00000 -0.00289 -0.00290 2.06514 A5 2.06060 -0.00001 0.00000 -0.00192 -0.00193 2.05866 A6 1.80396 -0.00004 0.00000 0.00237 0.00237 1.80633 A7 1.96759 -0.00002 0.00000 -0.00096 -0.00098 1.96662 A8 1.78323 0.00011 0.00000 0.00234 0.00235 1.78558 A9 1.69883 0.00005 0.00000 0.00458 0.00458 1.70341 A10 2.05882 -0.00003 0.00000 0.00372 0.00369 2.06251 A11 2.06646 -0.00007 0.00000 0.00217 0.00215 2.06861 A12 1.80571 0.00011 0.00000 -0.00313 -0.00313 1.80258 A13 1.96677 -0.00003 0.00000 0.00165 0.00162 1.96839 A14 1.70235 0.00005 0.00000 -0.00660 -0.00659 1.69576 A15 1.78464 0.00003 0.00000 -0.00222 -0.00222 1.78242 A16 2.05348 0.00001 0.00000 0.00068 0.00068 2.05415 A17 2.05368 0.00004 0.00000 0.00004 0.00003 2.05372 A18 2.09403 -0.00003 0.00000 0.00164 0.00164 2.09567 A19 1.80571 0.00011 0.00000 -0.00312 -0.00312 1.80259 A20 1.78464 0.00003 0.00000 -0.00222 -0.00222 1.78242 A21 1.70235 0.00005 0.00000 -0.00660 -0.00659 1.69576 A22 2.06646 -0.00007 0.00000 0.00217 0.00215 2.06861 A23 2.05882 -0.00003 0.00000 0.00372 0.00369 2.06251 A24 1.96677 -0.00003 0.00000 0.00165 0.00162 1.96839 A25 1.80396 -0.00004 0.00000 0.00236 0.00237 1.80633 A26 1.69883 0.00005 0.00000 0.00458 0.00458 1.70341 A27 1.78323 0.00011 0.00000 0.00234 0.00235 1.78558 A28 2.06059 -0.00001 0.00000 -0.00191 -0.00193 2.05867 A29 2.06804 -0.00005 0.00000 -0.00289 -0.00290 2.06514 A30 1.96759 -0.00002 0.00000 -0.00096 -0.00098 1.96662 D1 -0.39237 0.00004 0.00000 0.00122 0.00123 -0.39114 D2 -2.87014 0.00017 0.00000 0.01057 0.01056 -2.85958 D3 1.56331 0.00013 0.00000 0.00435 0.00435 1.56767 D4 -3.10041 0.00000 0.00000 -0.00484 -0.00483 -3.10524 D5 0.70500 0.00012 0.00000 0.00450 0.00450 0.70950 D6 -1.14473 0.00009 0.00000 -0.00171 -0.00171 -1.14644 D7 2.86664 -0.00020 0.00000 0.00056 0.00058 2.86722 D8 0.39565 0.00000 0.00000 -0.01165 -0.01166 0.38399 D9 -1.56220 -0.00008 0.00000 -0.00781 -0.00781 -1.57002 D10 -0.70845 -0.00015 0.00000 0.00647 0.00649 -0.70197 D11 3.10374 0.00005 0.00000 -0.00574 -0.00575 3.09799 D12 1.14589 -0.00003 0.00000 -0.00190 -0.00190 1.14398 D13 0.94613 0.00000 0.00000 -0.00194 -0.00194 0.94420 D14 -1.16929 0.00000 0.00000 -0.00222 -0.00222 -1.17151 D15 3.10261 -0.00002 0.00000 -0.00316 -0.00316 3.09946 D16 3.10261 -0.00002 0.00000 -0.00316 -0.00315 3.09946 D17 0.98719 -0.00002 0.00000 -0.00344 -0.00344 0.98376 D18 -1.02409 -0.00004 0.00000 -0.00437 -0.00437 -1.02846 D19 -1.16929 0.00000 0.00000 -0.00222 -0.00222 -1.17151 D20 2.99848 -0.00001 0.00000 -0.00250 -0.00250 2.99598 D21 0.98719 -0.00002 0.00000 -0.00344 -0.00344 0.98376 D22 -0.94588 -0.00001 0.00000 0.00106 0.00105 -0.94483 D23 -3.10194 0.00001 0.00000 0.00092 0.00092 -3.10102 D24 1.16942 0.00001 0.00000 0.00173 0.00173 1.17115 D25 1.16942 0.00001 0.00000 0.00173 0.00173 1.17115 D26 -0.98664 0.00003 0.00000 0.00159 0.00160 -0.98504 D27 -2.99847 0.00004 0.00000 0.00241 0.00241 -2.99606 D28 -3.10194 0.00001 0.00000 0.00092 0.00092 -3.10102 D29 1.02519 0.00002 0.00000 0.00078 0.00078 1.02597 D30 -0.98664 0.00003 0.00000 0.00159 0.00160 -0.98504 D31 -1.56219 -0.00008 0.00000 -0.00782 -0.00782 -1.57001 D32 0.39566 0.00000 0.00000 -0.01165 -0.01166 0.38400 D33 2.86666 -0.00020 0.00000 0.00055 0.00056 2.86722 D34 1.14589 -0.00003 0.00000 -0.00191 -0.00191 1.14399 D35 3.10374 0.00005 0.00000 -0.00574 -0.00574 3.09800 D36 -0.70845 -0.00015 0.00000 0.00647 0.00648 -0.70196 D37 1.56330 0.00013 0.00000 0.00436 0.00437 1.56767 D38 -2.87016 0.00017 0.00000 0.01058 0.01058 -2.85958 D39 -0.39239 0.00004 0.00000 0.00124 0.00125 -0.39114 D40 -1.14473 0.00009 0.00000 -0.00171 -0.00170 -1.14644 D41 0.70499 0.00012 0.00000 0.00451 0.00450 0.70950 D42 -3.10042 0.00000 0.00000 -0.00483 -0.00482 -3.10524 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.012662 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-8.152136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000897 1.442648 -0.195579 2 1 0 0.000966 1.879915 -1.193862 3 6 0 -1.218102 0.941697 0.298442 4 1 0 -2.144308 1.321219 -0.130258 5 1 0 -1.296581 0.753873 1.366972 6 6 0 1.217673 0.947265 0.299933 7 1 0 1.296066 0.751741 1.366697 8 1 0 2.145144 1.322755 -0.129084 9 6 0 0.000369 -1.442680 0.195588 10 1 0 0.000258 -1.879946 1.193871 11 6 0 1.217335 -0.947738 -0.299899 12 1 0 2.144661 -1.323565 0.129136 13 1 0 1.295819 -0.752243 -1.366661 14 6 0 -1.218438 -0.941289 -0.298462 15 1 0 -1.296825 -0.753436 -1.366993 16 1 0 -2.144791 -1.320473 0.130218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 C 1.407469 2.143211 0.000000 4 H 2.149632 2.458780 1.088888 0.000000 5 H 2.144627 3.083743 1.087747 1.811690 0.000000 6 C 1.404094 2.140476 2.435783 3.409960 2.738146 7 H 2.143717 3.083265 2.738301 3.794911 2.592647 8 H 2.148625 2.457983 3.411658 4.289453 3.795692 9 C 2.911722 3.601418 2.679646 3.513538 2.806967 10 H 3.601417 4.453968 3.201229 4.074302 2.940877 11 C 2.684129 3.205362 3.139957 4.059260 3.463194 12 H 3.514697 4.075296 4.058110 5.045535 4.205963 13 H 2.804603 2.938496 3.458584 4.202667 4.057298 14 C 2.679649 3.201232 1.975331 2.450402 2.377678 15 H 2.806969 2.940880 2.377677 2.559675 3.121946 16 H 3.513539 4.074304 2.450401 2.654503 2.559674 6 7 8 9 10 6 C 0.000000 7 H 1.087363 0.000000 8 H 1.088692 1.812278 0.000000 9 C 2.684130 2.804605 3.514698 0.000000 10 H 3.205362 2.938497 4.075296 1.089849 0.000000 11 C 1.987671 2.381590 2.458688 1.404094 2.140476 12 H 2.458688 2.560970 2.658888 2.148625 2.457983 13 H 2.381590 3.119810 2.560970 2.143715 3.083264 14 C 3.139961 3.458589 4.058112 1.407469 2.143211 15 H 3.463196 4.057302 4.205965 2.144628 3.083744 16 H 4.059262 4.202672 5.045536 2.149633 2.458781 11 12 13 14 15 11 C 0.000000 12 H 1.088692 0.000000 13 H 1.087363 1.812278 0.000000 14 C 2.435782 3.411658 2.738298 0.000000 15 H 2.738146 3.795691 2.592644 1.087747 0.000000 16 H 3.409960 4.289453 3.794909 1.088888 1.811690 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 1.431913 0.000629 0.262976 2 1 0 1.821918 0.000600 1.280654 3 6 0 0.954419 -1.218264 -0.254002 4 1 0 1.313247 -2.144551 0.191994 5 1 0 0.816861 -1.296693 -1.330162 6 6 0 0.960541 1.217511 -0.255183 7 1 0 0.815240 1.295954 -1.329936 8 1 0 1.315700 2.144901 0.190978 9 6 0 -1.431913 0.000688 -0.262977 10 1 0 -1.821916 0.000676 -1.280656 11 6 0 -0.960490 1.217549 0.255184 12 1 0 -1.315612 2.144955 -0.190975 13 1 0 -0.815186 1.295983 1.329937 14 6 0 -0.954471 -1.218225 0.254002 15 1 0 -0.816916 -1.296661 1.330162 16 1 0 -1.313336 -2.144497 -0.191995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5183078 4.0459044 2.4522558 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4629788827 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.08D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000071 0.000022 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.571969192 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0101 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 -0.000105131 0.000074370 -0.000047623 2 1 -0.000022626 0.000116044 0.000058920 3 6 0.000062105 -0.000807165 -0.000247232 4 1 0.000017645 0.000028239 0.000034494 5 1 -0.000069068 0.000130265 -0.000025317 6 6 0.000091340 0.000923401 0.000300248 7 1 0.000022563 0.000044233 0.000077629 8 1 0.000003139 0.000049151 -0.000057397 9 6 -0.000104993 -0.000074435 0.000047539 10 1 -0.000022756 -0.000116053 -0.000058952 11 6 0.000090953 -0.000923677 -0.000300372 12 1 0.000003130 -0.000049050 0.000057412 13 1 0.000022700 -0.000044227 -0.000077627 14 6 0.000062382 0.000807558 0.000247471 15 1 -0.000069051 -0.000130330 0.000025324 16 1 0.000017669 -0.000028326 -0.000034517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923677 RMS 0.000269529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048850 RMS 0.000137621 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03531 0.00596 0.00674 0.00885 0.01323 Eigenvalues --- 0.01593 0.02241 0.02867 0.04418 0.04599 Eigenvalues --- 0.04620 0.04974 0.05409 0.05444 0.05738 Eigenvalues --- 0.05973 0.06090 0.06432 0.06544 0.07608 Eigenvalues --- 0.08471 0.10534 0.11246 0.11448 0.11920 Eigenvalues --- 0.14729 0.17146 0.17674 0.32632 0.32858 Eigenvalues --- 0.32862 0.32868 0.33161 0.33803 0.33817 Eigenvalues --- 0.33980 0.34187 0.35819 0.36093 0.38562 Eigenvalues --- 0.42413 0.42653 Eigenvectors required to have negative eigenvalues: R9 R6 D8 D32 A21 1 -0.57693 0.48782 0.13120 0.13118 0.12630 A14 D38 D2 D10 D36 1 0.12630 -0.12456 -0.12455 -0.12191 -0.12190 RFO step: Lambda0=2.698629627D-05 Lambda=-7.37102826D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201625 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00001 0.00000 -0.00004 -0.00004 2.05948 R2 2.65973 0.00003 0.00000 -0.00371 -0.00371 2.65602 R3 2.65335 0.00013 0.00000 0.00359 0.00359 2.65695 R4 2.05770 -0.00002 0.00000 -0.00022 -0.00022 2.05748 R5 2.05554 -0.00004 0.00000 -0.00045 -0.00045 2.05510 R6 3.73283 -0.00049 0.00000 0.01646 0.01646 3.74929 R7 2.05482 0.00007 0.00000 0.00044 0.00044 2.05525 R8 2.05733 0.00004 0.00000 0.00024 0.00024 2.05757 R9 3.75615 0.00105 0.00000 -0.00917 -0.00917 3.74698 R10 2.05952 -0.00001 0.00000 -0.00004 -0.00004 2.05948 R11 2.65335 0.00013 0.00000 0.00359 0.00359 2.65695 R12 2.65973 0.00003 0.00000 -0.00371 -0.00371 2.65602 R13 2.05733 0.00004 0.00000 0.00024 0.00024 2.05757 R14 2.05482 0.00007 0.00000 0.00044 0.00044 2.05525 R15 2.05554 -0.00004 0.00000 -0.00045 -0.00045 2.05510 R16 2.05770 -0.00002 0.00000 -0.00022 -0.00022 2.05748 A1 2.05372 -0.00003 0.00000 0.00039 0.00039 2.05411 A2 2.05415 0.00005 0.00000 -0.00005 -0.00006 2.05410 A3 2.09567 -0.00002 0.00000 0.00065 0.00065 2.09632 A4 2.06514 -0.00005 0.00000 0.00196 0.00195 2.06709 A5 2.05866 -0.00003 0.00000 0.00258 0.00257 2.06123 A6 1.80633 0.00019 0.00000 -0.00221 -0.00221 1.80413 A7 1.96662 -0.00002 0.00000 0.00111 0.00109 1.96770 A8 1.78558 -0.00005 0.00000 -0.00190 -0.00190 1.78368 A9 1.70341 0.00001 0.00000 -0.00483 -0.00483 1.69859 A10 2.06251 0.00002 0.00000 -0.00186 -0.00187 2.06064 A11 2.06861 -0.00001 0.00000 -0.00226 -0.00227 2.06634 A12 1.80258 -0.00014 0.00000 0.00203 0.00203 1.80461 A13 1.96839 -0.00001 0.00000 -0.00094 -0.00096 1.96743 A14 1.69576 0.00003 0.00000 0.00406 0.00406 1.69983 A15 1.78242 0.00012 0.00000 0.00213 0.00214 1.78455 A16 2.05415 0.00005 0.00000 -0.00006 -0.00006 2.05410 A17 2.05372 -0.00003 0.00000 0.00039 0.00039 2.05411 A18 2.09567 -0.00002 0.00000 0.00065 0.00065 2.09632 A19 1.80259 -0.00014 0.00000 0.00202 0.00202 1.80461 A20 1.78242 0.00012 0.00000 0.00213 0.00213 1.78455 A21 1.69576 0.00003 0.00000 0.00406 0.00406 1.69983 A22 2.06861 -0.00001 0.00000 -0.00226 -0.00227 2.06634 A23 2.06251 0.00002 0.00000 -0.00185 -0.00187 2.06064 A24 1.96839 -0.00001 0.00000 -0.00094 -0.00096 1.96743 A25 1.80633 0.00019 0.00000 -0.00221 -0.00220 1.80413 A26 1.70341 0.00001 0.00000 -0.00483 -0.00483 1.69859 A27 1.78558 -0.00005 0.00000 -0.00190 -0.00190 1.78368 A28 2.05867 -0.00003 0.00000 0.00258 0.00256 2.06123 A29 2.06514 -0.00005 0.00000 0.00196 0.00195 2.06709 A30 1.96662 -0.00002 0.00000 0.00111 0.00109 1.96770 D1 -0.39114 -0.00005 0.00000 0.00676 0.00677 -0.38437 D2 -2.85958 0.00011 0.00000 -0.00228 -0.00229 -2.86187 D3 1.56767 -0.00001 0.00000 0.00386 0.00386 1.57152 D4 -3.10524 -0.00006 0.00000 0.00427 0.00428 -3.10097 D5 0.70950 0.00009 0.00000 -0.00478 -0.00478 0.70472 D6 -1.14644 -0.00003 0.00000 0.00136 0.00136 -1.14508 D7 2.86722 -0.00004 0.00000 -0.00696 -0.00696 2.86026 D8 0.38399 -0.00004 0.00000 0.00138 0.00138 0.38537 D9 -1.57002 -0.00009 0.00000 -0.00155 -0.00155 -1.57157 D10 -0.70197 -0.00004 0.00000 -0.00436 -0.00436 -0.70632 D11 3.09799 -0.00004 0.00000 0.00398 0.00398 3.10197 D12 1.14398 -0.00009 0.00000 0.00105 0.00105 1.14503 D13 0.94420 0.00001 0.00000 0.00006 0.00007 0.94426 D14 -1.17151 -0.00002 0.00000 -0.00029 -0.00029 -1.17180 D15 3.09946 0.00001 0.00000 0.00049 0.00049 3.09995 D16 3.09946 0.00001 0.00000 0.00049 0.00049 3.09995 D17 0.98376 -0.00002 0.00000 0.00014 0.00013 0.98389 D18 -1.02846 0.00001 0.00000 0.00092 0.00091 -1.02755 D19 -1.17151 -0.00002 0.00000 -0.00029 -0.00029 -1.17180 D20 2.99598 -0.00005 0.00000 -0.00065 -0.00065 2.99533 D21 0.98376 -0.00002 0.00000 0.00014 0.00013 0.98389 D22 -0.94483 0.00000 0.00000 0.00137 0.00137 -0.94346 D23 -3.10102 0.00002 0.00000 0.00214 0.00214 -3.09889 D24 1.17115 -0.00001 0.00000 0.00141 0.00141 1.17256 D25 1.17115 -0.00001 0.00000 0.00141 0.00141 1.17256 D26 -0.98504 0.00001 0.00000 0.00217 0.00217 -0.98287 D27 -2.99606 -0.00002 0.00000 0.00145 0.00145 -2.99461 D28 -3.10102 0.00002 0.00000 0.00214 0.00213 -3.09889 D29 1.02597 0.00004 0.00000 0.00290 0.00290 1.02887 D30 -0.98504 0.00001 0.00000 0.00217 0.00218 -0.98287 D31 -1.57001 -0.00009 0.00000 -0.00155 -0.00156 -1.57157 D32 0.38400 -0.00004 0.00000 0.00138 0.00137 0.38537 D33 2.86722 -0.00004 0.00000 -0.00696 -0.00696 2.86026 D34 1.14399 -0.00009 0.00000 0.00104 0.00104 1.14503 D35 3.09800 -0.00004 0.00000 0.00398 0.00397 3.10197 D36 -0.70196 -0.00004 0.00000 -0.00436 -0.00436 -0.70632 D37 1.56767 -0.00001 0.00000 0.00385 0.00385 1.57152 D38 -2.85958 0.00011 0.00000 -0.00228 -0.00229 -2.86187 D39 -0.39114 -0.00005 0.00000 0.00676 0.00676 -0.38437 D40 -1.14644 -0.00003 0.00000 0.00136 0.00136 -1.14508 D41 0.70950 0.00009 0.00000 -0.00478 -0.00478 0.70472 D42 -3.10524 -0.00006 0.00000 0.00427 0.00427 -3.10097 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.008106 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy= 9.818688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000108 1.443246 -0.195501 2 1 0 0.000014 1.882457 -1.192907 3 6 0 -1.217812 0.945987 0.299323 4 1 0 -2.144542 1.323280 -0.129919 5 1 0 -1.296672 0.753537 1.366760 6 6 0 1.218371 0.945041 0.298916 7 1 0 1.297519 0.754163 1.366699 8 1 0 2.144765 1.322945 -0.130630 9 6 0 -0.000420 -1.443278 0.195509 10 1 0 -0.000694 -1.882487 1.192915 11 6 0 1.218035 -0.945516 -0.298883 12 1 0 2.144283 -1.323755 0.130683 13 1 0 1.297275 -0.754667 -1.366665 14 6 0 -1.218148 -0.945577 -0.299341 15 1 0 -1.296915 -0.753098 -1.366780 16 1 0 -2.145024 -1.322535 0.129880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089828 0.000000 3 C 1.405506 2.141688 0.000000 4 H 2.149003 2.457995 1.088773 0.000000 5 H 2.144294 3.083464 1.087510 1.812054 0.000000 6 C 1.405995 2.142121 2.436184 3.411180 2.739053 7 H 2.144430 3.083529 2.739157 3.796254 2.594191 8 H 2.149008 2.457935 3.410848 4.289307 3.796037 9 C 2.912886 3.603916 2.683544 3.515253 2.806794 10 H 3.603915 4.457236 3.206267 4.077121 2.942517 11 C 2.683322 3.206289 3.141494 4.059915 3.461922 12 H 3.515704 4.077938 4.060031 5.046655 4.205140 13 H 2.808040 2.944063 3.463150 4.206365 4.058923 14 C 2.683543 3.206268 1.984040 2.456547 2.380976 15 H 2.806793 2.942517 2.380976 2.561180 3.121248 16 H 3.515253 4.077122 2.456547 2.658539 2.561181 6 7 8 9 10 6 C 0.000000 7 H 1.087594 0.000000 8 H 1.088819 1.811997 0.000000 9 C 2.683321 2.808038 3.515704 0.000000 10 H 3.206286 2.944059 4.077936 1.089828 0.000000 11 C 1.982819 2.381049 2.456228 1.405995 2.142120 12 H 2.456227 2.561736 2.659569 2.149008 2.457935 13 H 2.381049 3.122155 2.561737 2.144431 3.083529 14 C 3.141493 3.463148 4.060030 1.405506 2.141688 15 H 3.461919 4.058921 4.205138 2.144294 3.083464 16 H 4.059914 4.206364 5.046654 2.149003 2.457996 11 12 13 14 15 11 C 0.000000 12 H 1.088819 0.000000 13 H 1.087594 1.811997 0.000000 14 C 2.436184 3.410848 2.739157 0.000000 15 H 2.739051 3.796036 2.594191 1.087510 0.000000 16 H 3.411180 4.289307 3.796254 1.088773 1.812054 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 1.432516 -0.000159 0.262917 2 1 0 1.824509 -0.000340 1.279808 3 6 0 0.958781 -1.217989 -0.254687 4 1 0 1.315389 -2.144788 0.191745 5 1 0 0.816546 -1.296804 -1.329971 6 6 0 0.958233 1.218195 -0.254278 7 1 0 0.817612 1.297387 -1.329831 8 1 0 1.315753 2.144519 0.192521 9 6 0 -1.432516 -0.000188 -0.262918 10 1 0 -1.824507 -0.000376 -1.279809 11 6 0 -0.958259 1.218176 0.254278 12 1 0 -1.315796 2.144493 -0.192522 13 1 0 -0.817639 1.297372 1.329831 14 6 0 -0.958757 -1.218007 0.254687 15 1 0 -0.816520 -1.296819 1.329971 16 1 0 -1.315346 -2.144814 -0.191744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174087 4.0405844 2.4498347 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3943985195 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.08D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000031 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.571961145 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0101 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 0.000044284 0.000039487 0.000018158 2 1 0.000005794 0.000032857 0.000014294 3 6 -0.000005419 0.000132136 0.000051176 4 1 0.000008808 0.000038997 -0.000014757 5 1 -0.000022225 0.000045319 0.000027162 6 6 -0.000047928 -0.000040806 -0.000030875 7 1 0.000025944 0.000023114 -0.000013680 8 1 -0.000009156 0.000000081 -0.000001797 9 6 0.000044297 -0.000039514 -0.000018155 10 1 0.000005757 -0.000032931 -0.000014327 11 6 -0.000047912 0.000041051 0.000030989 12 1 -0.000009159 -0.000000128 0.000001768 13 1 0.000025906 -0.000023168 0.000013674 14 6 -0.000005528 -0.000132209 -0.000051295 15 1 -0.000022257 -0.000045340 -0.000027155 16 1 0.000008795 -0.000038946 0.000014821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132209 RMS 0.000039162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260457 RMS 0.000032671 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03824 0.00601 0.00674 0.00824 0.01025 Eigenvalues --- 0.01672 0.02241 0.02867 0.04418 0.04599 Eigenvalues --- 0.04620 0.04977 0.05399 0.05444 0.05738 Eigenvalues --- 0.05973 0.06091 0.06422 0.06544 0.07608 Eigenvalues --- 0.08471 0.10505 0.11250 0.11452 0.11688 Eigenvalues --- 0.14729 0.17145 0.17631 0.32629 0.32857 Eigenvalues --- 0.32862 0.32868 0.33133 0.33803 0.33817 Eigenvalues --- 0.33980 0.34164 0.35819 0.36092 0.38562 Eigenvalues --- 0.42409 0.42653 Eigenvectors required to have negative eigenvalues: R6 R9 D2 D38 A9 1 0.54844 -0.53349 -0.12087 -0.12087 -0.11976 A26 D11 D35 A14 A21 1 -0.11976 0.11966 0.11965 0.11798 0.11798 RFO step: Lambda0=3.540956147D-07 Lambda=-1.57416181D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103541 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00000 0.00000 0.00001 0.00001 2.05948 R2 2.65602 0.00003 0.00000 0.00008 0.00008 2.65610 R3 2.65695 -0.00002 0.00000 -0.00081 -0.00081 2.65614 R4 2.05748 0.00001 0.00000 0.00001 0.00001 2.05750 R5 2.05510 0.00002 0.00000 0.00004 0.00004 2.05513 R6 3.74929 0.00026 0.00000 0.00371 0.00371 3.75300 R7 2.05525 -0.00002 0.00000 -0.00013 -0.00013 2.05513 R8 2.05757 -0.00001 0.00000 -0.00007 -0.00007 2.05750 R9 3.74698 0.00001 0.00000 0.00602 0.00602 3.75300 R10 2.05948 0.00000 0.00000 0.00001 0.00001 2.05948 R11 2.65695 -0.00002 0.00000 -0.00081 -0.00081 2.65614 R12 2.65602 0.00003 0.00000 0.00008 0.00008 2.65610 R13 2.05757 -0.00001 0.00000 -0.00007 -0.00007 2.05750 R14 2.05525 -0.00002 0.00000 -0.00013 -0.00013 2.05513 R15 2.05510 0.00002 0.00000 0.00004 0.00004 2.05513 R16 2.05748 0.00001 0.00000 0.00001 0.00001 2.05750 A1 2.05411 0.00001 0.00000 -0.00007 -0.00007 2.05404 A2 2.05410 0.00000 0.00000 -0.00006 -0.00006 2.05404 A3 2.09632 -0.00001 0.00000 0.00080 0.00080 2.09712 A4 2.06709 -0.00002 0.00000 -0.00041 -0.00041 2.06668 A5 2.06123 0.00000 0.00000 0.00030 0.00030 2.06153 A6 1.80413 -0.00002 0.00000 -0.00011 -0.00011 1.80402 A7 1.96770 -0.00001 0.00000 0.00017 0.00017 1.96787 A8 1.78368 0.00004 0.00000 0.00016 0.00016 1.78383 A9 1.69859 0.00002 0.00000 -0.00012 -0.00012 1.69847 A10 2.06064 0.00000 0.00000 0.00086 0.00086 2.06150 A11 2.06634 -0.00001 0.00000 0.00027 0.00027 2.06661 A12 1.80461 0.00004 0.00000 -0.00054 -0.00054 1.80407 A13 1.96743 0.00000 0.00000 0.00035 0.00035 1.96778 A14 1.69983 -0.00001 0.00000 -0.00125 -0.00125 1.69857 A15 1.78455 -0.00001 0.00000 -0.00056 -0.00056 1.78399 A16 2.05410 0.00000 0.00000 -0.00006 -0.00006 2.05404 A17 2.05411 0.00001 0.00000 -0.00007 -0.00007 2.05404 A18 2.09632 -0.00001 0.00000 0.00080 0.00080 2.09712 A19 1.80461 0.00004 0.00000 -0.00054 -0.00054 1.80407 A20 1.78455 -0.00001 0.00000 -0.00056 -0.00056 1.78399 A21 1.69983 -0.00001 0.00000 -0.00125 -0.00125 1.69857 A22 2.06634 -0.00001 0.00000 0.00027 0.00027 2.06661 A23 2.06064 0.00000 0.00000 0.00086 0.00086 2.06150 A24 1.96743 0.00000 0.00000 0.00035 0.00035 1.96778 A25 1.80413 -0.00002 0.00000 -0.00011 -0.00011 1.80402 A26 1.69859 0.00002 0.00000 -0.00011 -0.00012 1.69847 A27 1.78368 0.00004 0.00000 0.00016 0.00016 1.78383 A28 2.06123 0.00000 0.00000 0.00030 0.00030 2.06153 A29 2.06709 -0.00002 0.00000 -0.00041 -0.00041 2.06668 A30 1.96770 -0.00001 0.00000 0.00017 0.00017 1.96787 D1 -0.38437 -0.00001 0.00000 0.00150 0.00150 -0.38287 D2 -2.86187 0.00003 0.00000 0.00134 0.00134 -2.86053 D3 1.57152 0.00002 0.00000 0.00143 0.00143 1.57295 D4 -3.10097 0.00000 0.00000 -0.00019 -0.00019 -3.10116 D5 0.70472 0.00004 0.00000 -0.00035 -0.00035 0.70437 D6 -1.14508 0.00002 0.00000 -0.00026 -0.00026 -1.14534 D7 2.86026 -0.00002 0.00000 0.00002 0.00002 2.86028 D8 0.38537 0.00000 0.00000 -0.00242 -0.00242 0.38295 D9 -1.57157 -0.00001 0.00000 -0.00148 -0.00148 -1.57306 D10 -0.70632 -0.00002 0.00000 0.00171 0.00171 -0.70462 D11 3.10197 0.00000 0.00000 -0.00073 -0.00073 3.10124 D12 1.14503 -0.00001 0.00000 0.00021 0.00021 1.14523 D13 0.94426 0.00000 0.00000 -0.00088 -0.00088 0.94338 D14 -1.17180 0.00000 0.00000 -0.00113 -0.00113 -1.17293 D15 3.09995 -0.00001 0.00000 -0.00131 -0.00131 3.09864 D16 3.09995 -0.00001 0.00000 -0.00131 -0.00131 3.09864 D17 0.98389 -0.00001 0.00000 -0.00156 -0.00156 0.98233 D18 -1.02755 -0.00002 0.00000 -0.00175 -0.00175 -1.02930 D19 -1.17180 0.00000 0.00000 -0.00113 -0.00113 -1.17293 D20 2.99533 0.00000 0.00000 -0.00138 -0.00138 2.99395 D21 0.98389 -0.00001 0.00000 -0.00156 -0.00156 0.98233 D22 -0.94346 -0.00001 0.00000 0.00032 0.00032 -0.94313 D23 -3.09889 0.00000 0.00000 0.00049 0.00049 -3.09839 D24 1.17256 0.00001 0.00000 0.00064 0.00064 1.17320 D25 1.17256 0.00001 0.00000 0.00064 0.00064 1.17320 D26 -0.98287 0.00001 0.00000 0.00080 0.00080 -0.98206 D27 -2.99461 0.00002 0.00000 0.00095 0.00095 -2.99366 D28 -3.09889 0.00000 0.00000 0.00049 0.00049 -3.09839 D29 1.02887 0.00000 0.00000 0.00066 0.00066 1.02953 D30 -0.98287 0.00001 0.00000 0.00080 0.00080 -0.98206 D31 -1.57157 -0.00001 0.00000 -0.00149 -0.00149 -1.57306 D32 0.38537 0.00000 0.00000 -0.00242 -0.00242 0.38295 D33 2.86026 -0.00002 0.00000 0.00002 0.00002 2.86028 D34 1.14503 -0.00001 0.00000 0.00021 0.00021 1.14523 D35 3.10197 0.00000 0.00000 -0.00072 -0.00072 3.10124 D36 -0.70632 -0.00002 0.00000 0.00171 0.00171 -0.70462 D37 1.57152 0.00002 0.00000 0.00143 0.00143 1.57295 D38 -2.86187 0.00003 0.00000 0.00135 0.00135 -2.86053 D39 -0.38437 -0.00001 0.00000 0.00151 0.00151 -0.38287 D40 -1.14508 0.00002 0.00000 -0.00026 -0.00026 -1.14534 D41 0.70472 0.00004 0.00000 -0.00035 -0.00035 0.70437 D42 -3.10097 0.00000 0.00000 -0.00019 -0.00019 -3.10116 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002950 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-6.100408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000241 1.443842 -0.195189 2 1 0 0.000277 1.883935 -1.192209 3 6 0 -1.218018 0.947009 0.299344 4 1 0 -2.144265 1.324578 -0.130714 5 1 0 -1.297623 0.754759 1.366781 6 6 0 1.218392 0.946602 0.299261 7 1 0 1.298058 0.754558 1.366728 8 1 0 2.144692 1.323974 -0.130856 9 6 0 -0.000287 -1.443874 0.195196 10 1 0 -0.000432 -1.883968 1.192216 11 6 0 1.218055 -0.947076 -0.299228 12 1 0 2.144209 -1.324784 0.130909 13 1 0 1.297813 -0.755061 -1.366693 14 6 0 -1.218355 -0.946599 -0.299362 15 1 0 -1.297867 -0.754320 -1.366802 16 1 0 -2.144748 -1.323833 0.130676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089831 0.000000 3 C 1.405546 2.141682 0.000000 4 H 2.148787 2.457379 1.088780 0.000000 5 H 2.144536 3.083507 1.087529 1.812178 0.000000 6 C 1.405567 2.141701 2.436410 3.411042 2.739842 7 H 2.144533 3.083486 2.739887 3.796951 2.595680 8 H 2.148762 2.457345 3.411011 4.288957 3.796901 9 C 2.913984 3.605442 2.685151 3.516701 2.808857 10 H 3.605442 4.458989 3.208452 4.079330 2.945514 11 C 2.685216 3.208587 3.143294 4.061282 3.464168 12 H 3.516849 4.079580 4.061279 5.047631 4.206909 13 H 2.809144 2.945904 3.464408 4.207190 4.060508 14 C 2.685151 3.208452 1.986001 2.458454 2.382632 15 H 2.808857 2.945514 2.382632 2.562444 3.122466 16 H 3.516701 4.079330 2.458454 2.661279 2.562444 6 7 8 9 10 6 C 0.000000 7 H 1.087526 0.000000 8 H 1.088780 1.812121 0.000000 9 C 2.685216 2.809144 3.516849 0.000000 10 H 3.208587 2.945904 4.079580 1.089832 0.000000 11 C 1.986003 2.382723 2.458592 1.405567 2.141701 12 H 2.458592 2.562593 2.661661 2.148762 2.457345 13 H 2.382723 3.122585 2.562593 2.144533 3.083486 14 C 3.143294 3.464408 4.061279 1.405546 2.141682 15 H 3.464169 4.060508 4.206909 2.144536 3.083507 16 H 4.061282 4.207190 5.047631 2.148788 2.457379 11 12 13 14 15 11 C 0.000000 12 H 1.088780 0.000000 13 H 1.087526 1.812121 0.000000 14 C 2.436410 3.411011 2.739888 0.000000 15 H 2.739842 3.796901 2.595681 1.087529 0.000000 16 H 3.411042 4.288957 3.796952 1.088780 1.812178 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 1.433060 -0.000030 0.262991 2 1 0 1.825698 -0.000085 1.279637 3 6 0 0.959854 -1.218193 -0.254419 4 1 0 1.316578 -2.144513 0.192929 5 1 0 0.818087 -1.297751 -1.329730 6 6 0 0.959885 1.218217 -0.254309 7 1 0 0.818354 1.297929 -1.329636 8 1 0 1.316744 2.144444 0.193125 9 6 0 -1.433060 -0.000028 -0.262991 10 1 0 -1.825699 -0.000083 -1.279637 11 6 0 -0.959884 1.218218 0.254309 12 1 0 -1.316743 2.144445 -0.193125 13 1 0 -0.818353 1.297930 1.329636 14 6 0 -0.959855 -1.218192 0.254419 15 1 0 -0.818088 -1.297751 1.329730 16 1 0 -1.316580 -2.144512 -0.192929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5168352 4.0345548 2.4473580 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3268006306 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000116 0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.571961762 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0101 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 0.000001091 0.000014450 -0.000017294 2 1 -0.000000262 -0.000000073 -0.000001269 3 6 -0.000023047 -0.000009729 0.000009295 4 1 0.000000305 0.000005910 0.000003298 5 1 -0.000002761 0.000008209 -0.000000387 6 6 0.000023515 -0.000009704 0.000007384 7 1 -0.000001102 -0.000002841 0.000002995 8 1 0.000002258 -0.000001570 -0.000003008 9 6 0.000001087 -0.000014433 0.000017292 10 1 -0.000000269 0.000000081 0.000001272 11 6 0.000023512 0.000009676 -0.000007382 12 1 0.000002257 0.000001564 0.000003002 13 1 -0.000001102 0.000002852 -0.000002996 14 6 -0.000023022 0.000009726 -0.000009287 15 1 -0.000002763 -0.000008204 0.000000386 16 1 0.000000306 -0.000005913 -0.000003302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023515 RMS 0.000009308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027787 RMS 0.000006451 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03813 0.00598 0.00674 0.00686 0.01066 Eigenvalues --- 0.01679 0.02241 0.02867 0.04418 0.04598 Eigenvalues --- 0.04620 0.04983 0.05394 0.05444 0.05738 Eigenvalues --- 0.05973 0.06088 0.06413 0.06543 0.07608 Eigenvalues --- 0.08470 0.10489 0.11252 0.11455 0.11594 Eigenvalues --- 0.14729 0.17144 0.17594 0.32629 0.32856 Eigenvalues --- 0.32862 0.32868 0.33136 0.33803 0.33817 Eigenvalues --- 0.33980 0.34167 0.35819 0.36091 0.38561 Eigenvalues --- 0.42385 0.42653 Eigenvectors required to have negative eigenvalues: R6 R9 A9 A26 D11 1 0.54718 -0.53382 -0.12001 -0.12001 0.11910 D4 D42 D35 D1 D39 1 0.11909 0.11909 0.11909 0.11888 0.11888 RFO step: Lambda0=6.252674177D-10 Lambda=-1.57704376D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007406 RMS(Int)= 0.00000000 Iteration 2 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 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R2 2.65610 0.00003 0.00000 0.00009 0.00009 2.65619 R3 2.65614 0.00003 0.00000 0.00007 0.00007 2.65621 R4 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 R5 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R6 3.75300 0.00001 0.00000 -0.00013 -0.00013 3.75287 R7 2.05513 0.00000 0.00000 0.00001 0.00001 2.05513 R8 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 R9 3.75300 -0.00001 0.00000 -0.00014 -0.00014 3.75286 R10 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R11 2.65614 0.00003 0.00000 0.00007 0.00007 2.65621 R12 2.65610 0.00003 0.00000 0.00009 0.00009 2.65619 R13 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 R14 2.05513 0.00000 0.00000 0.00001 0.00001 2.05513 R15 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R16 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 A1 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A2 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A3 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A4 2.06668 0.00000 0.00000 -0.00006 -0.00006 2.06662 A5 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 A6 1.80402 0.00000 0.00000 0.00003 0.00003 1.80405 A7 1.96787 0.00000 0.00000 -0.00005 -0.00005 1.96783 A8 1.78383 0.00001 0.00000 0.00010 0.00010 1.78393 A9 1.69847 0.00001 0.00000 0.00008 0.00008 1.69855 A10 2.06150 0.00000 0.00000 -0.00001 -0.00001 2.06150 A11 2.06661 0.00000 0.00000 -0.00002 -0.00002 2.06659 A12 1.80407 0.00000 0.00000 -0.00001 -0.00001 1.80406 A13 1.96778 0.00000 0.00000 0.00002 0.00002 1.96780 A14 1.69857 0.00000 0.00000 0.00002 0.00002 1.69859 A15 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A16 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A17 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A18 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A19 1.80407 0.00000 0.00000 -0.00001 -0.00001 1.80406 A20 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A21 1.69857 0.00000 0.00000 0.00002 0.00002 1.69859 A22 2.06661 0.00000 0.00000 -0.00002 -0.00002 2.06659 A23 2.06150 0.00000 0.00000 -0.00001 -0.00001 2.06150 A24 1.96778 0.00000 0.00000 0.00002 0.00002 1.96780 A25 1.80402 0.00000 0.00000 0.00003 0.00003 1.80405 A26 1.69847 0.00001 0.00000 0.00008 0.00008 1.69855 A27 1.78383 0.00001 0.00000 0.00010 0.00010 1.78393 A28 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 A29 2.06668 0.00000 0.00000 -0.00006 -0.00006 2.06662 A30 1.96787 0.00000 0.00000 -0.00005 -0.00005 1.96783 D1 -0.38287 0.00000 0.00000 -0.00004 -0.00004 -0.38291 D2 -2.86053 0.00000 0.00000 0.00018 0.00018 -2.86034 D3 1.57295 0.00000 0.00000 0.00008 0.00008 1.57302 D4 -3.10116 0.00000 0.00000 -0.00005 -0.00005 -3.10121 D5 0.70437 0.00000 0.00000 0.00017 0.00017 0.70454 D6 -1.14534 0.00000 0.00000 0.00006 0.00006 -1.14528 D7 2.86028 0.00000 0.00000 -0.00001 -0.00001 2.86027 D8 0.38295 0.00000 0.00000 -0.00001 -0.00001 0.38294 D9 -1.57306 0.00000 0.00000 0.00000 0.00000 -1.57305 D10 -0.70462 0.00000 0.00000 0.00000 0.00000 -0.70461 D11 3.10124 0.00000 0.00000 0.00000 0.00000 3.10124 D12 1.14523 0.00000 0.00000 0.00002 0.00002 1.14525 D13 0.94338 0.00000 0.00000 -0.00010 -0.00010 0.94328 D14 -1.17293 0.00000 0.00000 -0.00012 -0.00012 -1.17304 D15 3.09864 0.00000 0.00000 -0.00011 -0.00011 3.09852 D16 3.09864 0.00000 0.00000 -0.00011 -0.00011 3.09852 D17 0.98233 0.00000 0.00000 -0.00013 -0.00013 0.98220 D18 -1.02930 0.00000 0.00000 -0.00012 -0.00012 -1.02942 D19 -1.17293 0.00000 0.00000 -0.00012 -0.00012 -1.17304 D20 2.99395 0.00000 0.00000 -0.00013 -0.00013 2.99382 D21 0.98233 0.00000 0.00000 -0.00013 -0.00013 0.98220 D22 -0.94313 0.00000 0.00000 -0.00008 -0.00008 -0.94321 D23 -3.09839 0.00000 0.00000 -0.00006 -0.00006 -3.09845 D24 1.17320 0.00000 0.00000 -0.00008 -0.00008 1.17312 D25 1.17320 0.00000 0.00000 -0.00008 -0.00008 1.17312 D26 -0.98206 0.00000 0.00000 -0.00006 -0.00006 -0.98212 D27 -2.99366 0.00000 0.00000 -0.00008 -0.00008 -2.99374 D28 -3.09839 0.00000 0.00000 -0.00006 -0.00006 -3.09845 D29 1.02953 0.00000 0.00000 -0.00003 -0.00003 1.02950 D30 -0.98206 0.00000 0.00000 -0.00006 -0.00006 -0.98212 D31 -1.57306 0.00000 0.00000 0.00001 0.00001 -1.57305 D32 0.38295 0.00000 0.00000 -0.00001 -0.00001 0.38294 D33 2.86028 0.00000 0.00000 -0.00001 -0.00001 2.86027 D34 1.14523 0.00000 0.00000 0.00002 0.00002 1.14525 D35 3.10124 0.00000 0.00000 0.00000 0.00000 3.10124 D36 -0.70462 0.00000 0.00000 0.00001 0.00001 -0.70461 D37 1.57295 0.00000 0.00000 0.00007 0.00007 1.57302 D38 -2.86053 0.00000 0.00000 0.00018 0.00018 -2.86034 D39 -0.38287 0.00000 0.00000 -0.00004 -0.00004 -0.38291 D40 -1.14534 0.00000 0.00000 0.00006 0.00006 -1.14528 D41 0.70437 0.00000 0.00000 0.00017 0.00017 0.70454 D42 -3.10116 0.00000 0.00000 -0.00005 -0.00005 -3.10121 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-7.572567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4055 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4056 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,14) 1.986 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0888 -DE/DX = 0.0 ! ! R9 R(6,11) 1.986 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4056 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4055 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0875 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0875 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6876 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6876 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.1563 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.4119 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1171 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.3627 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.7509 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.2062 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.3152 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.1153 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.4079 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.3655 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.7457 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.321 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.2152 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6876 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6876 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.1563 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.3655 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.2152 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.321 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.4079 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.1153 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.7457 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.3627 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.3152 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.2062 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.1171 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.4119 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.7509 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -21.9368 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.8961 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 90.1233 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6832 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 40.3574 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.6232 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.882 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 21.9417 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -90.1295 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -40.3715 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6882 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.617 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0519 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.2038 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5388 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5388 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.2831 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9744 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.2038 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.5406 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.2831 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0375 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5248 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.2192 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.2192 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.2681 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.5241 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5248 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9878 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.2681 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -90.1295 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 21.9417 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.882 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.617 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6882 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -40.3715 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 90.1233 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.8961 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -21.9367 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.6232 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 40.3574 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.6832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000241 1.443842 -0.195189 2 1 0 0.000277 1.883935 -1.192209 3 6 0 -1.218018 0.947009 0.299344 4 1 0 -2.144265 1.324578 -0.130714 5 1 0 -1.297623 0.754759 1.366781 6 6 0 1.218392 0.946602 0.299261 7 1 0 1.298058 0.754558 1.366728 8 1 0 2.144692 1.323974 -0.130856 9 6 0 -0.000287 -1.443874 0.195196 10 1 0 -0.000432 -1.883968 1.192216 11 6 0 1.218055 -0.947076 -0.299228 12 1 0 2.144209 -1.324784 0.130909 13 1 0 1.297813 -0.755061 -1.366693 14 6 0 -1.218355 -0.946599 -0.299362 15 1 0 -1.297867 -0.754320 -1.366802 16 1 0 -2.144748 -1.323833 0.130676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089831 0.000000 3 C 1.405546 2.141682 0.000000 4 H 2.148787 2.457379 1.088780 0.000000 5 H 2.144536 3.083507 1.087529 1.812178 0.000000 6 C 1.405567 2.141701 2.436410 3.411042 2.739842 7 H 2.144533 3.083486 2.739887 3.796951 2.595680 8 H 2.148762 2.457345 3.411011 4.288957 3.796901 9 C 2.913984 3.605442 2.685151 3.516701 2.808857 10 H 3.605442 4.458989 3.208452 4.079330 2.945514 11 C 2.685216 3.208587 3.143294 4.061282 3.464168 12 H 3.516849 4.079580 4.061279 5.047631 4.206909 13 H 2.809144 2.945904 3.464408 4.207190 4.060508 14 C 2.685151 3.208452 1.986001 2.458454 2.382632 15 H 2.808857 2.945514 2.382632 2.562444 3.122466 16 H 3.516701 4.079330 2.458454 2.661279 2.562444 6 7 8 9 10 6 C 0.000000 7 H 1.087526 0.000000 8 H 1.088780 1.812121 0.000000 9 C 2.685216 2.809144 3.516849 0.000000 10 H 3.208587 2.945904 4.079580 1.089832 0.000000 11 C 1.986003 2.382723 2.458592 1.405567 2.141701 12 H 2.458592 2.562593 2.661661 2.148762 2.457345 13 H 2.382723 3.122585 2.562593 2.144533 3.083486 14 C 3.143294 3.464408 4.061279 1.405546 2.141682 15 H 3.464169 4.060508 4.206909 2.144536 3.083507 16 H 4.061282 4.207190 5.047631 2.148788 2.457379 11 12 13 14 15 11 C 0.000000 12 H 1.088780 0.000000 13 H 1.087526 1.812121 0.000000 14 C 2.436410 3.411011 2.739888 0.000000 15 H 2.739842 3.796901 2.595681 1.087529 0.000000 16 H 3.411042 4.288957 3.796952 1.088780 1.812178 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 1.433060 -0.000030 0.262991 2 1 0 1.825698 -0.000085 1.279637 3 6 0 0.959854 -1.218193 -0.254419 4 1 0 1.316578 -2.144513 0.192929 5 1 0 0.818087 -1.297751 -1.329730 6 6 0 0.959885 1.218217 -0.254309 7 1 0 0.818354 1.297929 -1.329636 8 1 0 1.316744 2.144444 0.193125 9 6 0 -1.433060 -0.000028 -0.262991 10 1 0 -1.825699 -0.000083 -1.279637 11 6 0 -0.959884 1.218218 0.254309 12 1 0 -1.316743 2.144445 -0.193125 13 1 0 -0.818353 1.297930 1.329636 14 6 0 -0.959855 -1.218192 0.254419 15 1 0 -0.818088 -1.297751 1.329730 16 1 0 -1.316580 -2.144512 -0.192929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5168352 4.0345548 2.4473580 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18656 -10.18655 -10.18655 -10.16981 Alpha occ. eigenvalues -- -10.16981 -0.80605 -0.74933 -0.69813 -0.63033 Alpha occ. eigenvalues -- -0.55511 -0.54086 -0.46911 -0.44908 -0.43135 Alpha occ. eigenvalues -- -0.40094 -0.37106 -0.36308 -0.35625 -0.34808 Alpha occ. eigenvalues -- -0.33416 -0.26132 -0.19585 Alpha virt. eigenvalues -- -0.00968 0.05759 0.10959 0.11190 0.13052 Alpha virt. eigenvalues -- 0.14421 0.15064 0.15430 0.18929 0.19165 Alpha virt. eigenvalues -- 0.19827 0.19961 0.22319 0.30327 0.31558 Alpha virt. eigenvalues -- 0.35238 0.35254 0.50043 0.50238 0.50675 Alpha virt. eigenvalues -- 0.52054 0.57293 0.57342 0.60589 0.61444 Alpha virt. eigenvalues -- 0.63097 0.64700 0.66813 0.73079 0.74116 Alpha virt. eigenvalues -- 0.78515 0.78836 0.79636 0.81592 0.83559 Alpha virt. eigenvalues -- 0.84173 0.85790 0.88780 0.91692 0.92526 Alpha virt. eigenvalues -- 0.92584 0.94721 0.95465 1.03768 1.13483 Alpha virt. eigenvalues -- 1.15633 1.19465 1.21356 1.34361 1.35121 Alpha virt. eigenvalues -- 1.35811 1.44428 1.46297 1.49895 1.53353 Alpha virt. eigenvalues -- 1.57576 1.60485 1.67584 1.73597 1.74374 Alpha virt. eigenvalues -- 1.80549 1.88875 1.93766 1.94361 1.97356 Alpha virt. eigenvalues -- 1.99994 2.03782 2.04690 2.08153 2.11928 Alpha virt. eigenvalues -- 2.14489 2.15708 2.18093 2.21821 2.22377 Alpha virt. eigenvalues -- 2.22777 2.31815 2.33379 2.35147 2.35558 Alpha virt. eigenvalues -- 2.39549 2.42435 2.43680 2.46039 2.48488 Alpha virt. eigenvalues -- 2.50034 2.55610 2.56527 2.58835 2.59104 Alpha virt. eigenvalues -- 2.60590 2.64157 2.66018 2.82966 2.84377 Alpha virt. eigenvalues -- 2.85050 2.86630 2.88209 2.89873 3.01506 Alpha virt. eigenvalues -- 3.05068 3.21541 3.26870 3.31448 3.32223 Alpha virt. eigenvalues -- 3.41607 3.42436 3.48001 3.50892 3.63678 Alpha virt. eigenvalues -- 3.64709 4.22436 4.36558 4.42653 4.61669 Alpha virt. eigenvalues -- 4.63954 4.69126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799251 0.388663 0.548234 -0.027667 -0.033492 0.548202 2 H 0.388663 0.645649 -0.051797 -0.008009 0.005761 -0.051798 3 C 0.548234 -0.051797 4.987740 0.369337 0.386605 -0.051012 4 H -0.027667 -0.008009 0.369337 0.611763 -0.043039 0.005427 5 H -0.033492 0.005761 0.386605 -0.043039 0.605615 -0.008663 6 C 0.548202 -0.051798 -0.051012 0.005427 -0.008663 4.987717 7 H -0.033492 0.005761 -0.008663 -0.000110 0.004824 0.386604 8 H -0.027667 -0.008010 0.005428 -0.000222 -0.000110 0.369337 9 C -0.051419 -0.000481 -0.038972 0.002040 -0.007552 -0.038968 10 H -0.000481 0.000029 -0.001228 -0.000049 0.001590 -0.001226 11 C -0.038968 -0.001226 -0.021818 0.000613 -0.000289 0.147074 12 H 0.002040 -0.000049 0.000613 -0.000001 -0.000044 -0.009310 13 H -0.007548 0.001589 -0.000289 -0.000044 0.000074 -0.022208 14 C -0.038972 -0.001228 0.147028 -0.009311 -0.022212 -0.021818 15 H -0.007552 0.001590 -0.022212 -0.002422 0.002430 -0.000289 16 H 0.002040 -0.000049 -0.009311 -0.000852 -0.002422 0.000613 7 8 9 10 11 12 1 C -0.033492 -0.027667 -0.051419 -0.000481 -0.038968 0.002040 2 H 0.005761 -0.008010 -0.000481 0.000029 -0.001226 -0.000049 3 C -0.008663 0.005428 -0.038972 -0.001228 -0.021818 0.000613 4 H -0.000110 -0.000222 0.002040 -0.000049 0.000613 -0.000001 5 H 0.004824 -0.000110 -0.007552 0.001590 -0.000289 -0.000044 6 C 0.386604 0.369337 -0.038968 -0.001226 0.147074 -0.009310 7 H 0.605619 -0.043043 -0.007548 0.001589 -0.022208 -0.002422 8 H -0.043043 0.611773 0.002040 -0.000049 -0.009310 -0.000850 9 C -0.007548 0.002040 4.799251 0.388663 0.548202 -0.027667 10 H 0.001589 -0.000049 0.388663 0.645649 -0.051798 -0.008010 11 C -0.022208 -0.009310 0.548202 -0.051798 4.987717 0.369337 12 H -0.002422 -0.000850 -0.027667 -0.008010 0.369337 0.611773 13 H 0.002429 -0.002422 -0.033492 0.005761 0.386604 -0.043043 14 C -0.000289 0.000613 0.548234 -0.051797 -0.051012 0.005428 15 H 0.000074 -0.000044 -0.033492 0.005761 -0.008663 -0.000110 16 H -0.000044 -0.000001 -0.027667 -0.008009 0.005427 -0.000222 13 14 15 16 1 C -0.007548 -0.038972 -0.007552 0.002040 2 H 0.001589 -0.001228 0.001590 -0.000049 3 C -0.000289 0.147028 -0.022212 -0.009311 4 H -0.000044 -0.009311 -0.002422 -0.000852 5 H 0.000074 -0.022212 0.002430 -0.002422 6 C -0.022208 -0.021818 -0.000289 0.000613 7 H 0.002429 -0.000289 0.000074 -0.000044 8 H -0.002422 0.000613 -0.000044 -0.000001 9 C -0.033492 0.548234 -0.033492 -0.027667 10 H 0.005761 -0.051797 0.005761 -0.008009 11 C 0.386604 -0.051012 -0.008663 0.005427 12 H -0.043043 0.005428 -0.000110 -0.000222 13 H 0.605619 -0.008663 0.004824 -0.000110 14 C -0.008663 4.987741 0.386605 0.369337 15 H 0.004824 0.386605 0.605615 -0.043039 16 H -0.000110 0.369337 -0.043039 0.611763 Mulliken charges: 1 1 C -0.021171 2 H 0.073604 3 C -0.239681 4 H 0.102545 5 H 0.110925 6 C -0.239682 7 H 0.110922 8 H 0.102538 9 C -0.021171 10 H 0.073604 11 C -0.239682 12 H 0.102538 13 H 0.110922 14 C -0.239681 15 H 0.110925 16 H 0.102545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052433 3 C -0.026211 6 C -0.026222 9 C 0.052433 11 C -0.026222 14 C -0.026211 Electronic spatial extent (au): = 572.9230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2584 YY= -35.5142 ZZ= -36.4067 XY= 0.0000 XZ= 1.6270 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1986 YY= 2.5456 ZZ= 1.6531 XY= 0.0000 XZ= 1.6270 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0020 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.2239 YYYY= -319.7955 ZZZZ= -91.7487 XXXY= 0.0000 XXXZ= 9.9933 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.3776 ZZZY= 0.0000 XXYY= -111.8060 XXZZ= -73.6983 YYZZ= -70.7627 XXYZ= 0.0000 YYXZ= 3.2422 ZZXY= 0.0000 N-N= 2.303268006306D+02 E-N=-1.002847194063D+03 KE= 2.322231622477D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d,p)|C6H10|SJ1815|04-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connec tivity integral=grid=ultrafine||Title Card Required||0,1|C,0.000241255 4,1.4438416889,-0.1951885163|H,0.0002767326,1.8839354454,-1.1922091619 |C,-1.218017887,0.9470088049,0.2993435549|H,-2.144264968,1.3245782829, -0.1307139476|H,-1.2976225868,0.7547585505,1.366781218|C,1.2183923302, 0.946602191,0.2992611657|H,1.2980575899,0.7545579926,1.3667277406|H,2. 1446923639,1.3239741205,-0.1308556881|C,-0.0002867255,-1.4438740154,0. 1951957376|H,-0.0004321743,-1.8839680016,1.1922162906|C,1.2180552851,- 0.94707627,-0.2992277054|H,2.1442090945,-1.3247841772,0.1309091466|H,1 .2978132254,-0.7550610819,-1.3666925746|C,-1.2183550431,-0.9465990742, -0.2993622404|H,-1.2978673016,-0.7543199538,-1.3668015915|H,-2.1447481 906,-1.3238325026,0.1306755719||Version=EM64W-G09RevD.01|State=1-A|HF= -234.5719618|RMSD=4.946e-009|RMSF=9.308e-006|Dipole=-0.0000914,0.00000 05,0.|Quadrupole=1.892572,-2.9980977,1.1055257,-0.0008719,-0.000247,-1 .4089886|PG=C01 [X(C6H10)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 6 minutes 46.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 12:28:52 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0002412554,1.4438416889,-0.1951885163 H,0,0.0002767326,1.8839354454,-1.1922091619 C,0,-1.218017887,0.9470088049,0.2993435549 H,0,-2.144264968,1.3245782829,-0.1307139476 H,0,-1.2976225868,0.7547585505,1.366781218 C,0,1.2183923302,0.946602191,0.2992611657 H,0,1.2980575899,0.7545579926,1.3667277406 H,0,2.1446923639,1.3239741205,-0.1308556881 C,0,-0.0002867255,-1.4438740154,0.1951957376 H,0,-0.0004321743,-1.8839680016,1.1922162906 C,0,1.2180552851,-0.94707627,-0.2992277054 H,0,2.1442090945,-1.3247841772,0.1309091466 H,0,1.2978132254,-0.7550610819,-1.3666925746 C,0,-1.2183550431,-0.9465990742,-0.2993622404 H,0,-1.2978673016,-0.7543199538,-1.3668015915 H,0,-2.1447481906,-1.3238325026,0.1306755719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4055 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4056 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.986 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0888 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.986 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4056 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4055 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0888 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6876 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6876 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.1563 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.4119 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.1171 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.3627 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.7509 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.2062 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.3152 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.1153 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.4079 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.3655 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.7457 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.321 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.2152 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6876 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6876 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.1563 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.3655 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.2152 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.321 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.4079 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.1153 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.7457 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.3627 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.3152 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.2062 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.1171 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.4119 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.7509 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -21.9368 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.8961 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 90.1233 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.6832 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 40.3574 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.6232 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.882 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 21.9417 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -90.1295 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -40.3715 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.6882 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.617 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0519 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.2038 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.5388 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5388 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.2831 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -58.9744 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.2038 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 171.5406 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.2831 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0375 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5248 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.2192 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.2192 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.2681 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -171.5241 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.5248 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 58.9878 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.2681 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -90.1295 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 21.9417 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.882 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.617 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6882 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -40.3715 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 90.1233 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.8961 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -21.9367 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.6232 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 40.3574 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.6832 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 0.000241 1.443842 -0.195189 2 1 0 0.000277 1.883935 -1.192209 3 6 0 -1.218018 0.947009 0.299344 4 1 0 -2.144265 1.324578 -0.130714 5 1 0 -1.297623 0.754759 1.366781 6 6 0 1.218392 0.946602 0.299261 7 1 0 1.298058 0.754558 1.366728 8 1 0 2.144692 1.323974 -0.130856 9 6 0 -0.000287 -1.443874 0.195196 10 1 0 -0.000432 -1.883968 1.192216 11 6 0 1.218055 -0.947076 -0.299228 12 1 0 2.144209 -1.324784 0.130909 13 1 0 1.297813 -0.755061 -1.366693 14 6 0 -1.218355 -0.946599 -0.299362 15 1 0 -1.297867 -0.754320 -1.366802 16 1 0 -2.144748 -1.323833 0.130676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089831 0.000000 3 C 1.405546 2.141682 0.000000 4 H 2.148787 2.457379 1.088780 0.000000 5 H 2.144536 3.083507 1.087529 1.812178 0.000000 6 C 1.405567 2.141701 2.436410 3.411042 2.739842 7 H 2.144533 3.083486 2.739887 3.796951 2.595680 8 H 2.148762 2.457345 3.411011 4.288957 3.796901 9 C 2.913984 3.605442 2.685151 3.516701 2.808857 10 H 3.605442 4.458989 3.208452 4.079330 2.945514 11 C 2.685216 3.208587 3.143294 4.061282 3.464168 12 H 3.516849 4.079580 4.061279 5.047631 4.206909 13 H 2.809144 2.945904 3.464408 4.207190 4.060508 14 C 2.685151 3.208452 1.986001 2.458454 2.382632 15 H 2.808857 2.945514 2.382632 2.562444 3.122466 16 H 3.516701 4.079330 2.458454 2.661279 2.562444 6 7 8 9 10 6 C 0.000000 7 H 1.087526 0.000000 8 H 1.088780 1.812121 0.000000 9 C 2.685216 2.809144 3.516849 0.000000 10 H 3.208587 2.945904 4.079580 1.089832 0.000000 11 C 1.986003 2.382723 2.458592 1.405567 2.141701 12 H 2.458592 2.562593 2.661661 2.148762 2.457345 13 H 2.382723 3.122585 2.562593 2.144533 3.083486 14 C 3.143294 3.464408 4.061279 1.405546 2.141682 15 H 3.464169 4.060508 4.206909 2.144536 3.083507 16 H 4.061282 4.207190 5.047631 2.148788 2.457379 11 12 13 14 15 11 C 0.000000 12 H 1.088780 0.000000 13 H 1.087526 1.812121 0.000000 14 C 2.436410 3.411011 2.739888 0.000000 15 H 2.739842 3.796901 2.595681 1.087529 0.000000 16 H 3.411042 4.288957 3.796952 1.088780 1.812178 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 1.433060 -0.000030 0.262991 2 1 0 1.825698 -0.000085 1.279637 3 6 0 0.959854 -1.218193 -0.254419 4 1 0 1.316578 -2.144513 0.192929 5 1 0 0.818087 -1.297751 -1.329730 6 6 0 0.959885 1.218217 -0.254309 7 1 0 0.818354 1.297929 -1.329636 8 1 0 1.316744 2.144444 0.193125 9 6 0 -1.433060 -0.000028 -0.262991 10 1 0 -1.825699 -0.000083 -1.279637 11 6 0 -0.959884 1.218218 0.254309 12 1 0 -1.316743 2.144445 -0.193125 13 1 0 -0.818353 1.297930 1.329636 14 6 0 -0.959855 -1.218192 0.254419 15 1 0 -0.818088 -1.297751 1.329730 16 1 0 -1.316580 -2.144512 -0.192929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5168352 4.0345548 2.4473580 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3268006306 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\CopechairTSB3LYP.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=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.571961762 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.20D+02 8.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 2.16D+01 9.86D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.19D-01 8.09D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 1.50D-04 2.58D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 9.81D-08 7.16D-05. 24 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 7.29D-11 1.80D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 4.33D-14 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 51 vectors. Isotropic polarizability for W= 0.000000 68.00 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18656 -10.18655 -10.18655 -10.16981 Alpha occ. eigenvalues -- -10.16981 -0.80605 -0.74933 -0.69813 -0.63033 Alpha occ. eigenvalues -- -0.55511 -0.54086 -0.46911 -0.44908 -0.43135 Alpha occ. eigenvalues -- -0.40094 -0.37106 -0.36308 -0.35625 -0.34808 Alpha occ. eigenvalues -- -0.33417 -0.26132 -0.19585 Alpha virt. eigenvalues -- -0.00968 0.05759 0.10959 0.11190 0.13052 Alpha virt. eigenvalues -- 0.14421 0.15064 0.15430 0.18929 0.19165 Alpha virt. eigenvalues -- 0.19827 0.19961 0.22319 0.30327 0.31558 Alpha virt. eigenvalues -- 0.35238 0.35254 0.50043 0.50238 0.50675 Alpha virt. eigenvalues -- 0.52054 0.57293 0.57342 0.60589 0.61444 Alpha virt. eigenvalues -- 0.63097 0.64700 0.66813 0.73079 0.74116 Alpha virt. eigenvalues -- 0.78515 0.78836 0.79636 0.81592 0.83559 Alpha virt. eigenvalues -- 0.84173 0.85790 0.88780 0.91692 0.92526 Alpha virt. eigenvalues -- 0.92584 0.94721 0.95465 1.03768 1.13483 Alpha virt. eigenvalues -- 1.15633 1.19465 1.21356 1.34361 1.35121 Alpha virt. eigenvalues -- 1.35811 1.44428 1.46297 1.49895 1.53353 Alpha virt. eigenvalues -- 1.57576 1.60485 1.67584 1.73597 1.74374 Alpha virt. eigenvalues -- 1.80549 1.88875 1.93766 1.94361 1.97356 Alpha virt. eigenvalues -- 1.99994 2.03782 2.04690 2.08153 2.11928 Alpha virt. eigenvalues -- 2.14489 2.15708 2.18093 2.21821 2.22377 Alpha virt. eigenvalues -- 2.22777 2.31815 2.33379 2.35147 2.35558 Alpha virt. eigenvalues -- 2.39549 2.42435 2.43680 2.46039 2.48488 Alpha virt. eigenvalues -- 2.50034 2.55610 2.56527 2.58835 2.59104 Alpha virt. eigenvalues -- 2.60590 2.64157 2.66018 2.82966 2.84377 Alpha virt. eigenvalues -- 2.85050 2.86630 2.88209 2.89873 3.01506 Alpha virt. eigenvalues -- 3.05068 3.21541 3.26870 3.31448 3.32223 Alpha virt. eigenvalues -- 3.41607 3.42436 3.48001 3.50892 3.63678 Alpha virt. eigenvalues -- 3.64709 4.22436 4.36558 4.42653 4.61669 Alpha virt. eigenvalues -- 4.63954 4.69126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799251 0.388663 0.548234 -0.027666 -0.033492 0.548202 2 H 0.388663 0.645649 -0.051797 -0.008009 0.005761 -0.051798 3 C 0.548234 -0.051797 4.987741 0.369337 0.386605 -0.051012 4 H -0.027666 -0.008009 0.369337 0.611763 -0.043038 0.005427 5 H -0.033492 0.005761 0.386605 -0.043038 0.605615 -0.008663 6 C 0.548202 -0.051798 -0.051012 0.005427 -0.008663 4.987717 7 H -0.033492 0.005761 -0.008663 -0.000110 0.004824 0.386604 8 H -0.027667 -0.008010 0.005428 -0.000222 -0.000110 0.369337 9 C -0.051419 -0.000481 -0.038972 0.002040 -0.007552 -0.038968 10 H -0.000481 0.000029 -0.001228 -0.000049 0.001590 -0.001226 11 C -0.038968 -0.001226 -0.021818 0.000613 -0.000289 0.147074 12 H 0.002040 -0.000049 0.000613 -0.000001 -0.000044 -0.009310 13 H -0.007548 0.001589 -0.000289 -0.000044 0.000074 -0.022208 14 C -0.038972 -0.001228 0.147028 -0.009311 -0.022212 -0.021818 15 H -0.007552 0.001590 -0.022212 -0.002422 0.002430 -0.000289 16 H 0.002040 -0.000049 -0.009311 -0.000852 -0.002422 0.000613 7 8 9 10 11 12 1 C -0.033492 -0.027667 -0.051419 -0.000481 -0.038968 0.002040 2 H 0.005761 -0.008010 -0.000481 0.000029 -0.001226 -0.000049 3 C -0.008663 0.005428 -0.038972 -0.001228 -0.021818 0.000613 4 H -0.000110 -0.000222 0.002040 -0.000049 0.000613 -0.000001 5 H 0.004824 -0.000110 -0.007552 0.001590 -0.000289 -0.000044 6 C 0.386604 0.369337 -0.038968 -0.001226 0.147074 -0.009310 7 H 0.605619 -0.043043 -0.007548 0.001589 -0.022208 -0.002422 8 H -0.043043 0.611773 0.002040 -0.000049 -0.009310 -0.000850 9 C -0.007548 0.002040 4.799251 0.388663 0.548202 -0.027667 10 H 0.001589 -0.000049 0.388663 0.645649 -0.051798 -0.008010 11 C -0.022208 -0.009310 0.548202 -0.051798 4.987718 0.369337 12 H -0.002422 -0.000850 -0.027667 -0.008010 0.369337 0.611773 13 H 0.002429 -0.002422 -0.033492 0.005761 0.386604 -0.043043 14 C -0.000289 0.000613 0.548234 -0.051797 -0.051012 0.005428 15 H 0.000074 -0.000044 -0.033492 0.005761 -0.008663 -0.000110 16 H -0.000044 -0.000001 -0.027666 -0.008009 0.005427 -0.000222 13 14 15 16 1 C -0.007548 -0.038972 -0.007552 0.002040 2 H 0.001589 -0.001228 0.001590 -0.000049 3 C -0.000289 0.147028 -0.022212 -0.009311 4 H -0.000044 -0.009311 -0.002422 -0.000852 5 H 0.000074 -0.022212 0.002430 -0.002422 6 C -0.022208 -0.021818 -0.000289 0.000613 7 H 0.002429 -0.000289 0.000074 -0.000044 8 H -0.002422 0.000613 -0.000044 -0.000001 9 C -0.033492 0.548234 -0.033492 -0.027666 10 H 0.005761 -0.051797 0.005761 -0.008009 11 C 0.386604 -0.051012 -0.008663 0.005427 12 H -0.043043 0.005428 -0.000110 -0.000222 13 H 0.605619 -0.008663 0.004824 -0.000110 14 C -0.008663 4.987741 0.386605 0.369337 15 H 0.004824 0.386605 0.605615 -0.043039 16 H -0.000110 0.369337 -0.043039 0.611763 Mulliken charges: 1 1 C -0.021171 2 H 0.073605 3 C -0.239681 4 H 0.102545 5 H 0.110925 6 C -0.239682 7 H 0.110922 8 H 0.102538 9 C -0.021171 10 H 0.073604 11 C -0.239682 12 H 0.102538 13 H 0.110922 14 C -0.239681 15 H 0.110925 16 H 0.102545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052433 3 C -0.026211 6 C -0.026222 9 C 0.052434 11 C -0.026222 14 C -0.026211 APT charges: 1 1 C -0.193905 2 H 0.010130 3 C 0.119366 4 H -0.000565 5 H -0.026906 6 C 0.119382 7 H -0.026916 8 H -0.000587 9 C -0.193904 10 H 0.010130 11 C 0.119382 12 H -0.000587 13 H -0.026916 14 C 0.119366 15 H -0.026906 16 H -0.000565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183774 3 C 0.091895 6 C 0.091879 9 C -0.183774 11 C 0.091879 14 C 0.091895 Electronic spatial extent (au): = 572.9230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2584 YY= -35.5142 ZZ= -36.4067 XY= 0.0000 XZ= 1.6270 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1986 YY= 2.5456 ZZ= 1.6531 XY= 0.0000 XZ= 1.6270 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0020 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.2239 YYYY= -319.7955 ZZZZ= -91.7487 XXXY= 0.0000 XXXZ= 9.9933 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.3776 ZZZY= 0.0000 XXYY= -111.8060 XXZZ= -73.6983 YYZZ= -70.7627 XXYZ= 0.0000 YYXZ= 3.2422 ZZXY= 0.0000 N-N= 2.303268006306D+02 E-N=-1.002847195605D+03 KE= 2.322231626396D+02 Exact polarizability: 73.231 0.000 76.891 5.903 0.000 53.890 Approx polarizability: 136.063 0.000 122.398 14.066 0.000 80.527 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 --- -572.1131 -0.0008 0.0005 0.0007 5.8942 11.4211 Low frequencies --- 15.6059 193.8738 254.2806 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.9645827 1.9161901 0.3788074 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 -- -572.1131 193.8738 254.2795 Red. masses -- 10.4162 2.1644 7.9427 Frc consts -- 2.0087 0.0479 0.3026 IR Inten -- 0.0097 0.8328 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.15 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 11 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 13 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 16 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 373.9686 384.1175 439.3968 Red. masses -- 1.9653 4.3149 1.7862 Frc consts -- 0.1619 0.3751 0.2032 IR Inten -- 3.6571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.15 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.15 0.14 -0.06 -0.07 -0.04 -0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.35 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.35 -0.08 8 1 -0.03 0.02 -0.18 0.15 0.14 0.06 -0.07 0.04 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.15 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.15 -0.14 0.06 0.07 0.04 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.35 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.35 0.08 16 1 -0.03 0.02 -0.18 -0.15 -0.14 -0.06 0.07 -0.04 0.27 7 8 9 A A A Frequencies -- 484.7021 511.6525 778.4352 Red. masses -- 1.5459 2.7545 1.3878 Frc consts -- 0.2140 0.4249 0.4955 IR Inten -- 1.4093 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.38 0.00 0.08 0.58 0.00 -0.12 0.45 0.00 -0.17 3 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.28 -0.01 -0.16 5 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.13 0.07 0.03 6 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.13 -0.07 0.03 8 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.28 0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.38 0.00 0.08 -0.58 0.00 0.12 -0.45 0.00 0.17 11 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.28 0.01 0.16 13 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.13 -0.07 -0.03 14 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.13 0.07 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.28 -0.01 0.16 10 11 12 A A A Frequencies -- 788.7762 823.0606 874.7311 Red. masses -- 1.7080 1.1631 1.1123 Frc consts -- 0.6261 0.4642 0.5014 IR Inten -- 149.7646 0.0001 30.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.38 0.00 0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 -0.34 -0.03 0.11 -0.19 0.11 0.26 -0.40 0.00 0.22 5 1 0.12 -0.04 -0.02 0.28 -0.20 -0.07 -0.11 -0.11 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 0.12 0.04 -0.02 -0.28 -0.20 0.07 0.11 -0.11 -0.01 8 1 -0.34 0.03 0.12 0.19 0.11 -0.26 0.40 0.00 -0.22 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.38 0.00 0.19 0.00 0.07 0.00 0.00 -0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 -0.34 -0.03 0.12 0.19 -0.11 -0.26 -0.40 0.00 0.22 13 1 0.12 -0.04 -0.02 -0.28 0.20 0.07 -0.11 -0.11 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 0.12 0.04 -0.02 0.28 0.20 -0.07 0.11 -0.11 -0.01 16 1 -0.34 0.03 0.11 -0.19 -0.11 0.26 0.40 0.00 -0.22 13 14 15 A A A Frequencies -- 932.4980 986.8547 987.6214 Red. masses -- 1.2601 1.6175 1.1742 Frc consts -- 0.6456 0.9281 0.6748 IR Inten -- 0.6293 0.0000 21.8938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 -0.02 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.44 0.00 -0.14 3 6 0.01 0.00 0.07 -0.03 -0.09 0.03 -0.01 0.04 -0.03 4 1 -0.17 -0.18 -0.16 0.26 -0.13 -0.26 -0.18 0.07 0.18 5 1 -0.22 0.29 0.09 0.08 0.09 -0.01 0.24 -0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 0.09 0.03 -0.01 -0.04 -0.03 7 1 0.22 0.29 -0.09 0.08 -0.09 -0.01 0.25 0.07 -0.05 8 1 0.17 -0.18 0.16 0.26 0.13 -0.26 -0.19 -0.07 0.18 9 6 0.00 -0.03 0.00 -0.09 0.00 0.02 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.44 0.00 -0.14 11 6 0.01 0.00 0.07 0.03 0.09 -0.03 -0.01 0.04 -0.03 12 1 -0.17 -0.18 -0.16 -0.26 0.13 0.26 -0.19 0.07 0.18 13 1 -0.22 0.29 0.09 -0.08 -0.09 0.01 0.24 -0.07 -0.05 14 6 -0.01 0.00 -0.07 0.03 -0.09 -0.03 -0.01 -0.04 -0.03 15 1 0.22 0.29 -0.09 -0.08 0.09 0.01 0.24 0.07 -0.05 16 1 0.17 -0.18 0.16 -0.26 -0.13 0.26 -0.18 -0.07 0.18 16 17 18 A A A Frequencies -- 991.7651 1033.2100 1038.0699 Red. masses -- 1.0422 1.6302 1.0398 Frc consts -- 0.6039 1.0253 0.6602 IR Inten -- 0.0003 0.2814 1.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 0.00 2 1 0.00 -0.27 0.00 -0.16 0.00 0.01 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.01 0.01 0.02 4 1 0.26 0.16 0.08 0.33 0.30 0.12 0.20 0.10 0.03 5 1 -0.24 -0.24 0.03 0.08 -0.04 0.01 -0.40 -0.14 0.09 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.01 0.01 -0.02 7 1 0.23 -0.24 -0.03 0.08 0.04 0.01 0.40 -0.14 -0.09 8 1 -0.26 0.16 -0.08 0.33 -0.30 0.12 -0.20 0.10 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 0.00 10 1 0.00 0.27 0.00 -0.16 0.00 0.01 0.00 -0.16 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.01 0.01 0.02 12 1 -0.26 -0.16 -0.08 0.33 0.30 0.12 0.20 0.10 0.03 13 1 0.23 0.24 -0.03 0.08 -0.04 0.01 -0.40 -0.14 0.09 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.01 0.01 -0.02 15 1 -0.24 0.24 0.03 0.08 0.04 0.01 0.40 -0.14 -0.09 16 1 0.26 -0.16 0.08 0.33 -0.30 0.12 -0.20 0.10 -0.03 19 20 21 A A A Frequencies -- 1044.9857 1110.8798 1114.7606 Red. masses -- 1.2996 1.2314 1.1982 Frc consts -- 0.8362 0.8953 0.8773 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 -0.04 2 1 0.06 0.00 0.01 0.00 0.03 0.00 -0.28 0.00 0.07 3 6 0.02 -0.08 0.00 -0.06 -0.02 0.02 0.02 0.04 0.04 4 1 -0.36 -0.25 -0.07 0.35 0.08 -0.09 0.10 0.06 0.01 5 1 -0.21 0.02 0.03 0.32 0.06 -0.04 -0.42 0.01 0.12 6 6 0.02 0.08 0.00 0.06 -0.02 -0.02 0.02 -0.04 0.04 7 1 -0.21 -0.02 0.03 -0.32 0.06 0.04 -0.42 -0.01 0.11 8 1 -0.36 0.25 -0.07 -0.35 0.08 0.09 0.10 -0.06 0.01 9 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.04 10 1 -0.06 0.00 -0.01 0.00 -0.03 0.00 0.28 0.00 -0.07 11 6 -0.02 0.08 0.00 0.06 0.02 -0.02 -0.02 -0.04 -0.04 12 1 0.36 0.25 0.07 -0.35 -0.08 0.09 -0.10 -0.06 -0.01 13 1 0.21 -0.02 -0.03 -0.32 -0.06 0.04 0.42 -0.01 -0.11 14 6 -0.02 -0.08 0.00 -0.06 0.02 0.02 -0.02 0.04 -0.04 15 1 0.21 0.02 -0.03 0.32 -0.06 -0.04 0.42 0.01 -0.12 16 1 0.36 -0.25 0.07 0.35 -0.08 -0.09 -0.10 0.06 -0.01 22 23 24 A A A Frequencies -- 1143.5537 1254.2718 1265.0547 Red. masses -- 1.3919 1.4052 1.9170 Frc consts -- 1.0724 1.3025 1.8076 IR Inten -- 0.5549 1.2794 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.00 0.09 0.00 0.08 0.00 0.15 2 1 0.04 0.00 -0.02 0.00 0.55 0.00 0.04 0.00 0.17 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.02 -0.08 4 1 0.18 -0.07 -0.16 -0.09 -0.07 -0.03 0.12 0.08 0.03 5 1 0.40 0.11 -0.06 -0.17 -0.21 -0.02 -0.19 -0.40 -0.03 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.02 -0.08 7 1 0.40 -0.11 -0.06 0.17 -0.21 0.02 -0.19 0.40 -0.03 8 1 0.18 0.07 -0.16 0.09 -0.07 0.03 0.12 -0.08 0.03 9 6 0.03 0.00 -0.02 0.00 0.09 0.00 -0.08 0.00 -0.15 10 1 0.04 0.00 -0.02 0.00 0.55 0.00 -0.04 0.00 -0.17 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.02 0.08 12 1 0.18 -0.07 -0.16 -0.09 -0.07 -0.03 -0.12 -0.08 -0.03 13 1 0.40 0.11 -0.06 -0.17 -0.21 -0.02 0.19 0.40 0.03 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.02 0.08 15 1 0.40 -0.11 -0.06 0.17 -0.21 0.02 0.19 -0.40 0.03 16 1 0.18 0.07 -0.16 0.09 -0.07 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1291.2245 1294.6157 1430.3810 Red. masses -- 1.2753 2.0328 1.3829 Frc consts -- 1.2528 2.0074 1.6671 IR Inten -- 0.0000 1.8290 0.7291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.08 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.44 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.21 0.06 -0.05 -0.10 -0.20 -0.25 5 1 0.08 0.20 0.03 -0.09 -0.39 -0.05 0.03 -0.18 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.09 0.20 -0.04 -0.09 0.39 -0.05 -0.03 -0.18 -0.02 8 1 0.05 0.02 -0.05 0.21 -0.06 -0.05 0.10 -0.20 0.25 9 6 0.00 0.05 0.00 0.08 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.44 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.21 0.06 -0.05 -0.10 -0.20 -0.25 13 1 -0.09 -0.20 -0.04 -0.09 -0.39 -0.05 0.03 -0.18 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.08 -0.20 0.03 -0.09 0.39 -0.05 -0.03 -0.18 -0.02 16 1 -0.05 -0.02 0.05 0.21 -0.06 -0.05 0.10 -0.20 0.25 28 29 30 A A A Frequencies -- 1460.5007 1537.8557 1538.5428 Red. masses -- 1.2126 1.2724 1.2480 Frc consts -- 1.5240 1.7730 1.7406 IR Inten -- 0.0000 7.2486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.25 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 8 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.25 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1548.5517 1606.9054 3125.2670 Red. masses -- 1.6824 3.0999 1.0587 Frc consts -- 2.3771 4.7160 6.0925 IR Inten -- 0.0007 0.0000 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 2 1 0.00 -0.23 0.00 0.00 0.34 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.04 0.00 -0.03 -0.02 4 1 -0.01 0.06 0.28 -0.03 0.00 -0.21 -0.11 0.31 -0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.04 0.00 -0.03 0.02 7 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 8 1 0.01 0.06 -0.28 0.03 0.00 0.21 0.11 0.30 0.16 9 6 0.00 0.12 0.00 0.00 0.24 0.00 0.00 0.00 0.00 10 1 0.00 -0.23 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.04 0.00 0.03 0.02 12 1 -0.01 0.06 0.28 0.03 0.00 0.21 0.11 -0.30 0.16 13 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.04 0.00 0.03 -0.02 15 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 16 1 0.01 0.06 -0.28 -0.03 0.00 -0.21 -0.11 -0.31 -0.16 34 35 36 A A A Frequencies -- 3126.2269 3129.0130 3129.8002 Red. masses -- 1.0585 1.0575 1.0594 Frc consts -- 6.0952 6.0999 6.1145 IR Inten -- 23.7996 48.6109 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.19 0.00 0.00 0.00 -0.10 0.00 -0.25 3 6 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 4 1 -0.11 0.31 -0.16 0.12 -0.30 0.16 0.11 -0.29 0.15 5 1 0.05 0.01 0.29 -0.05 -0.02 -0.35 -0.05 -0.01 -0.29 6 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 7 1 0.05 -0.02 0.30 0.05 -0.02 0.34 -0.05 0.02 -0.30 8 1 -0.12 -0.32 -0.16 -0.11 -0.29 -0.15 0.12 0.30 0.15 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.19 0.00 0.00 0.00 0.10 0.00 0.25 11 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 1 -0.12 0.32 -0.16 0.11 -0.29 0.15 -0.12 0.30 -0.15 13 1 0.05 0.02 0.30 -0.05 -0.02 -0.34 0.05 0.02 0.30 14 6 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.05 -0.01 0.29 0.05 -0.02 0.35 0.05 -0.01 0.29 16 1 -0.11 -0.31 -0.16 -0.12 -0.30 -0.16 -0.11 -0.29 -0.15 37 38 39 A A A Frequencies -- 3142.3634 3143.3051 3199.1548 Red. masses -- 1.0889 1.0872 1.1150 Frc consts -- 6.3350 6.3287 6.7236 IR Inten -- 20.2723 0.0000 9.5284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.61 0.23 0.00 0.59 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.01 -0.03 0.02 0.02 -0.06 0.03 0.11 -0.30 0.14 5 1 -0.03 -0.01 -0.18 -0.03 -0.01 -0.20 0.05 0.03 0.35 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.03 0.01 -0.18 -0.03 0.01 -0.20 -0.05 0.03 -0.35 8 1 0.01 0.03 0.02 0.02 0.06 0.03 -0.11 -0.30 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.61 -0.23 0.00 -0.59 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.02 0.06 -0.03 0.11 -0.30 0.14 13 1 -0.03 -0.01 -0.18 0.03 0.01 0.20 0.05 0.03 0.35 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.03 0.01 -0.18 0.03 -0.01 0.20 -0.05 0.03 -0.35 16 1 0.01 0.03 0.02 -0.02 -0.06 -0.03 -0.11 -0.30 -0.14 40 41 42 A A A Frequencies -- 3202.2368 3202.9285 3204.8158 Red. masses -- 1.1146 1.1140 1.1123 Frc consts -- 6.7343 6.7333 6.7313 IR Inten -- 0.0000 0.0000 55.3831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.11 -0.29 0.14 -0.11 0.29 -0.14 -0.10 0.28 -0.13 5 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 8 1 0.11 0.29 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.14 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.29 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.14 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.05 0.03 -0.34 -0.05 0.03 -0.36 -0.05 0.03 -0.35 16 1 -0.11 -0.29 -0.14 -0.11 -0.29 -0.14 -0.10 -0.28 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.55879 447.32103 737.42428 X 0.99990 0.00000 0.01402 Y 0.00000 1.00000 0.00000 Z -0.01402 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21677 0.19363 0.11745 Rotational constants (GHZ): 4.51684 4.03455 2.44736 1 imaginary frequencies ignored. Zero-point vibrational energy 371585.3 (Joules/Mol) 88.81101 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 278.94 365.85 538.06 552.66 632.19 (Kelvin) 697.38 736.15 1119.99 1134.87 1184.20 1258.54 1341.65 1419.86 1420.97 1426.93 1486.56 1493.55 1503.50 1598.31 1603.89 1645.32 1804.62 1820.13 1857.78 1862.66 2058.00 2101.33 2212.63 2213.62 2228.02 2311.98 4496.56 4497.94 4501.95 4503.08 4521.15 4522.51 4602.86 4607.30 4608.29 4611.01 Zero-point correction= 0.141529 (Hartree/Particle) Thermal correction to Energy= 0.147500 Thermal correction to Enthalpy= 0.148444 Thermal correction to Gibbs Free Energy= 0.112598 Sum of electronic and zero-point Energies= -234.430432 Sum of electronic and thermal Energies= -234.424462 Sum of electronic and thermal Enthalpies= -234.423518 Sum of electronic and thermal Free Energies= -234.459363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.557 23.481 75.443 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.380 Vibrational 90.780 17.520 9.934 Vibration 1 0.635 1.848 2.190 Vibration 2 0.665 1.756 1.701 Vibration 3 0.745 1.526 1.063 Vibration 4 0.753 1.504 1.023 Vibration 5 0.799 1.384 0.829 Vibration 6 0.841 1.284 0.697 Vibration 7 0.867 1.224 0.630 Q Log10(Q) Ln(Q) Total Bot 0.161592D-51 -51.791581 -119.254522 Total V=0 0.202893D+14 13.307267 30.641115 Vib (Bot) 0.425419D-64 -64.371183 -148.220127 Vib (Bot) 1 0.103086D+01 0.013198 0.030389 Vib (Bot) 2 0.765981D+00 -0.115782 -0.266598 Vib (Bot) 3 0.485506D+00 -0.313805 -0.722563 Vib (Bot) 4 0.469344D+00 -0.328508 -0.756419 Vib (Bot) 5 0.393617D+00 -0.404926 -0.932377 Vib (Bot) 6 0.343656D+00 -0.463876 -1.068114 Vib (Bot) 7 0.317883D+00 -0.497732 -1.146071 Vib (V=0) 0.534152D+01 0.727665 1.675510 Vib (V=0) 1 0.164571D+01 0.216355 0.498175 Vib (V=0) 2 0.141473D+01 0.150673 0.346937 Vib (V=0) 3 0.119693D+01 0.078070 0.179763 Vib (V=0) 4 0.118577D+01 0.074001 0.170395 Vib (V=0) 5 0.113634D+01 0.055510 0.127817 Vib (V=0) 6 0.110671D+01 0.044035 0.101393 Vib (V=0) 7 0.109249D+01 0.038419 0.088464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129959D+06 5.113805 11.774971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001099 0.000014490 -0.000017307 2 1 -0.000000263 -0.000000068 -0.000001278 3 6 -0.000023075 -0.000009767 0.000009302 4 1 0.000000298 0.000005915 0.000003292 5 1 -0.000002760 0.000008211 -0.000000379 6 6 0.000023540 -0.000009720 0.000007397 7 1 -0.000001104 -0.000002841 0.000002998 8 1 0.000002261 -0.000001568 -0.000003013 9 6 0.000001095 -0.000014409 0.000017315 10 1 -0.000000270 0.000000089 0.000001250 11 6 0.000023489 0.000009644 -0.000007377 12 1 0.000002255 0.000001567 0.000003000 13 1 -0.000001100 0.000002857 -0.000002999 14 6 -0.000023003 0.000009716 -0.000009277 15 1 -0.000002765 -0.000008201 0.000000378 16 1 0.000000304 -0.000005913 -0.000003303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023540 RMS 0.000009311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027824 RMS 0.000006453 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 --- -0.04122 0.00458 0.00716 0.00923 0.01155 Eigenvalues --- 0.01526 0.02387 0.02521 0.03787 0.03934 Eigenvalues --- 0.04180 0.04451 0.05131 0.05258 0.05353 Eigenvalues --- 0.05577 0.05640 0.05715 0.05923 0.07003 Eigenvalues --- 0.07017 0.07358 0.08444 0.10471 0.11405 Eigenvalues --- 0.13648 0.14773 0.15124 0.34224 0.34799 Eigenvalues --- 0.34918 0.35110 0.35182 0.35278 0.35308 Eigenvalues --- 0.35479 0.35537 0.35620 0.35777 0.41768 Eigenvalues --- 0.45067 0.47256 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R3 R12 1 -0.56818 0.56810 0.11267 0.11267 -0.11265 R2 D4 D42 D11 D35 1 -0.11265 0.10658 0.10658 0.10654 0.10654 Angle between quadratic step and forces= 71.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009732 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R2 2.65610 0.00003 0.00000 0.00009 0.00009 2.65619 R3 2.65614 0.00003 0.00000 0.00005 0.00005 2.65619 R4 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 R5 2.05513 0.00000 0.00000 0.00000 0.00000 2.05514 R6 3.75300 0.00001 0.00000 -0.00016 -0.00016 3.75284 R7 2.05513 0.00000 0.00000 0.00001 0.00001 2.05514 R8 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 R9 3.75300 -0.00001 0.00000 -0.00016 -0.00016 3.75284 R10 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R11 2.65614 0.00003 0.00000 0.00005 0.00005 2.65619 R12 2.65610 0.00003 0.00000 0.00009 0.00009 2.65619 R13 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 R14 2.05513 0.00000 0.00000 0.00001 0.00001 2.05514 R15 2.05513 0.00000 0.00000 0.00000 0.00000 2.05514 R16 2.05750 0.00000 0.00000 0.00001 0.00001 2.05750 A1 2.05404 0.00000 0.00000 -0.00001 -0.00001 2.05403 A2 2.05404 0.00000 0.00000 -0.00001 -0.00001 2.05403 A3 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A4 2.06668 0.00000 0.00000 -0.00007 -0.00007 2.06661 A5 2.06153 0.00000 0.00000 -0.00004 -0.00004 2.06150 A6 1.80402 0.00000 0.00000 0.00004 0.00004 1.80406 A7 1.96787 0.00000 0.00000 -0.00007 -0.00007 1.96780 A8 1.78383 0.00001 0.00000 0.00013 0.00013 1.78397 A9 1.69847 0.00001 0.00000 0.00011 0.00011 1.69858 A10 2.06150 0.00000 0.00000 -0.00001 -0.00001 2.06150 A11 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 A12 1.80407 0.00000 0.00000 -0.00001 -0.00001 1.80406 A13 1.96778 0.00000 0.00000 0.00002 0.00002 1.96780 A14 1.69857 0.00000 0.00000 0.00001 0.00001 1.69858 A15 1.78399 0.00000 0.00000 -0.00003 -0.00003 1.78397 A16 2.05404 0.00000 0.00000 -0.00001 -0.00001 2.05403 A17 2.05404 0.00000 0.00000 -0.00001 -0.00001 2.05403 A18 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A19 1.80407 0.00000 0.00000 -0.00001 -0.00001 1.80406 A20 1.78399 0.00000 0.00000 -0.00003 -0.00003 1.78397 A21 1.69857 0.00000 0.00000 0.00001 0.00001 1.69858 A22 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 A23 2.06150 0.00000 0.00000 -0.00001 -0.00001 2.06150 A24 1.96778 0.00000 0.00000 0.00002 0.00002 1.96780 A25 1.80402 0.00000 0.00000 0.00004 0.00004 1.80406 A26 1.69847 0.00001 0.00000 0.00011 0.00011 1.69858 A27 1.78383 0.00001 0.00000 0.00013 0.00013 1.78397 A28 2.06153 0.00000 0.00000 -0.00004 -0.00004 2.06150 A29 2.06668 0.00000 0.00000 -0.00007 -0.00007 2.06661 A30 1.96787 0.00000 0.00000 -0.00007 -0.00007 1.96780 D1 -0.38287 0.00000 0.00000 -0.00011 -0.00011 -0.38298 D2 -2.86053 0.00000 0.00000 0.00019 0.00019 -2.86034 D3 1.57295 0.00000 0.00000 0.00004 0.00004 1.57299 D4 -3.10116 0.00000 0.00000 -0.00007 -0.00007 -3.10123 D5 0.70437 0.00000 0.00000 0.00023 0.00023 0.70460 D6 -1.14534 0.00000 0.00000 0.00009 0.00009 -1.14525 D7 2.86028 0.00000 0.00000 0.00006 0.00006 2.86034 D8 0.38295 0.00000 0.00000 0.00003 0.00003 0.38298 D9 -1.57306 0.00000 0.00000 0.00006 0.00007 -1.57299 D10 -0.70462 0.00000 0.00000 0.00001 0.00001 -0.70460 D11 3.10124 0.00000 0.00000 -0.00002 -0.00002 3.10123 D12 1.14523 0.00000 0.00000 0.00002 0.00002 1.14525 D13 0.94338 0.00000 0.00000 -0.00014 -0.00014 0.94325 D14 -1.17293 0.00000 0.00000 -0.00015 -0.00015 -1.17308 D15 3.09864 0.00000 0.00000 -0.00014 -0.00014 3.09849 D16 3.09864 0.00000 0.00000 -0.00014 -0.00014 3.09849 D17 0.98233 0.00000 0.00000 -0.00016 -0.00016 0.98217 D18 -1.02930 0.00000 0.00000 -0.00015 -0.00015 -1.02945 D19 -1.17293 0.00000 0.00000 -0.00015 -0.00015 -1.17308 D20 2.99395 0.00000 0.00000 -0.00016 -0.00016 2.99378 D21 0.98233 0.00000 0.00000 -0.00016 -0.00016 0.98217 D22 -0.94313 0.00000 0.00000 -0.00012 -0.00012 -0.94325 D23 -3.09839 0.00000 0.00000 -0.00010 -0.00010 -3.09849 D24 1.17320 0.00000 0.00000 -0.00012 -0.00012 1.17308 D25 1.17320 0.00000 0.00000 -0.00012 -0.00012 1.17308 D26 -0.98206 0.00000 0.00000 -0.00010 -0.00010 -0.98217 D27 -2.99366 0.00000 0.00000 -0.00012 -0.00012 -2.99378 D28 -3.09839 0.00000 0.00000 -0.00010 -0.00010 -3.09849 D29 1.02953 0.00000 0.00000 -0.00008 -0.00008 1.02945 D30 -0.98206 0.00000 0.00000 -0.00010 -0.00010 -0.98217 D31 -1.57306 0.00000 0.00000 0.00007 0.00007 -1.57299 D32 0.38295 0.00000 0.00000 0.00003 0.00003 0.38298 D33 2.86028 0.00000 0.00000 0.00006 0.00006 2.86034 D34 1.14523 0.00000 0.00000 0.00002 0.00002 1.14525 D35 3.10124 0.00000 0.00000 -0.00002 -0.00002 3.10123 D36 -0.70462 0.00000 0.00000 0.00001 0.00001 -0.70460 D37 1.57295 0.00000 0.00000 0.00004 0.00004 1.57299 D38 -2.86053 0.00000 0.00000 0.00019 0.00019 -2.86034 D39 -0.38287 0.00000 0.00000 -0.00011 -0.00011 -0.38298 D40 -1.14534 0.00000 0.00000 0.00009 0.00009 -1.14525 D41 0.70437 0.00000 0.00000 0.00023 0.00023 0.70460 D42 -3.10116 0.00000 0.00000 -0.00007 -0.00007 -3.10123 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-8.405225D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4055 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4056 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,14) 1.986 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0888 -DE/DX = 0.0 ! ! R9 R(6,11) 1.986 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4056 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4055 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0875 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0875 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6876 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6876 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.1563 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.4119 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1171 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.3627 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.7509 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.2062 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.3152 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.1153 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.4079 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.3655 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.7457 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.321 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.2152 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6876 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6876 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.1563 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.3655 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.2152 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.321 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.4079 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.1153 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.7457 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.3627 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.3152 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.2062 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.1171 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.4119 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.7509 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -21.9368 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.8961 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 90.1233 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6832 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 40.3574 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.6232 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.882 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 21.9417 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -90.1295 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -40.3715 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6882 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.617 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0519 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.2038 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5388 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5388 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.2831 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9744 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.2038 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.5406 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.2831 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0375 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5248 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.2192 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.2192 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.2681 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.5241 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5248 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9878 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.2681 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -90.1295 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 21.9417 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.882 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.617 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6882 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -40.3715 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 90.1233 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.8961 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -21.9367 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.6232 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 40.3574 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 12:32:26 2017.