Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5884. 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 15-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attem pt 2 15-10\chairguessHFoptimize.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.79567 0.44892 0. C -0.65198 -0.12966 -0.53412 C 0.52133 -0.34468 0.17664 H -0.67654 -0.43113 -1.56637 H -1.82906 0.76924 1.02456 H -2.67783 0.59321 -0.59214 H 1.37847 -0.79612 -0.2829 H 0.60369 -0.064 1.21002 C 1.20186 1.77495 -0.40745 C 0.05817 2.35353 0.12667 C -1.11513 2.56855 -0.58409 H 0.08273 2.65499 1.15891 H 1.23525 1.45462 -1.43201 H 2.08403 1.63065 0.18469 H -1.97228 3.01998 -0.12455 H -1.19749 2.28787 -1.61747 Add virtual bond connecting atoms C9 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C11 and C1 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.3015 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3015 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.074 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.0722 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.1212 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 92.4405 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 88.6597 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 88.807 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.3054 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 117.8473 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 121.4197 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 88.7012 calculate D2E/DX2 analytically ! ! A13 A(7,3,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,3,9) 92.4421 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 88.9012 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 92.4405 calculate D2E/DX2 analytically ! ! A17 A(3,9,13) 88.6597 calculate D2E/DX2 analytically ! ! A18 A(3,9,14) 88.807 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 121.1212 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 121.4197 calculate D2E/DX2 analytically ! ! A21 A(13,9,14) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 124.3054 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 117.8473 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 117.8473 calculate D2E/DX2 analytically ! ! A25 A(1,11,10) 88.7012 calculate D2E/DX2 analytically ! ! A26 A(1,11,15) 92.4421 calculate D2E/DX2 analytically ! ! A27 A(1,11,16) 88.9012 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 121.4197 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 121.1212 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 89.9075 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,4) -90.0925 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,10) -55.7161 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,15) -177.1117 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,16) 65.4495 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,10) 65.3793 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,15) -56.0163 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,16) -173.4552 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,10) -177.1155 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,15) 61.4889 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,16) -55.95 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -87.9315 calculate D2E/DX2 analytically ! ! D19 D(4,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(4,2,3,9) 92.0685 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) 55.7161 calculate D2E/DX2 analytically ! ! D23 D(2,3,9,13) -65.3793 calculate D2E/DX2 analytically ! ! D24 D(2,3,9,14) 177.1155 calculate D2E/DX2 analytically ! ! D25 D(7,3,9,10) 177.1117 calculate D2E/DX2 analytically ! ! D26 D(7,3,9,13) 56.0163 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,14) -61.4889 calculate D2E/DX2 analytically ! ! D28 D(8,3,9,10) -65.4495 calculate D2E/DX2 analytically ! ! D29 D(8,3,9,13) 173.4552 calculate D2E/DX2 analytically ! ! D30 D(8,3,9,14) 55.95 calculate D2E/DX2 analytically ! ! D31 D(3,9,10,11) -89.9075 calculate D2E/DX2 analytically ! ! D32 D(3,9,10,12) 90.0925 calculate D2E/DX2 analytically ! ! D33 D(13,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(13,9,10,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,1) 87.9315 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,1) -92.0685 calculate D2E/DX2 analytically ! ! D41 D(12,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(12,10,11,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795666 0.448916 0.000000 2 6 0 -0.651977 -0.129665 -0.534124 3 6 0 0.521330 -0.344682 0.176640 4 1 0 -0.676537 -0.431126 -1.566368 5 1 0 -1.829059 0.769244 1.024556 6 1 0 -2.677832 0.593215 -0.592139 7 1 0 1.378474 -0.796118 -0.282901 8 1 0 0.603686 -0.064000 1.210020 9 6 0 1.201862 1.774950 -0.407454 10 6 0 0.058173 2.353531 0.126671 11 6 0 -1.115134 2.568548 -0.584093 12 1 0 0.082733 2.654993 1.158915 13 1 0 1.235255 1.454622 -1.432010 14 1 0 2.084028 1.630652 0.184685 15 1 0 -1.972278 3.019985 -0.124553 16 1 0 -1.197490 2.287866 -1.617474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 C 2.455497 1.388549 0.000000 4 H 2.116704 1.075644 2.116704 0.000000 5 H 1.073983 2.150126 2.735712 3.079300 0.000000 6 H 1.072226 2.151745 3.421302 2.450220 1.834422 7 H 3.421302 2.151745 1.072226 2.450220 3.801062 8 H 2.735712 2.150126 1.073983 3.079300 2.578166 9 C 3.302961 2.660887 2.301549 3.120615 3.499796 10 C 2.660887 2.665938 2.738132 3.340733 2.622558 11 C 2.301549 2.738132 3.426899 3.186735 2.516930 12 H 3.120615 3.340733 3.186735 4.186620 2.688689 13 H 3.499796 2.622558 2.516930 2.688689 3.986788 14 H 4.059880 3.331835 2.518736 3.864950 4.093855 15 H 2.580135 3.439656 4.198783 3.958275 2.531165 16 H 2.521065 2.704752 3.619875 2.768921 3.112139 6 7 8 9 10 6 H 0.000000 7 H 4.298778 0.000000 8 H 3.801062 1.834422 0.000000 9 C 4.059880 2.580135 2.521065 0.000000 10 C 3.331835 3.439656 2.704752 1.388549 0.000000 11 C 2.518736 4.198783 3.619875 2.455497 1.388549 12 H 3.864950 3.958275 2.768921 2.116704 1.075644 13 H 4.093855 2.531165 3.112139 1.073983 2.150126 14 H 4.935082 2.570147 2.472765 1.072226 2.151745 15 H 2.570147 5.080871 4.234104 3.421302 2.151745 16 H 2.472765 4.234104 4.095147 2.735712 2.150126 11 12 13 14 15 11 C 0.000000 12 H 2.116704 0.000000 13 H 2.735712 3.079300 0.000000 14 H 3.421302 2.450220 1.834422 0.000000 15 H 1.072226 2.450220 3.801062 4.298778 0.000000 16 H 1.073983 3.079300 2.578166 3.801062 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498764 -0.663017 0.203727 2 6 0 -0.355075 -1.241598 -0.330398 3 6 0 0.818232 -1.456615 0.380366 4 1 0 -0.379635 -1.543060 -1.362641 5 1 0 -1.532157 -0.342689 1.228283 6 1 0 -2.380930 -0.518719 -0.388412 7 1 0 1.675376 -1.908051 -0.079174 8 1 0 0.900588 -1.175933 1.413747 9 6 0 1.498764 0.663017 -0.203727 10 6 0 0.355075 1.241598 0.330398 11 6 0 -0.818232 1.456615 -0.380366 12 1 0 0.379635 1.543060 1.362641 13 1 0 1.532157 0.342689 -1.228283 14 1 0 2.380930 0.518719 0.388412 15 1 0 -1.675376 1.908051 0.079174 16 1 0 -0.900588 1.175933 -1.413747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4163668 3.8199522 2.3890459 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4538196518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.88D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579455480 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.05D-02 8.65D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.51D-03 2.58D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.70D-05 2.15D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.24D-07 1.17D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.84D-09 1.62D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.99D-11 1.51D-06. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.41D-13 2.00D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.57D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 170 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17420 -11.17391 -11.16862 -11.16846 -11.15731 Alpha occ. eigenvalues -- -11.15689 -1.09022 -1.03125 -0.94259 -0.87654 Alpha occ. eigenvalues -- -0.75839 -0.75409 -0.65258 -0.63998 -0.61070 Alpha occ. eigenvalues -- -0.58241 -0.53958 -0.51987 -0.50059 -0.50001 Alpha occ. eigenvalues -- -0.47985 -0.30178 -0.26878 Alpha virt. eigenvalues -- 0.11745 0.19926 0.26848 0.27519 0.28009 Alpha virt. eigenvalues -- 0.29989 0.33379 0.33512 0.37119 0.37481 Alpha virt. eigenvalues -- 0.38516 0.38640 0.42341 0.52778 0.55613 Alpha virt. eigenvalues -- 0.57783 0.60809 0.88475 0.88727 0.90319 Alpha virt. eigenvalues -- 0.94530 0.97154 1.01288 1.04837 1.04923 Alpha virt. eigenvalues -- 1.05285 1.08739 1.09105 1.14786 1.16628 Alpha virt. eigenvalues -- 1.21674 1.29352 1.30827 1.32231 1.34896 Alpha virt. eigenvalues -- 1.35575 1.37345 1.41386 1.41775 1.42903 Alpha virt. eigenvalues -- 1.48219 1.55673 1.59945 1.63940 1.72069 Alpha virt. eigenvalues -- 1.77906 1.79739 2.11957 2.15152 2.25073 Alpha virt. eigenvalues -- 2.66619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326128 0.456815 -0.092711 -0.038087 0.398666 0.392509 2 C 0.456815 5.302166 0.453438 0.404211 -0.051123 -0.046522 3 C -0.092711 0.453438 5.312070 -0.038762 0.001510 0.002346 4 H -0.038087 0.404211 -0.038762 0.454797 0.001863 -0.001336 5 H 0.398666 -0.051123 0.001510 0.001863 0.460312 -0.020849 6 H 0.392509 -0.046522 0.002346 -0.001336 -0.020849 0.456558 7 H 0.002336 -0.046446 0.391212 -0.001301 0.000012 -0.000045 8 H 0.001566 -0.050465 0.396988 0.001852 0.001453 0.000011 9 C -0.016946 -0.048111 0.057181 0.000220 0.000394 0.000080 10 C -0.048111 -0.078289 -0.037925 0.000535 -0.003171 0.000484 11 C 0.057181 -0.037925 -0.011406 0.000237 -0.009344 -0.004575 12 H 0.000220 0.000535 0.000237 0.000006 0.000465 -0.000002 13 H 0.000394 -0.003171 -0.009344 0.000465 0.000011 -0.000001 14 H 0.000080 0.000484 -0.004575 -0.000002 -0.000001 0.000000 15 H -0.003596 0.000585 0.000027 -0.000002 -0.000226 -0.000424 16 H -0.008709 -0.002126 0.000244 0.000462 0.000590 -0.000396 7 8 9 10 11 12 1 C 0.002336 0.001566 -0.016946 -0.048111 0.057181 0.000220 2 C -0.046446 -0.050465 -0.048111 -0.078289 -0.037925 0.000535 3 C 0.391212 0.396988 0.057181 -0.037925 -0.011406 0.000237 4 H -0.001301 0.001852 0.000220 0.000535 0.000237 0.000006 5 H 0.000012 0.001453 0.000394 -0.003171 -0.009344 0.000465 6 H -0.000045 0.000011 0.000080 0.000484 -0.004575 -0.000002 7 H 0.455378 -0.020898 -0.003596 0.000585 0.000027 -0.000002 8 H -0.020898 0.456930 -0.008709 -0.002126 0.000244 0.000462 9 C -0.003596 -0.008709 5.326128 0.456815 -0.092711 -0.038087 10 C 0.000585 -0.002126 0.456815 5.302166 0.453438 0.404211 11 C 0.000027 0.000244 -0.092711 0.453438 5.312070 -0.038762 12 H -0.000002 0.000462 -0.038087 0.404211 -0.038762 0.454797 13 H -0.000226 0.000590 0.398666 -0.051123 0.001510 0.001863 14 H -0.000424 -0.000396 0.392509 -0.046522 0.002346 -0.001336 15 H 0.000000 0.000000 0.002336 -0.046446 0.391212 -0.001301 16 H 0.000000 0.000009 0.001566 -0.050465 0.396988 0.001852 13 14 15 16 1 C 0.000394 0.000080 -0.003596 -0.008709 2 C -0.003171 0.000484 0.000585 -0.002126 3 C -0.009344 -0.004575 0.000027 0.000244 4 H 0.000465 -0.000002 -0.000002 0.000462 5 H 0.000011 -0.000001 -0.000226 0.000590 6 H -0.000001 0.000000 -0.000424 -0.000396 7 H -0.000226 -0.000424 0.000000 0.000000 8 H 0.000590 -0.000396 0.000000 0.000009 9 C 0.398666 0.392509 0.002336 0.001566 10 C -0.051123 -0.046522 -0.046446 -0.050465 11 C 0.001510 0.002346 0.391212 0.396988 12 H 0.001863 -0.001336 -0.001301 0.001852 13 H 0.460312 -0.020849 0.000012 0.001453 14 H -0.020849 0.456558 -0.000045 0.000011 15 H 0.000012 -0.000045 0.455378 -0.020898 16 H 0.001453 0.000011 -0.020898 0.456930 Mulliken charges: 1 1 C -0.427733 2 C -0.254056 3 C -0.420529 4 H 0.214841 5 H 0.219436 6 H 0.222163 7 H 0.223387 8 H 0.222491 9 C -0.427733 10 C -0.254056 11 C -0.420529 12 H 0.214841 13 H 0.219436 14 H 0.222163 15 H 0.223387 16 H 0.222491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013866 2 C -0.039215 3 C 0.025349 9 C 0.013866 10 C -0.039215 11 C 0.025349 APT charges: 1 1 C -0.844493 2 C -0.503873 3 C -0.835672 4 H 0.460696 5 H 0.347559 6 H 0.504137 7 H 0.519841 8 H 0.351804 9 C -0.844493 10 C -0.503873 11 C -0.835672 12 H 0.460696 13 H 0.347559 14 H 0.504137 15 H 0.519841 16 H 0.351804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007203 2 C -0.043176 3 C 0.035973 9 C 0.007203 10 C -0.043176 11 C 0.035973 Electronic spatial extent (au): = 585.7193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6156 YY= -45.0400 ZZ= -36.2893 XY= -3.8749 XZ= 0.9301 YZ= 2.1268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6994 YY= -5.7251 ZZ= 3.0257 XY= -3.8749 XZ= 0.9301 YZ= 2.1268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.8623 YYYY= -416.4967 ZZZZ= -93.0775 XXXY= -13.0186 XXXZ= -0.7536 YYYX= -16.9794 YYYZ= 18.9905 ZZZX= -5.5707 ZZZY= 10.8201 XXYY= -120.4687 XXZZ= -69.9039 YYZZ= -78.7227 XXYZ= 6.6165 YYXZ= -1.8242 ZZXY= -0.8075 N-N= 2.284538196518D+02 E-N=-9.950282050969D+02 KE= 2.310588888144D+02 Symmetry AG KE= 1.141438425084D+02 Symmetry AU KE= 1.169150463060D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.420 -4.833 72.354 1.460 -4.516 49.765 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027424806 0.025277237 -0.019312224 2 6 -0.021021173 -0.050630686 0.023212686 3 6 -0.007403930 0.040749531 -0.021813631 4 1 0.000379425 0.000701024 -0.000259872 5 1 -0.004790168 -0.011853457 0.000764529 6 1 -0.002828240 -0.008843718 0.002887142 7 1 -0.002780242 -0.006494517 0.002159806 8 1 -0.003693125 -0.011808015 0.000985828 9 6 -0.027424806 -0.025277237 0.019312224 10 6 0.021021173 0.050630686 -0.023212686 11 6 0.007403930 -0.040749531 0.021813631 12 1 -0.000379425 -0.000701024 0.000259872 13 1 0.004790168 0.011853457 -0.000764529 14 1 0.002828240 0.008843718 -0.002887142 15 1 0.002780242 0.006494517 -0.002159806 16 1 0.003693125 0.011808015 -0.000985828 ------------------------------------------------------------------- Cartesian Forces: Max 0.050630686 RMS 0.018220043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019528949 RMS 0.006937802 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 --- -0.05780 0.00776 0.00922 0.01567 0.01581 Eigenvalues --- 0.01665 0.02550 0.03178 0.03403 0.03794 Eigenvalues --- 0.03882 0.03905 0.05106 0.05329 0.05852 Eigenvalues --- 0.06157 0.06165 0.06377 0.06719 0.06948 Eigenvalues --- 0.07024 0.07124 0.09822 0.12413 0.13639 Eigenvalues --- 0.14743 0.15028 0.17663 0.33731 0.38986 Eigenvalues --- 0.38996 0.39667 0.39765 0.39857 0.39908 Eigenvalues --- 0.40322 0.40360 0.40502 0.40511 0.45651 Eigenvalues --- 0.48061 0.53866 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D3 D36 1 0.55763 -0.55763 0.15180 0.15180 0.14101 D4 R10 R1 R5 R13 1 0.14101 -0.13608 0.13608 -0.13338 0.13338 RFO step: Lambda0=0.000000000D+00 Lambda=-3.48709236D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05516037 RMS(Int)= 0.00724903 Iteration 2 RMS(Cart)= 0.00507130 RMS(Int)= 0.00325521 Iteration 3 RMS(Cart)= 0.00002567 RMS(Int)= 0.00325510 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00325510 ClnCor: largest displacement from symmetrization is 3.69D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.01953 0.00000 -0.02742 -0.02742 2.59656 R2 2.02953 -0.00266 0.00000 -0.00594 -0.00594 2.02359 R3 2.02621 -0.00046 0.00000 0.00026 0.00026 2.02647 R4 4.34930 0.01128 0.00000 -0.08390 -0.08390 4.26540 R5 2.62398 -0.01740 0.00000 -0.02482 -0.02482 2.59915 R6 2.03267 0.00004 0.00000 -0.00056 -0.00056 2.03212 R7 2.02621 -0.00041 0.00000 0.00025 0.00025 2.02647 R8 2.02953 -0.00242 0.00000 -0.00603 -0.00603 2.02350 R9 4.34930 0.01128 0.00000 -0.08390 -0.08390 4.26540 R10 2.62398 -0.01953 0.00000 -0.02742 -0.02742 2.59656 R11 2.02953 -0.00266 0.00000 -0.00594 -0.00594 2.02359 R12 2.02621 -0.00046 0.00000 0.00026 0.00026 2.02647 R13 2.62398 -0.01740 0.00000 -0.02482 -0.02482 2.59915 R14 2.03267 0.00004 0.00000 -0.00056 -0.00056 2.03212 R15 2.02621 -0.00041 0.00000 0.00025 0.00025 2.02647 R16 2.02953 -0.00242 0.00000 -0.00603 -0.00603 2.02350 A1 2.11396 0.00185 0.00000 0.00437 -0.00247 2.11149 A2 2.11917 -0.00171 0.00000 -0.00482 -0.01326 2.10592 A3 1.61339 0.00197 0.00000 0.05338 0.05539 1.66878 A4 2.05005 -0.00013 0.00000 0.00045 -0.00736 2.04269 A5 1.54740 0.00026 0.00000 0.03587 0.03529 1.58269 A6 1.54997 0.01027 0.00000 0.11097 0.10997 1.65995 A7 2.16954 -0.00334 0.00000 -0.02497 -0.03191 2.13763 A8 2.05682 0.00179 0.00000 0.01401 0.01389 2.07071 A9 2.05682 0.00156 0.00000 0.01097 0.01084 2.06767 A10 2.11917 -0.00177 0.00000 -0.00667 -0.01519 2.10399 A11 2.11396 0.00194 0.00000 0.00620 -0.00251 2.11146 A12 1.54813 0.01043 0.00000 0.10356 0.10510 1.65323 A13 2.05005 -0.00017 0.00000 0.00047 -0.00500 2.04505 A14 1.61342 0.00303 0.00000 0.06163 0.06091 1.67433 A15 1.55162 -0.00032 0.00000 0.03152 0.03120 1.58282 A16 1.61339 0.00197 0.00000 0.05338 0.05539 1.66878 A17 1.54740 0.00026 0.00000 0.03587 0.03529 1.58269 A18 1.54997 0.01027 0.00000 0.11097 0.10997 1.65995 A19 2.11396 0.00185 0.00000 0.00437 -0.00247 2.11149 A20 2.11917 -0.00171 0.00000 -0.00482 -0.01326 2.10592 A21 2.05005 -0.00013 0.00000 0.00045 -0.00736 2.04269 A22 2.16954 -0.00334 0.00000 -0.02497 -0.03191 2.13763 A23 2.05682 0.00179 0.00000 0.01401 0.01389 2.07071 A24 2.05682 0.00156 0.00000 0.01097 0.01084 2.06767 A25 1.54813 0.01043 0.00000 0.10356 0.10510 1.65323 A26 1.61342 0.00303 0.00000 0.06163 0.06091 1.67433 A27 1.55162 -0.00032 0.00000 0.03152 0.03120 1.58282 A28 2.11917 -0.00177 0.00000 -0.00667 -0.01519 2.10399 A29 2.11396 0.00194 0.00000 0.00620 -0.00251 2.11146 A30 2.05005 -0.00017 0.00000 0.00047 -0.00500 2.04505 D1 0.00000 -0.01540 0.00000 -0.23511 -0.23435 -0.23435 D2 3.14159 -0.00611 0.00000 -0.10400 -0.10383 3.03776 D3 3.14159 -0.00066 0.00000 0.00174 0.00165 -3.13994 D4 0.00000 0.00863 0.00000 0.13285 0.13217 0.13217 D5 1.56918 -0.01383 0.00000 -0.16078 -0.15972 1.40946 D6 -1.57241 -0.00454 0.00000 -0.02967 -0.02920 -1.60161 D7 -0.97243 -0.00297 0.00000 -0.02117 -0.01659 -0.98902 D8 -3.09118 -0.00157 0.00000 -0.01820 -0.01706 -3.10824 D9 1.14231 -0.00139 0.00000 -0.01991 -0.01662 1.12569 D10 1.14108 -0.00111 0.00000 -0.01560 -0.01431 1.12678 D11 -0.97767 0.00028 0.00000 -0.01263 -0.01477 -0.99244 D12 -3.02736 0.00046 0.00000 -0.01434 -0.01434 -3.04170 D13 -3.09125 -0.00164 0.00000 -0.02056 -0.01920 -3.11045 D14 1.07318 -0.00025 0.00000 -0.01759 -0.01967 1.05351 D15 -0.97651 -0.00006 0.00000 -0.01930 -0.01923 -0.99575 D16 3.14159 -0.00043 0.00000 -0.00026 -0.00024 3.14136 D17 0.00000 0.01533 0.00000 0.23441 0.23347 0.23347 D18 -1.53470 0.00949 0.00000 0.13519 0.13365 -1.40104 D19 0.00000 -0.00973 0.00000 -0.13137 -0.13054 -0.13054 D20 3.14159 0.00604 0.00000 0.10330 0.10316 -3.03843 D21 1.60690 0.00019 0.00000 0.00408 0.00335 1.61025 D22 0.97243 0.00297 0.00000 0.02117 0.01659 0.98902 D23 -1.14108 0.00111 0.00000 0.01560 0.01431 -1.12678 D24 3.09125 0.00164 0.00000 0.02056 0.01920 3.11045 D25 3.09118 0.00157 0.00000 0.01820 0.01706 3.10824 D26 0.97767 -0.00028 0.00000 0.01263 0.01477 0.99244 D27 -1.07318 0.00025 0.00000 0.01759 0.01967 -1.05351 D28 -1.14231 0.00139 0.00000 0.01991 0.01662 -1.12569 D29 3.02736 -0.00046 0.00000 0.01434 0.01434 3.04170 D30 0.97651 0.00006 0.00000 0.01930 0.01923 0.99575 D31 -1.56918 0.01383 0.00000 0.16078 0.15972 -1.40946 D32 1.57241 0.00454 0.00000 0.02967 0.02920 1.60161 D33 0.00000 0.01540 0.00000 0.23511 0.23435 0.23435 D34 3.14159 0.00611 0.00000 0.10400 0.10383 -3.03776 D35 3.14159 0.00066 0.00000 -0.00174 -0.00165 3.13994 D36 0.00000 -0.00863 0.00000 -0.13285 -0.13217 -0.13217 D37 1.53470 -0.00949 0.00000 -0.13519 -0.13365 1.40104 D38 3.14159 0.00043 0.00000 0.00026 0.00024 -3.14136 D39 0.00000 -0.01533 0.00000 -0.23441 -0.23347 -0.23347 D40 -1.60690 -0.00019 0.00000 -0.00408 -0.00335 -1.61025 D41 0.00000 0.00973 0.00000 0.13137 0.13054 0.13054 D42 -3.14159 -0.00604 0.00000 -0.10330 -0.10316 3.03843 Item Value Threshold Converged? Maximum Force 0.019529 0.000450 NO RMS Force 0.006938 0.000300 NO Maximum Displacement 0.188779 0.001800 NO RMS Displacement 0.057531 0.001200 NO Predicted change in Energy=-2.629864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790303 0.448074 -0.027166 2 6 0 -0.693660 -0.198596 -0.544060 3 6 0 0.493221 -0.304210 0.142905 4 1 0 -0.725624 -0.531024 -1.566238 5 1 0 -1.837129 0.710932 1.009853 6 1 0 -2.702193 0.511761 -0.587847 7 1 0 1.329961 -0.816322 -0.290178 8 1 0 0.547940 -0.074000 1.187223 9 6 0 1.196499 1.775792 -0.380288 10 6 0 0.099856 2.422462 0.136607 11 6 0 -1.087025 2.528076 -0.550359 12 1 0 0.131820 2.754891 1.158784 13 1 0 1.243325 1.512934 -1.417307 14 1 0 2.108389 1.712105 0.180394 15 1 0 -1.923765 3.040189 -0.117276 16 1 0 -1.141744 2.297867 -1.594677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374041 0.000000 3 C 2.410256 1.375413 0.000000 4 H 2.112088 1.075350 2.111444 0.000000 5 H 1.070838 2.132935 2.685636 3.068247 0.000000 6 H 1.072363 2.130899 3.377939 2.439564 1.827744 7 H 3.376969 2.130982 1.072359 2.436218 3.748739 8 H 2.686016 2.134112 1.070790 3.067961 2.517168 9 C 3.287630 2.738198 2.257153 3.228380 3.502759 10 C 2.738198 2.821864 2.754908 3.507731 2.728334 11 C 2.257153 2.754908 3.316570 3.243565 2.509767 12 H 3.228380 3.507731 3.243565 4.354101 2.841955 13 H 3.502759 2.728334 2.509767 2.841955 4.002938 14 H 4.103736 3.468009 2.583738 4.014222 4.154210 15 H 2.597112 3.490706 4.134551 4.035913 2.589085 16 H 2.509871 2.745341 3.530312 2.859473 3.128178 6 7 8 9 10 6 H 0.000000 7 H 4.255664 0.000000 8 H 3.749314 1.829019 0.000000 9 C 4.103736 2.597112 2.509871 0.000000 10 C 3.468009 3.490706 2.745341 1.374041 0.000000 11 C 2.583738 4.134551 3.530312 2.410256 1.375413 12 H 4.014222 4.035913 2.859473 2.112088 1.075350 13 H 4.154210 2.589085 3.128178 1.070838 2.132935 14 H 5.017242 2.687068 2.576602 1.072363 2.130899 15 H 2.687068 5.048694 4.184402 3.376969 2.130982 16 H 2.576602 4.184402 4.027375 2.686016 2.134112 11 12 13 14 15 11 C 0.000000 12 H 2.111444 0.000000 13 H 2.685636 3.068247 0.000000 14 H 3.377939 2.439564 1.827744 0.000000 15 H 1.072359 2.436218 3.748739 4.255664 0.000000 16 H 1.070790 3.067961 2.517168 3.749314 1.829019 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493401 -0.663859 0.176561 2 6 0 -0.396758 -1.310529 -0.340333 3 6 0 0.790123 -1.416143 0.346632 4 1 0 -0.428722 -1.642957 -1.362511 5 1 0 -1.540227 -0.401001 1.213580 6 1 0 -2.405291 -0.600172 -0.384120 7 1 0 1.626863 -1.928256 -0.086451 8 1 0 0.844842 -1.185934 1.390950 9 6 0 1.493401 0.663859 -0.176561 10 6 0 0.396758 1.310529 0.340333 11 6 0 -0.790123 1.416143 -0.346632 12 1 0 0.428722 1.642957 1.362511 13 1 0 1.540227 0.401001 -1.213580 14 1 0 2.405291 0.600172 0.384120 15 1 0 -1.626863 1.928256 0.086451 16 1 0 -0.844842 1.185934 -1.390950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5427400 3.7260184 2.3723551 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7333166486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002561 0.000804 0.001145 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.605335258 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007568618 0.022436699 -0.012151286 2 6 -0.008144542 -0.024883542 0.010157028 3 6 0.006480400 0.023427647 -0.012826586 4 1 -0.000026260 0.000366529 -0.000149867 5 1 -0.002991855 -0.006314767 0.001536886 6 1 -0.002098915 -0.003121592 0.002332354 7 1 -0.000180897 -0.003143309 0.002470217 8 1 -0.001487167 -0.006809588 0.001686258 9 6 -0.007568618 -0.022436699 0.012151286 10 6 0.008144542 0.024883542 -0.010157028 11 6 -0.006480400 -0.023427647 0.012826586 12 1 0.000026260 -0.000366529 0.000149867 13 1 0.002991855 0.006314767 -0.001536886 14 1 0.002098915 0.003121592 -0.002332354 15 1 0.000180897 0.003143309 -0.002470217 16 1 0.001487167 0.006809588 -0.001686258 ------------------------------------------------------------------- Cartesian Forces: Max 0.024883542 RMS 0.009980776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007890864 RMS 0.002538249 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 --- -0.05765 0.00775 0.01209 0.01544 0.01580 Eigenvalues --- 0.01663 0.02539 0.03167 0.03391 0.03772 Eigenvalues --- 0.03870 0.03878 0.05073 0.05293 0.05840 Eigenvalues --- 0.06141 0.06155 0.06358 0.06670 0.06907 Eigenvalues --- 0.06995 0.07074 0.09633 0.12347 0.13674 Eigenvalues --- 0.14604 0.14901 0.17493 0.33665 0.38981 Eigenvalues --- 0.38997 0.39666 0.39765 0.39856 0.39907 Eigenvalues --- 0.40322 0.40360 0.40502 0.40515 0.45602 Eigenvalues --- 0.48057 0.54124 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D3 D36 1 -0.56064 0.56064 -0.14939 -0.14939 -0.13755 D4 R13 R5 R1 R10 1 -0.13755 -0.13653 0.13653 -0.13572 0.13572 RFO step: Lambda0=0.000000000D+00 Lambda=-1.56260884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.02611598 RMS(Int)= 0.00218625 Iteration 2 RMS(Cart)= 0.00162348 RMS(Int)= 0.00168852 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00168852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168852 ClnCor: largest displacement from symmetrization is 2.23D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59656 0.00152 0.00000 0.00949 0.00949 2.60605 R2 2.02359 0.00007 0.00000 0.00080 0.00080 2.02439 R3 2.02647 0.00038 0.00000 0.00160 0.00160 2.02807 R4 4.26540 -0.00157 0.00000 -0.16834 -0.16834 4.09706 R5 2.59915 0.00098 0.00000 0.00745 0.00745 2.60660 R6 2.03212 0.00003 0.00000 -0.00043 -0.00043 2.03169 R7 2.02647 0.00036 0.00000 0.00155 0.00155 2.02802 R8 2.02350 0.00010 0.00000 0.00081 0.00081 2.02431 R9 4.26540 -0.00157 0.00000 -0.16834 -0.16834 4.09706 R10 2.59656 0.00152 0.00000 0.00949 0.00949 2.60605 R11 2.02359 0.00007 0.00000 0.00080 0.00080 2.02439 R12 2.02647 0.00038 0.00000 0.00160 0.00160 2.02807 R13 2.59915 0.00098 0.00000 0.00745 0.00745 2.60660 R14 2.03212 0.00003 0.00000 -0.00043 -0.00043 2.03169 R15 2.02647 0.00036 0.00000 0.00155 0.00155 2.02802 R16 2.02350 0.00010 0.00000 0.00081 0.00081 2.02431 A1 2.11149 -0.00058 0.00000 -0.01440 -0.01869 2.09280 A2 2.10592 -0.00004 0.00000 -0.00598 -0.00978 2.09614 A3 1.66878 0.00178 0.00000 0.04877 0.04966 1.71844 A4 2.04269 -0.00088 0.00000 -0.01267 -0.01646 2.02623 A5 1.58269 0.00115 0.00000 0.03720 0.03753 1.62022 A6 1.65995 0.00356 0.00000 0.05745 0.05687 1.71682 A7 2.13763 -0.00027 0.00000 -0.01840 -0.02248 2.11515 A8 2.07071 -0.00022 0.00000 0.00317 0.00316 2.07387 A9 2.06767 0.00000 0.00000 0.00450 0.00447 2.07214 A10 2.10399 0.00001 0.00000 -0.00475 -0.00847 2.09551 A11 2.11146 -0.00062 0.00000 -0.01449 -0.01927 2.09218 A12 1.65323 0.00364 0.00000 0.06356 0.06430 1.71753 A13 2.04505 -0.00092 0.00000 -0.01336 -0.01659 2.02845 A14 1.67433 0.00193 0.00000 0.04212 0.04150 1.71583 A15 1.58282 0.00108 0.00000 0.03635 0.03686 1.61968 A16 1.66878 0.00178 0.00000 0.04877 0.04966 1.71844 A17 1.58269 0.00115 0.00000 0.03720 0.03753 1.62022 A18 1.65995 0.00356 0.00000 0.05745 0.05687 1.71682 A19 2.11149 -0.00058 0.00000 -0.01440 -0.01869 2.09280 A20 2.10592 -0.00004 0.00000 -0.00598 -0.00978 2.09614 A21 2.04269 -0.00088 0.00000 -0.01267 -0.01646 2.02623 A22 2.13763 -0.00027 0.00000 -0.01840 -0.02248 2.11515 A23 2.07071 -0.00022 0.00000 0.00317 0.00316 2.07387 A24 2.06767 0.00000 0.00000 0.00450 0.00447 2.07214 A25 1.65323 0.00364 0.00000 0.06356 0.06430 1.71753 A26 1.67433 0.00193 0.00000 0.04212 0.04150 1.71583 A27 1.58282 0.00108 0.00000 0.03635 0.03686 1.61968 A28 2.10399 0.00001 0.00000 -0.00475 -0.00847 2.09551 A29 2.11146 -0.00062 0.00000 -0.01449 -0.01927 2.09218 A30 2.04505 -0.00092 0.00000 -0.01336 -0.01659 2.02845 D1 -0.23435 -0.00786 0.00000 -0.17631 -0.17526 -0.40961 D2 3.03776 -0.00343 0.00000 -0.07955 -0.07894 2.95882 D3 -3.13994 -0.00021 0.00000 -0.00829 -0.00846 3.13479 D4 0.13217 0.00422 0.00000 0.08847 0.08786 0.22003 D5 1.40946 -0.00550 0.00000 -0.10494 -0.10461 1.30485 D6 -1.60161 -0.00108 0.00000 -0.00818 -0.00829 -1.60990 D7 -0.98902 0.00064 0.00000 0.00017 0.00206 -0.98696 D8 -3.10824 -0.00030 0.00000 -0.01269 -0.01209 -3.12033 D9 1.12569 0.00036 0.00000 -0.00655 -0.00513 1.12056 D10 1.12678 0.00033 0.00000 -0.00621 -0.00534 1.12144 D11 -0.99244 -0.00062 0.00000 -0.01907 -0.01949 -1.01193 D12 -3.04170 0.00005 0.00000 -0.01294 -0.01252 -3.05422 D13 -3.11045 -0.00022 0.00000 -0.01158 -0.01104 -3.12150 D14 1.05351 -0.00117 0.00000 -0.02444 -0.02520 1.02832 D15 -0.99575 -0.00050 0.00000 -0.01830 -0.01823 -1.01397 D16 3.14136 -0.00001 0.00000 0.00936 0.00950 -3.13233 D17 0.23347 0.00789 0.00000 0.17641 0.17531 0.40878 D18 -1.40104 0.00449 0.00000 0.09697 0.09669 -1.30436 D19 -0.13054 -0.00445 0.00000 -0.08733 -0.08681 -0.21735 D20 -3.03843 0.00346 0.00000 0.07972 0.07900 -2.95943 D21 1.61025 0.00006 0.00000 0.00028 0.00037 1.61062 D22 0.98902 -0.00064 0.00000 -0.00017 -0.00206 0.98696 D23 -1.12678 -0.00033 0.00000 0.00621 0.00534 -1.12144 D24 3.11045 0.00022 0.00000 0.01158 0.01104 3.12150 D25 3.10824 0.00030 0.00000 0.01269 0.01209 3.12033 D26 0.99244 0.00062 0.00000 0.01907 0.01949 1.01193 D27 -1.05351 0.00117 0.00000 0.02444 0.02520 -1.02832 D28 -1.12569 -0.00036 0.00000 0.00655 0.00513 -1.12056 D29 3.04170 -0.00005 0.00000 0.01294 0.01252 3.05422 D30 0.99575 0.00050 0.00000 0.01830 0.01823 1.01397 D31 -1.40946 0.00550 0.00000 0.10494 0.10461 -1.30485 D32 1.60161 0.00108 0.00000 0.00818 0.00829 1.60990 D33 0.23435 0.00786 0.00000 0.17631 0.17526 0.40961 D34 -3.03776 0.00343 0.00000 0.07955 0.07894 -2.95882 D35 3.13994 0.00021 0.00000 0.00829 0.00846 -3.13479 D36 -0.13217 -0.00422 0.00000 -0.08847 -0.08786 -0.22003 D37 1.40104 -0.00449 0.00000 -0.09697 -0.09669 1.30436 D38 -3.14136 0.00001 0.00000 -0.00936 -0.00950 3.13233 D39 -0.23347 -0.00789 0.00000 -0.17641 -0.17531 -0.40878 D40 -1.61025 -0.00006 0.00000 -0.00028 -0.00037 -1.61062 D41 0.13054 0.00445 0.00000 0.08733 0.08681 0.21735 D42 3.03843 -0.00346 0.00000 -0.07972 -0.07900 2.95943 Item Value Threshold Converged? Maximum Force 0.007891 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.084109 0.001800 NO RMS Displacement 0.026408 0.001200 NO Predicted change in Energy=-9.944432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779494 0.483114 -0.048861 2 6 0 -0.706512 -0.224157 -0.549148 3 6 0 0.499681 -0.259701 0.119022 4 1 0 -0.745273 -0.575411 -1.564532 5 1 0 -1.837028 0.695784 0.999502 6 1 0 -2.708135 0.503983 -0.586420 7 1 0 1.325475 -0.808891 -0.291066 8 1 0 0.530979 -0.075339 1.173794 9 6 0 1.185690 1.740753 -0.358593 10 6 0 0.112708 2.448023 0.141694 11 6 0 -1.093485 2.483568 -0.526476 12 1 0 0.151469 2.799277 1.157079 13 1 0 1.243224 1.528083 -1.406956 14 1 0 2.114331 1.719884 0.178966 15 1 0 -1.919279 3.032757 -0.116388 16 1 0 -1.124783 2.299205 -1.581248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379061 0.000000 3 C 2.403040 1.379354 0.000000 4 H 2.118336 1.075122 2.117531 0.000000 5 H 1.071263 2.126658 2.673651 3.063028 0.000000 6 H 1.073210 2.130275 3.372084 2.444304 1.819550 7 H 3.371760 2.130138 1.073180 2.442176 3.732430 8 H 2.673021 2.126513 1.071220 3.062241 2.496490 9 C 3.235723 2.734522 2.168073 3.247695 3.474652 10 C 2.734522 2.879050 2.735331 3.576100 2.758197 11 C 2.168073 2.735331 3.237340 3.249025 2.465286 12 H 3.247695 3.576100 3.249025 4.427170 2.898903 13 H 3.474652 2.758197 2.465286 2.898903 3.996463 14 H 4.091867 3.502370 2.555278 4.060234 4.163568 15 H 2.554365 3.502224 4.092318 4.061316 2.591027 16 H 2.464760 2.758176 3.475313 2.899608 3.120661 6 7 8 9 10 6 H 0.000000 7 H 4.252162 0.000000 8 H 3.731732 1.820752 0.000000 9 C 4.091867 2.554365 2.464760 0.000000 10 C 3.502370 3.502224 2.758176 1.379061 0.000000 11 C 2.555278 4.092318 3.475313 2.403040 1.379354 12 H 4.060234 4.061316 2.899608 2.118336 1.075122 13 H 4.163568 2.591027 3.120661 1.071263 2.126658 14 H 5.031939 2.690339 2.592202 1.073210 2.130275 15 H 2.690339 5.031619 4.162762 3.371760 2.130138 16 H 2.592202 4.162762 3.996281 2.673021 2.126513 11 12 13 14 15 11 C 0.000000 12 H 2.117531 0.000000 13 H 2.673651 3.063028 0.000000 14 H 3.372084 2.444304 1.819550 0.000000 15 H 1.073180 2.442176 3.732430 4.252162 0.000000 16 H 1.071220 3.062241 2.496490 3.731732 1.820752 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482592 -0.628820 0.154866 2 6 0 -0.409610 -1.336090 -0.345421 3 6 0 0.796583 -1.371635 0.322749 4 1 0 -0.448371 -1.687344 -1.360806 5 1 0 -1.540126 -0.416150 1.203229 6 1 0 -2.411233 -0.607950 -0.382693 7 1 0 1.622377 -1.920824 -0.087339 8 1 0 0.827881 -1.187272 1.377521 9 6 0 1.482592 0.628820 -0.154866 10 6 0 0.409610 1.336090 0.345421 11 6 0 -0.796583 1.371635 -0.322749 12 1 0 0.448371 1.687344 1.360806 13 1 0 1.540126 0.416150 -1.203229 14 1 0 2.411233 0.607950 0.382693 15 1 0 -1.622377 1.920824 0.087339 16 1 0 -0.827881 1.187272 -1.377521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886090 3.7962453 2.3998728 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6364603141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001516 0.000436 0.000260 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614863912 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004424225 0.012833459 -0.007112347 2 6 -0.003509856 -0.010377553 0.006407424 3 6 0.004552288 0.013025851 -0.007303841 4 1 0.000005323 0.000360646 -0.000244709 5 1 -0.002266810 -0.003047761 0.001029652 6 1 -0.001397022 -0.000727114 0.001247452 7 1 0.000547737 -0.001440817 0.001578288 8 1 0.000044713 -0.003872817 0.001210052 9 6 -0.004424225 -0.012833459 0.007112347 10 6 0.003509856 0.010377553 -0.006407424 11 6 -0.004552288 -0.013025851 0.007303841 12 1 -0.000005323 -0.000360646 0.000244709 13 1 0.002266810 0.003047761 -0.001029652 14 1 0.001397022 0.000727114 -0.001247452 15 1 -0.000547737 0.001440817 -0.001578288 16 1 -0.000044713 0.003872817 -0.001210052 ------------------------------------------------------------------- Cartesian Forces: Max 0.013025851 RMS 0.005325695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003846813 RMS 0.001391121 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 --- -0.05732 0.00775 0.01398 0.01493 0.01578 Eigenvalues --- 0.01661 0.02517 0.03144 0.03367 0.03711 Eigenvalues --- 0.03824 0.03842 0.05006 0.05226 0.05799 Eigenvalues --- 0.06113 0.06136 0.06328 0.06628 0.06833 Eigenvalues --- 0.06940 0.06999 0.09676 0.12253 0.13706 Eigenvalues --- 0.14305 0.14634 0.17162 0.33544 0.38971 Eigenvalues --- 0.38996 0.39666 0.39764 0.39855 0.39906 Eigenvalues --- 0.40322 0.40359 0.40502 0.40523 0.45527 Eigenvalues --- 0.48041 0.54232 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 R13 1 0.56342 -0.56342 -0.14683 -0.14683 -0.13783 R5 R1 R10 D36 D4 1 0.13783 -0.13577 0.13577 -0.13397 -0.13397 RFO step: Lambda0=0.000000000D+00 Lambda=-6.64690776D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.02224301 RMS(Int)= 0.00125522 Iteration 2 RMS(Cart)= 0.00089975 RMS(Int)= 0.00099070 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00099070 ClnCor: largest displacement from symmetrization is 5.27D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60605 0.00208 0.00000 0.00971 0.00971 2.61575 R2 2.02439 0.00052 0.00000 0.00308 0.00308 2.02747 R3 2.02807 0.00057 0.00000 0.00282 0.00282 2.03089 R4 4.09706 -0.00385 0.00000 -0.18453 -0.18453 3.91253 R5 2.60660 0.00192 0.00000 0.00891 0.00891 2.61551 R6 2.03169 0.00011 0.00000 0.00055 0.00055 2.03224 R7 2.02802 0.00056 0.00000 0.00283 0.00283 2.03085 R8 2.02431 0.00053 0.00000 0.00310 0.00310 2.02741 R9 4.09706 -0.00385 0.00000 -0.18453 -0.18453 3.91253 R10 2.60605 0.00208 0.00000 0.00971 0.00971 2.61575 R11 2.02439 0.00052 0.00000 0.00308 0.00308 2.02747 R12 2.02807 0.00057 0.00000 0.00282 0.00282 2.03089 R13 2.60660 0.00192 0.00000 0.00891 0.00891 2.61551 R14 2.03169 0.00011 0.00000 0.00055 0.00055 2.03224 R15 2.02802 0.00056 0.00000 0.00283 0.00283 2.03085 R16 2.02431 0.00053 0.00000 0.00310 0.00310 2.02741 A1 2.09280 -0.00074 0.00000 -0.01359 -0.01643 2.07638 A2 2.09614 0.00050 0.00000 -0.00608 -0.00781 2.08833 A3 1.71844 0.00088 0.00000 0.03895 0.03918 1.75762 A4 2.02623 -0.00092 0.00000 -0.02331 -0.02537 2.00085 A5 1.62022 0.00121 0.00000 0.04085 0.04109 1.66131 A6 1.71682 0.00084 0.00000 0.02961 0.02939 1.74621 A7 2.11515 0.00060 0.00000 -0.00852 -0.01115 2.10400 A8 2.07387 -0.00061 0.00000 -0.00477 -0.00501 2.06886 A9 2.07214 -0.00037 0.00000 -0.00312 -0.00338 2.06875 A10 2.09551 0.00053 0.00000 -0.00527 -0.00712 2.08839 A11 2.09218 -0.00068 0.00000 -0.01308 -0.01608 2.07610 A12 1.71753 0.00091 0.00000 0.04286 0.04303 1.76056 A13 2.02845 -0.00104 0.00000 -0.02522 -0.02726 2.00119 A14 1.71583 0.00087 0.00000 0.02828 0.02803 1.74385 A15 1.61968 0.00124 0.00000 0.04041 0.04065 1.66033 A16 1.71844 0.00088 0.00000 0.03895 0.03918 1.75762 A17 1.62022 0.00121 0.00000 0.04085 0.04109 1.66131 A18 1.71682 0.00084 0.00000 0.02961 0.02939 1.74621 A19 2.09280 -0.00074 0.00000 -0.01359 -0.01643 2.07638 A20 2.09614 0.00050 0.00000 -0.00608 -0.00781 2.08833 A21 2.02623 -0.00092 0.00000 -0.02331 -0.02537 2.00085 A22 2.11515 0.00060 0.00000 -0.00852 -0.01115 2.10400 A23 2.07387 -0.00061 0.00000 -0.00477 -0.00501 2.06886 A24 2.07214 -0.00037 0.00000 -0.00312 -0.00338 2.06875 A25 1.71753 0.00091 0.00000 0.04286 0.04303 1.76056 A26 1.71583 0.00087 0.00000 0.02828 0.02803 1.74385 A27 1.61968 0.00124 0.00000 0.04041 0.04065 1.66033 A28 2.09551 0.00053 0.00000 -0.00527 -0.00712 2.08839 A29 2.09218 -0.00068 0.00000 -0.01308 -0.01608 2.07610 A30 2.02845 -0.00104 0.00000 -0.02522 -0.02726 2.00119 D1 -0.40961 -0.00366 0.00000 -0.14361 -0.14280 -0.55241 D2 2.95882 -0.00167 0.00000 -0.06000 -0.05947 2.89934 D3 3.13479 -0.00017 0.00000 -0.01679 -0.01697 3.11782 D4 0.22003 0.00182 0.00000 0.06682 0.06636 0.28639 D5 1.30485 -0.00189 0.00000 -0.07523 -0.07511 1.22974 D6 -1.60990 0.00010 0.00000 0.00838 0.00822 -1.60168 D7 -0.98696 0.00112 0.00000 0.01362 0.01425 -0.97271 D8 -3.12033 0.00009 0.00000 0.00019 0.00037 -3.11996 D9 1.12056 0.00081 0.00000 0.01459 0.01520 1.13577 D10 1.12144 0.00074 0.00000 0.01372 0.01425 1.13568 D11 -1.01193 -0.00029 0.00000 0.00029 0.00037 -1.01156 D12 -3.05422 0.00043 0.00000 0.01469 0.01520 -3.03902 D13 -3.12150 0.00013 0.00000 0.00158 0.00178 -3.11972 D14 1.02832 -0.00090 0.00000 -0.01185 -0.01209 1.01622 D15 -1.01397 -0.00018 0.00000 0.00255 0.00274 -1.01124 D16 -3.13233 0.00009 0.00000 0.01359 0.01382 -3.11851 D17 0.40878 0.00372 0.00000 0.14337 0.14258 0.55136 D18 -1.30436 0.00187 0.00000 0.07310 0.07303 -1.23133 D19 -0.21735 -0.00193 0.00000 -0.07014 -0.06971 -0.28706 D20 -2.95943 0.00170 0.00000 0.05964 0.05905 -2.90037 D21 1.61062 -0.00015 0.00000 -0.01064 -0.01050 1.60012 D22 0.98696 -0.00112 0.00000 -0.01362 -0.01425 0.97271 D23 -1.12144 -0.00074 0.00000 -0.01372 -0.01425 -1.13568 D24 3.12150 -0.00013 0.00000 -0.00158 -0.00178 3.11972 D25 3.12033 -0.00009 0.00000 -0.00019 -0.00037 3.11996 D26 1.01193 0.00029 0.00000 -0.00029 -0.00037 1.01156 D27 -1.02832 0.00090 0.00000 0.01185 0.01209 -1.01622 D28 -1.12056 -0.00081 0.00000 -0.01459 -0.01520 -1.13577 D29 3.05422 -0.00043 0.00000 -0.01469 -0.01520 3.03902 D30 1.01397 0.00018 0.00000 -0.00255 -0.00274 1.01124 D31 -1.30485 0.00189 0.00000 0.07523 0.07511 -1.22974 D32 1.60990 -0.00010 0.00000 -0.00838 -0.00822 1.60168 D33 0.40961 0.00366 0.00000 0.14361 0.14280 0.55241 D34 -2.95882 0.00167 0.00000 0.06000 0.05947 -2.89934 D35 -3.13479 0.00017 0.00000 0.01679 0.01697 -3.11782 D36 -0.22003 -0.00182 0.00000 -0.06682 -0.06636 -0.28639 D37 1.30436 -0.00187 0.00000 -0.07310 -0.07303 1.23133 D38 3.13233 -0.00009 0.00000 -0.01359 -0.01382 3.11851 D39 -0.40878 -0.00372 0.00000 -0.14337 -0.14258 -0.55136 D40 -1.61062 0.00015 0.00000 0.01064 0.01050 -1.60012 D41 0.21735 0.00193 0.00000 0.07014 0.06971 0.28706 D42 2.95943 -0.00170 0.00000 -0.05964 -0.05905 2.90037 Item Value Threshold Converged? Maximum Force 0.003847 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.085710 0.001800 NO RMS Displacement 0.022312 0.001200 NO Predicted change in Energy=-4.033455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766028 0.526596 -0.063589 2 6 0 -0.708914 -0.227584 -0.542883 3 6 0 0.514829 -0.214346 0.103584 4 1 0 -0.750607 -0.584869 -1.556353 5 1 0 -1.846330 0.696422 0.992728 6 1 0 -2.703350 0.522745 -0.589324 7 1 0 1.331997 -0.788642 -0.293090 8 1 0 0.538745 -0.077462 1.167407 9 6 0 1.172224 1.697270 -0.343865 10 6 0 0.115110 2.451450 0.135429 11 6 0 -1.108633 2.438212 -0.511038 12 1 0 0.156803 2.808736 1.148899 13 1 0 1.252526 1.527445 -1.400182 14 1 0 2.109546 1.701122 0.181870 15 1 0 -1.925801 3.012509 -0.114364 16 1 0 -1.132549 2.301329 -1.574861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384197 0.000000 3 C 2.404007 1.384067 0.000000 4 H 2.120090 1.075413 2.119907 0.000000 5 H 1.072891 2.122640 2.682376 3.056162 0.000000 6 H 1.074702 2.131414 3.373440 2.444414 1.807633 7 H 3.373467 2.131314 1.074677 2.444299 3.736376 8 H 2.681830 2.122329 1.072860 3.055938 2.513561 9 C 3.175272 2.698768 2.070423 3.221112 3.449615 10 C 2.698768 2.883807 2.695785 3.582014 2.768092 11 C 2.070423 2.695785 3.170086 3.218678 2.416473 12 H 3.221112 3.582014 3.218678 4.433772 2.915270 13 H 3.449615 2.768092 2.416473 2.915270 4.002440 14 H 4.057072 3.491259 2.493645 4.053103 4.161234 15 H 2.491559 3.487498 4.051760 4.049882 2.568312 16 H 2.415557 2.764026 3.443784 2.911419 3.110904 6 7 8 9 10 6 H 0.000000 7 H 4.253412 0.000000 8 H 3.735978 1.807782 0.000000 9 C 4.057072 2.491559 2.415557 0.000000 10 C 3.491259 3.487498 2.764026 1.384197 0.000000 11 C 2.493645 4.051760 3.443784 2.404007 1.384067 12 H 4.053103 4.049882 2.911419 2.120090 1.075413 13 H 4.161234 2.568312 3.110904 1.072891 2.122640 14 H 5.014707 2.651244 2.569448 1.074702 2.131414 15 H 2.651244 5.009385 4.155099 3.373467 2.131314 16 H 2.569448 4.155099 3.996486 2.681830 2.122329 11 12 13 14 15 11 C 0.000000 12 H 2.119907 0.000000 13 H 2.682376 3.056162 0.000000 14 H 3.373440 2.444414 1.807633 0.000000 15 H 1.074677 2.444299 3.736376 4.253412 0.000000 16 H 1.072860 3.055938 2.513561 3.735978 1.807782 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469126 -0.585337 0.140138 2 6 0 -0.412012 -1.339517 -0.339156 3 6 0 0.811731 -1.326279 0.307311 4 1 0 -0.453705 -1.696802 -1.352626 5 1 0 -1.549428 -0.415512 1.196455 6 1 0 -2.406448 -0.589189 -0.385597 7 1 0 1.628899 -1.900576 -0.089363 8 1 0 0.835647 -1.189396 1.371134 9 6 0 1.469126 0.585337 -0.140138 10 6 0 0.412012 1.339517 0.339156 11 6 0 -0.811731 1.326279 -0.307311 12 1 0 0.453705 1.696802 1.352626 13 1 0 1.549428 0.415512 -1.196455 14 1 0 2.406448 0.589189 0.385597 15 1 0 -1.628899 1.900576 0.089363 16 1 0 -0.835647 1.189396 -1.371134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6066386 3.9457248 2.4500056 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1641401091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000056 0.000037 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618768836 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980742 0.004941379 -0.001446945 2 6 -0.001223328 -0.003575734 0.000853929 3 6 0.002652279 0.004320548 -0.001292991 4 1 0.000055827 0.000170639 -0.000236435 5 1 -0.001168427 -0.000731487 0.000501063 6 1 -0.000454891 -0.000117740 0.000104074 7 1 0.000250131 -0.000471987 0.000213156 8 1 0.000469998 -0.001340305 0.000645468 9 6 -0.000980742 -0.004941379 0.001446945 10 6 0.001223328 0.003575734 -0.000853929 11 6 -0.002652279 -0.004320548 0.001292991 12 1 -0.000055827 -0.000170639 0.000236435 13 1 0.001168427 0.000731487 -0.000501063 14 1 0.000454891 0.000117740 -0.000104074 15 1 -0.000250131 0.000471987 -0.000213156 16 1 -0.000469998 0.001340305 -0.000645468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004941379 RMS 0.001768871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268993 RMS 0.000671207 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05695 0.00775 0.01326 0.01575 0.01617 Eigenvalues --- 0.01741 0.02489 0.03118 0.03340 0.03639 Eigenvalues --- 0.03765 0.03798 0.04928 0.05159 0.05733 Eigenvalues --- 0.06086 0.06117 0.06299 0.06591 0.06753 Eigenvalues --- 0.06885 0.06934 0.09636 0.12146 0.13561 Eigenvalues --- 0.13925 0.14292 0.16811 0.33420 0.38957 Eigenvalues --- 0.38995 0.39665 0.39764 0.39854 0.39904 Eigenvalues --- 0.40322 0.40359 0.40501 0.40524 0.45444 Eigenvalues --- 0.48022 0.54339 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 R13 1 -0.56553 0.56553 0.14452 0.14452 0.13855 R5 R1 R10 D36 D4 1 -0.13855 0.13600 -0.13600 0.13073 0.13073 RFO step: Lambda0=0.000000000D+00 Lambda=-1.07870331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430361 RMS(Int)= 0.00029705 Iteration 2 RMS(Cart)= 0.00022958 RMS(Int)= 0.00021740 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021740 ClnCor: largest displacement from symmetrization is 1.72D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61575 0.00227 0.00000 0.00848 0.00848 2.62423 R2 2.02747 0.00046 0.00000 0.00228 0.00228 2.02975 R3 2.03089 0.00035 0.00000 0.00219 0.00219 2.03308 R4 3.91253 -0.00179 0.00000 -0.09885 -0.09885 3.81369 R5 2.61551 0.00225 0.00000 0.00854 0.00854 2.62404 R6 2.03224 0.00016 0.00000 0.00067 0.00067 2.03290 R7 2.03085 0.00036 0.00000 0.00226 0.00226 2.03311 R8 2.02741 0.00048 0.00000 0.00238 0.00238 2.02979 R9 3.91253 -0.00179 0.00000 -0.09885 -0.09885 3.81369 R10 2.61575 0.00227 0.00000 0.00848 0.00848 2.62423 R11 2.02747 0.00046 0.00000 0.00228 0.00228 2.02975 R12 2.03089 0.00035 0.00000 0.00219 0.00219 2.03308 R13 2.61551 0.00225 0.00000 0.00854 0.00854 2.62404 R14 2.03224 0.00016 0.00000 0.00067 0.00067 2.03290 R15 2.03085 0.00036 0.00000 0.00226 0.00226 2.03311 R16 2.02741 0.00048 0.00000 0.00238 0.00238 2.02979 A1 2.07638 -0.00016 0.00000 -0.00230 -0.00298 2.07340 A2 2.08833 0.00014 0.00000 -0.00997 -0.01028 2.07805 A3 1.75762 0.00035 0.00000 0.01913 0.01910 1.77672 A4 2.00085 -0.00038 0.00000 -0.01398 -0.01441 1.98644 A5 1.66131 0.00049 0.00000 0.02183 0.02180 1.68311 A6 1.74621 -0.00006 0.00000 0.01073 0.01081 1.75702 A7 2.10400 0.00024 0.00000 -0.00160 -0.00219 2.10181 A8 2.06886 -0.00024 0.00000 -0.00541 -0.00555 2.06331 A9 2.06875 -0.00015 0.00000 -0.00486 -0.00501 2.06374 A10 2.08839 0.00016 0.00000 -0.00957 -0.00990 2.07849 A11 2.07610 -0.00011 0.00000 -0.00209 -0.00274 2.07336 A12 1.76056 -0.00005 0.00000 0.01689 0.01685 1.77741 A13 2.00119 -0.00045 0.00000 -0.01492 -0.01539 1.98580 A14 1.74385 0.00029 0.00000 0.01338 0.01345 1.75730 A15 1.66033 0.00054 0.00000 0.02216 0.02214 1.68247 A16 1.75762 0.00035 0.00000 0.01913 0.01910 1.77672 A17 1.66131 0.00049 0.00000 0.02183 0.02180 1.68311 A18 1.74621 -0.00006 0.00000 0.01073 0.01081 1.75702 A19 2.07638 -0.00016 0.00000 -0.00230 -0.00298 2.07340 A20 2.08833 0.00014 0.00000 -0.00997 -0.01028 2.07805 A21 2.00085 -0.00038 0.00000 -0.01398 -0.01441 1.98644 A22 2.10400 0.00024 0.00000 -0.00160 -0.00219 2.10181 A23 2.06886 -0.00024 0.00000 -0.00541 -0.00555 2.06331 A24 2.06875 -0.00015 0.00000 -0.00486 -0.00501 2.06374 A25 1.76056 -0.00005 0.00000 0.01689 0.01685 1.77741 A26 1.74385 0.00029 0.00000 0.01338 0.01345 1.75730 A27 1.66033 0.00054 0.00000 0.02216 0.02214 1.68247 A28 2.08839 0.00016 0.00000 -0.00957 -0.00990 2.07849 A29 2.07610 -0.00011 0.00000 -0.00209 -0.00274 2.07336 A30 2.00119 -0.00045 0.00000 -0.01492 -0.01539 1.98580 D1 -0.55241 -0.00103 0.00000 -0.07016 -0.07001 -0.62242 D2 2.89934 -0.00046 0.00000 -0.02621 -0.02610 2.87324 D3 3.11782 -0.00007 0.00000 -0.01158 -0.01169 3.10613 D4 0.28639 0.00050 0.00000 0.03237 0.03222 0.31861 D5 1.22974 -0.00028 0.00000 -0.03341 -0.03335 1.19639 D6 -1.60168 0.00029 0.00000 0.01055 0.01055 -1.59113 D7 -0.97271 0.00037 0.00000 0.01125 0.01130 -0.96141 D8 -3.11996 0.00012 0.00000 0.01130 0.01130 -3.10865 D9 1.13577 0.00040 0.00000 0.01892 0.01899 1.15476 D10 1.13568 0.00041 0.00000 0.01902 0.01913 1.15482 D11 -1.01156 0.00016 0.00000 0.01906 0.01914 -0.99243 D12 -3.03902 0.00044 0.00000 0.02668 0.02682 -3.01220 D13 -3.11972 0.00013 0.00000 0.01188 0.01190 -3.10782 D14 1.01622 -0.00013 0.00000 0.01193 0.01190 1.02812 D15 -1.01124 0.00015 0.00000 0.01955 0.01959 -0.99165 D16 -3.11851 0.00012 0.00000 0.01092 0.01103 -3.10748 D17 0.55136 0.00108 0.00000 0.07049 0.07034 0.62171 D18 -1.23133 0.00050 0.00000 0.03463 0.03457 -1.19676 D19 -0.28706 -0.00047 0.00000 -0.03313 -0.03298 -0.32004 D20 -2.90037 0.00049 0.00000 0.02645 0.02633 -2.87404 D21 1.60012 -0.00009 0.00000 -0.00942 -0.00944 1.59068 D22 0.97271 -0.00037 0.00000 -0.01125 -0.01130 0.96141 D23 -1.13568 -0.00041 0.00000 -0.01902 -0.01913 -1.15482 D24 3.11972 -0.00013 0.00000 -0.01188 -0.01190 3.10782 D25 3.11996 -0.00012 0.00000 -0.01130 -0.01130 3.10865 D26 1.01156 -0.00016 0.00000 -0.01906 -0.01914 0.99243 D27 -1.01622 0.00013 0.00000 -0.01193 -0.01190 -1.02812 D28 -1.13577 -0.00040 0.00000 -0.01892 -0.01899 -1.15476 D29 3.03902 -0.00044 0.00000 -0.02668 -0.02682 3.01220 D30 1.01124 -0.00015 0.00000 -0.01955 -0.01959 0.99165 D31 -1.22974 0.00028 0.00000 0.03341 0.03335 -1.19639 D32 1.60168 -0.00029 0.00000 -0.01055 -0.01055 1.59113 D33 0.55241 0.00103 0.00000 0.07016 0.07001 0.62242 D34 -2.89934 0.00046 0.00000 0.02621 0.02610 -2.87324 D35 -3.11782 0.00007 0.00000 0.01158 0.01169 -3.10613 D36 -0.28639 -0.00050 0.00000 -0.03237 -0.03222 -0.31861 D37 1.23133 -0.00050 0.00000 -0.03463 -0.03457 1.19676 D38 3.11851 -0.00012 0.00000 -0.01092 -0.01103 3.10748 D39 -0.55136 -0.00108 0.00000 -0.07049 -0.07034 -0.62171 D40 -1.60012 0.00009 0.00000 0.00942 0.00944 -1.59068 D41 0.28706 0.00047 0.00000 0.03313 0.03298 0.32004 D42 2.90037 -0.00049 0.00000 -0.02645 -0.02633 2.87404 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.048154 0.001800 NO RMS Displacement 0.014267 0.001200 NO Predicted change in Energy=-5.733857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759743 0.552078 -0.068871 2 6 0 -0.708064 -0.225614 -0.535358 3 6 0 0.526774 -0.191790 0.098832 4 1 0 -0.749963 -0.582323 -1.549397 5 1 0 -1.860596 0.704725 0.989532 6 1 0 -2.697189 0.534051 -0.596453 7 1 0 1.335634 -0.778759 -0.299559 8 1 0 0.557047 -0.081132 1.166807 9 6 0 1.165939 1.671788 -0.338583 10 6 0 0.114260 2.449480 0.127905 11 6 0 -1.120578 2.415657 -0.506286 12 1 0 0.156159 2.806189 1.141944 13 1 0 1.266792 1.519142 -1.396985 14 1 0 2.103385 1.689816 0.188999 15 1 0 -1.929438 3.002626 -0.107895 16 1 0 -1.150851 2.304998 -1.574261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388684 0.000000 3 C 2.410316 1.388585 0.000000 4 H 2.120962 1.075766 2.121140 0.000000 5 H 1.074099 2.125829 2.701225 3.055512 0.000000 6 H 1.075859 2.130126 3.377011 2.438459 1.801212 7 H 3.377233 2.130322 1.075873 2.439343 3.752115 8 H 2.700995 2.125735 1.074119 3.055689 2.548332 9 C 3.144219 2.674088 2.018115 3.196525 3.443692 10 C 2.674088 2.876155 2.673448 3.571002 2.772478 11 C 2.018115 2.673448 3.143042 3.195828 2.390060 12 H 3.196525 3.571002 3.195828 4.421130 2.916622 13 H 3.443692 2.772478 2.390060 2.916622 4.017374 14 H 4.035431 3.478191 2.456476 4.040573 4.162259 15 H 2.456726 3.477932 4.034849 4.039919 2.547437 16 H 2.389493 2.771169 3.442037 2.915125 3.104456 6 7 8 9 10 6 H 0.000000 7 H 4.251502 0.000000 8 H 3.752011 1.800864 0.000000 9 C 4.035431 2.456726 2.389493 0.000000 10 C 3.478191 3.477932 2.771169 1.388684 0.000000 11 C 2.456476 4.034849 3.442037 2.410316 1.388585 12 H 4.040573 4.039919 2.915125 2.120962 1.075766 13 H 4.162259 2.547437 3.104456 1.074099 2.125829 14 H 4.999824 2.630968 2.546276 1.075859 2.130126 15 H 2.630968 4.999630 4.161374 3.377233 2.130322 16 H 2.546276 4.161374 4.015468 2.700995 2.125735 11 12 13 14 15 11 C 0.000000 12 H 2.121140 0.000000 13 H 2.701225 3.055512 0.000000 14 H 3.377011 2.438459 1.801212 0.000000 15 H 1.075873 2.439343 3.752115 4.251502 0.000000 16 H 1.074119 3.055689 2.548332 3.752011 1.800864 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462841 -0.559855 0.134856 2 6 0 -0.411162 -1.337547 -0.331631 3 6 0 0.823676 -1.303724 0.302559 4 1 0 -0.453061 -1.694256 -1.345670 5 1 0 -1.563694 -0.407209 1.193258 6 1 0 -2.400287 -0.577883 -0.392726 7 1 0 1.632536 -1.890693 -0.095832 8 1 0 0.853949 -1.193065 1.370534 9 6 0 1.462841 0.559855 -0.134856 10 6 0 0.411162 1.337547 0.331631 11 6 0 -0.823676 1.303724 -0.302559 12 1 0 0.453061 1.694256 1.345670 13 1 0 1.563694 0.407209 -1.193258 14 1 0 2.400287 0.577883 0.392726 15 1 0 -1.632536 1.890693 0.095832 16 1 0 -0.853949 1.193065 -1.370534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5966281 4.0415441 2.4766884 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9209583325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000686 -0.000227 -0.000011 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619314317 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382361 0.000146911 0.000272831 2 6 -0.000237630 -0.000591578 -0.000370650 3 6 0.000496393 -0.000182670 0.000442757 4 1 -0.000002115 -0.000109187 -0.000024562 5 1 -0.000155971 -0.000040585 0.000121026 6 1 -0.000033428 0.000080759 -0.000129577 7 1 0.000070212 0.000068496 -0.000191439 8 1 0.000041335 -0.000140143 0.000139194 9 6 0.000382361 -0.000146911 -0.000272831 10 6 0.000237630 0.000591578 0.000370650 11 6 -0.000496393 0.000182670 -0.000442757 12 1 0.000002115 0.000109187 0.000024562 13 1 0.000155971 0.000040585 -0.000121026 14 1 0.000033428 -0.000080759 0.000129577 15 1 -0.000070212 -0.000068496 0.000191439 16 1 -0.000041335 0.000140143 -0.000139194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591578 RMS 0.000243791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753377 RMS 0.000180013 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05673 0.00774 0.01309 0.01573 0.01646 Eigenvalues --- 0.01829 0.02473 0.03105 0.03326 0.03601 Eigenvalues --- 0.03733 0.03788 0.04883 0.05124 0.05703 Eigenvalues --- 0.06074 0.06108 0.06285 0.06570 0.06708 Eigenvalues --- 0.06857 0.06906 0.09620 0.12077 0.13487 Eigenvalues --- 0.13693 0.14086 0.16621 0.33356 0.38949 Eigenvalues --- 0.38994 0.39665 0.39763 0.39853 0.39902 Eigenvalues --- 0.40321 0.40358 0.40501 0.40524 0.45393 Eigenvalues --- 0.48011 0.54380 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 R13 1 -0.56670 0.56670 0.14312 0.14312 0.13889 R5 R1 R10 D36 D4 1 -0.13889 0.13636 -0.13636 0.12881 0.12881 RFO step: Lambda0=0.000000000D+00 Lambda=-1.46577078D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182348 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 0.00072 0.00000 0.00123 0.00123 2.62546 R2 2.02975 0.00013 0.00000 0.00031 0.00031 2.03006 R3 2.03308 0.00009 0.00000 0.00024 0.00024 2.03332 R4 3.81369 0.00041 0.00000 0.00446 0.00446 3.81814 R5 2.62404 0.00075 0.00000 0.00141 0.00141 2.62545 R6 2.03290 0.00006 0.00000 0.00012 0.00012 2.03302 R7 2.03311 0.00009 0.00000 0.00022 0.00022 2.03332 R8 2.02979 0.00013 0.00000 0.00028 0.00028 2.03007 R9 3.81369 0.00041 0.00000 0.00446 0.00446 3.81814 R10 2.62423 0.00072 0.00000 0.00123 0.00123 2.62546 R11 2.02975 0.00013 0.00000 0.00031 0.00031 2.03006 R12 2.03308 0.00009 0.00000 0.00024 0.00024 2.03332 R13 2.62404 0.00075 0.00000 0.00141 0.00141 2.62545 R14 2.03290 0.00006 0.00000 0.00012 0.00012 2.03302 R15 2.03311 0.00009 0.00000 0.00022 0.00022 2.03332 R16 2.02979 0.00013 0.00000 0.00028 0.00028 2.03007 A1 2.07340 0.00001 0.00000 0.00074 0.00074 2.07414 A2 2.07805 0.00000 0.00000 -0.00059 -0.00059 2.07746 A3 1.77672 0.00005 0.00000 0.00057 0.00057 1.77729 A4 1.98644 -0.00002 0.00000 0.00010 0.00010 1.98655 A5 1.68311 0.00004 0.00000 0.00092 0.00092 1.68403 A6 1.75702 -0.00009 0.00000 -0.00192 -0.00192 1.75510 A7 2.10181 -0.00002 0.00000 0.00050 0.00050 2.10231 A8 2.06331 0.00002 0.00000 -0.00019 -0.00019 2.06312 A9 2.06374 -0.00002 0.00000 -0.00052 -0.00052 2.06322 A10 2.07849 -0.00001 0.00000 -0.00077 -0.00078 2.07772 A11 2.07336 0.00001 0.00000 0.00056 0.00056 2.07392 A12 1.77741 0.00000 0.00000 -0.00012 -0.00012 1.77729 A13 1.98580 0.00001 0.00000 0.00059 0.00060 1.98640 A14 1.75730 -0.00006 0.00000 -0.00212 -0.00212 1.75519 A15 1.68247 0.00006 0.00000 0.00165 0.00165 1.68412 A16 1.77672 0.00005 0.00000 0.00057 0.00057 1.77729 A17 1.68311 0.00004 0.00000 0.00092 0.00092 1.68403 A18 1.75702 -0.00009 0.00000 -0.00192 -0.00192 1.75510 A19 2.07340 0.00001 0.00000 0.00074 0.00074 2.07414 A20 2.07805 0.00000 0.00000 -0.00059 -0.00059 2.07746 A21 1.98644 -0.00002 0.00000 0.00010 0.00010 1.98655 A22 2.10181 -0.00002 0.00000 0.00050 0.00050 2.10231 A23 2.06331 0.00002 0.00000 -0.00019 -0.00019 2.06312 A24 2.06374 -0.00002 0.00000 -0.00052 -0.00052 2.06322 A25 1.77741 0.00000 0.00000 -0.00012 -0.00012 1.77729 A26 1.75730 -0.00006 0.00000 -0.00212 -0.00212 1.75519 A27 1.68247 0.00006 0.00000 0.00165 0.00165 1.68412 A28 2.07849 -0.00001 0.00000 -0.00077 -0.00078 2.07772 A29 2.07336 0.00001 0.00000 0.00056 0.00056 2.07392 A30 1.98580 0.00001 0.00000 0.00059 0.00060 1.98640 D1 -0.62242 -0.00011 0.00000 -0.00220 -0.00220 -0.62462 D2 2.87324 -0.00004 0.00000 -0.00141 -0.00141 2.87184 D3 3.10613 -0.00010 0.00000 -0.00269 -0.00269 3.10343 D4 0.31861 -0.00003 0.00000 -0.00191 -0.00191 0.31670 D5 1.19639 -0.00003 0.00000 -0.00048 -0.00048 1.19591 D6 -1.59113 0.00004 0.00000 0.00031 0.00031 -1.59082 D7 -0.96141 0.00000 0.00000 0.00072 0.00073 -0.96069 D8 -3.10865 0.00003 0.00000 0.00240 0.00239 -3.10626 D9 1.15476 0.00002 0.00000 0.00180 0.00180 1.15656 D10 1.15482 0.00003 0.00000 0.00194 0.00194 1.15676 D11 -0.99243 0.00007 0.00000 0.00361 0.00361 -0.98882 D12 -3.01220 0.00006 0.00000 0.00301 0.00301 -3.00919 D13 -3.10782 0.00001 0.00000 0.00187 0.00187 -3.10595 D14 1.02812 0.00005 0.00000 0.00354 0.00354 1.03166 D15 -0.99165 0.00003 0.00000 0.00294 0.00294 -0.98871 D16 -3.10748 0.00014 0.00000 0.00383 0.00383 -3.10365 D17 0.62171 0.00013 0.00000 0.00294 0.00294 0.62465 D18 -1.19676 0.00006 0.00000 0.00085 0.00085 -1.19591 D19 -0.32004 0.00008 0.00000 0.00310 0.00310 -0.31694 D20 -2.87404 0.00007 0.00000 0.00222 0.00222 -2.87182 D21 1.59068 -0.00001 0.00000 0.00012 0.00012 1.59080 D22 0.96141 0.00000 0.00000 -0.00072 -0.00073 0.96069 D23 -1.15482 -0.00003 0.00000 -0.00194 -0.00194 -1.15676 D24 3.10782 -0.00001 0.00000 -0.00187 -0.00187 3.10595 D25 3.10865 -0.00003 0.00000 -0.00240 -0.00239 3.10626 D26 0.99243 -0.00007 0.00000 -0.00361 -0.00361 0.98882 D27 -1.02812 -0.00005 0.00000 -0.00354 -0.00354 -1.03166 D28 -1.15476 -0.00002 0.00000 -0.00180 -0.00180 -1.15656 D29 3.01220 -0.00006 0.00000 -0.00301 -0.00301 3.00919 D30 0.99165 -0.00003 0.00000 -0.00294 -0.00294 0.98871 D31 -1.19639 0.00003 0.00000 0.00048 0.00048 -1.19591 D32 1.59113 -0.00004 0.00000 -0.00031 -0.00031 1.59082 D33 0.62242 0.00011 0.00000 0.00220 0.00220 0.62462 D34 -2.87324 0.00004 0.00000 0.00141 0.00141 -2.87184 D35 -3.10613 0.00010 0.00000 0.00269 0.00269 -3.10343 D36 -0.31861 0.00003 0.00000 0.00191 0.00191 -0.31670 D37 1.19676 -0.00006 0.00000 -0.00085 -0.00085 1.19591 D38 3.10748 -0.00014 0.00000 -0.00383 -0.00383 3.10365 D39 -0.62171 -0.00013 0.00000 -0.00294 -0.00294 -0.62465 D40 -1.59068 0.00001 0.00000 -0.00012 -0.00012 -1.59080 D41 0.32004 -0.00008 0.00000 -0.00310 -0.00310 0.31694 D42 2.87404 -0.00007 0.00000 -0.00222 -0.00222 2.87182 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.006038 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-7.328849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760594 0.551441 -0.068362 2 6 0 -0.708531 -0.227243 -0.534268 3 6 0 0.527264 -0.193266 0.099683 4 1 0 -0.750368 -0.584398 -1.548219 5 1 0 -1.863204 0.704072 0.990038 6 1 0 -2.697165 0.534424 -0.597784 7 1 0 1.336288 -0.778513 -0.301213 8 1 0 0.558584 -0.084327 1.167954 9 6 0 1.166790 1.672425 -0.339092 10 6 0 0.114727 2.451109 0.126814 11 6 0 -1.121068 2.417133 -0.507136 12 1 0 0.156564 2.808265 1.140765 13 1 0 1.269400 1.519794 -1.397492 14 1 0 2.103361 1.689443 0.190330 15 1 0 -1.930092 3.002379 -0.106241 16 1 0 -1.152388 2.308194 -1.575408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389335 0.000000 3 C 2.411871 1.389330 0.000000 4 H 2.121477 1.075829 2.121534 0.000000 5 H 1.074260 2.126999 2.704124 3.056355 0.000000 6 H 1.075985 2.130454 3.378304 2.438259 1.801513 7 H 3.378413 2.130610 1.075988 2.438614 3.755281 8 H 2.703935 2.126868 1.074268 3.056309 2.553094 9 C 3.146342 2.676501 2.020475 3.198552 3.447485 10 C 2.676501 2.878950 2.676499 3.573294 2.776600 11 C 2.020475 2.676499 3.146334 3.198509 2.393088 12 H 3.198552 3.573294 3.198509 4.423044 2.920583 13 H 3.447485 2.776600 2.393088 2.920583 4.022301 14 H 4.036349 3.479291 2.457008 4.041865 4.164627 15 H 2.457084 3.479350 4.036478 4.041784 2.547256 16 H 2.393173 2.776584 3.447385 2.920522 3.108050 6 7 8 9 10 6 H 0.000000 7 H 4.252117 0.000000 8 H 3.755075 1.801435 0.000000 9 C 4.036349 2.457084 2.393173 0.000000 10 C 3.479291 3.479350 2.776584 1.389335 0.000000 11 C 2.457008 4.036478 3.447385 2.411871 1.389330 12 H 4.041865 4.041784 2.920522 2.121477 1.075829 13 H 4.164627 2.547256 3.108050 1.074260 2.126999 14 H 5.000024 2.630745 2.547222 1.075985 2.130454 15 H 2.630745 5.000240 4.164714 3.378413 2.130610 16 H 2.547222 4.164714 4.022141 2.703935 2.126868 11 12 13 14 15 11 C 0.000000 12 H 2.121534 0.000000 13 H 2.704124 3.056355 0.000000 14 H 3.378304 2.438259 1.801513 0.000000 15 H 1.075988 2.438614 3.755281 4.252117 0.000000 16 H 1.074268 3.056309 2.553094 3.755075 1.801435 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463692 -0.560492 0.135365 2 6 0 -0.411629 -1.339176 -0.330541 3 6 0 0.824166 -1.305200 0.303410 4 1 0 -0.453466 -1.696331 -1.344492 5 1 0 -1.566302 -0.407861 1.193765 6 1 0 -2.400263 -0.577509 -0.394057 7 1 0 1.633190 -1.890446 -0.097486 8 1 0 0.855486 -1.196260 1.371681 9 6 0 1.463692 0.560492 -0.135365 10 6 0 0.411629 1.339176 0.330541 11 6 0 -0.824166 1.305200 -0.303410 12 1 0 0.453466 1.696331 1.344492 13 1 0 1.566302 0.407861 -1.193765 14 1 0 2.400263 0.577509 0.394057 15 1 0 -1.633190 1.890446 0.097486 16 1 0 -0.855486 1.196260 -1.371681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913959 4.0337798 2.4723873 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7682269407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000044 0.000008 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321704 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027447 -0.000050864 -0.000100097 2 6 0.000006485 0.000026921 0.000066897 3 6 -0.000046609 -0.000037303 -0.000059052 4 1 -0.000004770 -0.000028282 0.000005136 5 1 -0.000018626 0.000063044 -0.000019159 6 1 0.000009545 -0.000008373 -0.000020305 7 1 -0.000024105 0.000002943 -0.000046252 8 1 0.000064650 0.000050955 -0.000014399 9 6 -0.000027447 0.000050864 0.000100097 10 6 -0.000006485 -0.000026921 -0.000066897 11 6 0.000046609 0.000037303 0.000059052 12 1 0.000004770 0.000028282 -0.000005136 13 1 0.000018626 -0.000063044 0.000019159 14 1 -0.000009545 0.000008373 0.000020305 15 1 0.000024105 -0.000002943 0.000046252 16 1 -0.000064650 -0.000050955 0.000014399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100097 RMS 0.000041571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077803 RMS 0.000026476 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05673 0.00414 0.00774 0.01573 0.01620 Eigenvalues --- 0.01827 0.02473 0.03094 0.03326 0.03623 Eigenvalues --- 0.03733 0.03763 0.04884 0.05125 0.06074 Eigenvalues --- 0.06079 0.06111 0.06285 0.06693 0.06857 Eigenvalues --- 0.06906 0.07072 0.09530 0.12076 0.13462 Eigenvalues --- 0.13690 0.14078 0.16621 0.33358 0.38949 Eigenvalues --- 0.38994 0.39665 0.39763 0.39855 0.39902 Eigenvalues --- 0.40321 0.40358 0.40501 0.40525 0.45394 Eigenvalues --- 0.48011 0.54476 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 R13 1 -0.56676 0.56676 0.14311 0.14311 0.13888 R5 R1 R10 D36 D4 1 -0.13888 0.13639 -0.13639 0.12879 0.12879 RFO step: Lambda0=0.000000000D+00 Lambda=-4.65793404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301302 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 3.96D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00003 0.00000 -0.00012 -0.00012 2.62535 R2 2.03006 -0.00001 0.00000 -0.00011 -0.00011 2.02994 R3 2.03332 0.00000 0.00000 0.00013 0.00013 2.03344 R4 3.81814 -0.00003 0.00000 -0.00185 -0.00185 3.81629 R5 2.62545 -0.00002 0.00000 -0.00003 -0.00003 2.62542 R6 2.03302 0.00000 0.00000 0.00015 0.00015 2.03317 R7 2.03332 0.00000 0.00000 0.00012 0.00012 2.03345 R8 2.03007 -0.00001 0.00000 -0.00015 -0.00015 2.02992 R9 3.81814 -0.00003 0.00000 -0.00185 -0.00185 3.81629 R10 2.62546 -0.00003 0.00000 -0.00012 -0.00012 2.62535 R11 2.03006 -0.00001 0.00000 -0.00011 -0.00011 2.02994 R12 2.03332 0.00000 0.00000 0.00013 0.00013 2.03344 R13 2.62545 -0.00002 0.00000 -0.00003 -0.00003 2.62542 R14 2.03302 0.00000 0.00000 0.00015 0.00015 2.03317 R15 2.03332 0.00000 0.00000 0.00012 0.00012 2.03345 R16 2.03007 -0.00001 0.00000 -0.00015 -0.00015 2.02992 A1 2.07414 0.00002 0.00000 0.00245 0.00245 2.07659 A2 2.07746 0.00000 0.00000 -0.00199 -0.00199 2.07547 A3 1.77729 0.00002 0.00000 0.00063 0.00063 1.77792 A4 1.98655 0.00000 0.00000 -0.00019 -0.00019 1.98636 A5 1.68403 -0.00007 0.00000 -0.00207 -0.00207 1.68197 A6 1.75510 0.00002 0.00000 0.00097 0.00097 1.75608 A7 2.10231 0.00000 0.00000 0.00239 0.00239 2.10470 A8 2.06312 0.00000 0.00000 -0.00083 -0.00083 2.06229 A9 2.06322 0.00000 0.00000 -0.00110 -0.00110 2.06212 A10 2.07772 -0.00002 0.00000 -0.00266 -0.00266 2.07506 A11 2.07392 0.00003 0.00000 0.00310 0.00310 2.07702 A12 1.77729 0.00003 0.00000 0.00071 0.00071 1.77800 A13 1.98640 0.00001 0.00000 0.00030 0.00030 1.98670 A14 1.75519 0.00002 0.00000 0.00044 0.00045 1.75563 A15 1.68412 -0.00008 0.00000 -0.00244 -0.00244 1.68169 A16 1.77729 0.00002 0.00000 0.00063 0.00063 1.77792 A17 1.68403 -0.00007 0.00000 -0.00207 -0.00207 1.68197 A18 1.75510 0.00002 0.00000 0.00097 0.00097 1.75608 A19 2.07414 0.00002 0.00000 0.00245 0.00245 2.07659 A20 2.07746 0.00000 0.00000 -0.00199 -0.00199 2.07547 A21 1.98655 0.00000 0.00000 -0.00019 -0.00019 1.98636 A22 2.10231 0.00000 0.00000 0.00239 0.00239 2.10470 A23 2.06312 0.00000 0.00000 -0.00083 -0.00083 2.06229 A24 2.06322 0.00000 0.00000 -0.00110 -0.00110 2.06212 A25 1.77729 0.00003 0.00000 0.00071 0.00071 1.77800 A26 1.75519 0.00002 0.00000 0.00044 0.00045 1.75563 A27 1.68412 -0.00008 0.00000 -0.00244 -0.00244 1.68169 A28 2.07772 -0.00002 0.00000 -0.00266 -0.00266 2.07506 A29 2.07392 0.00003 0.00000 0.00310 0.00310 2.07702 A30 1.98640 0.00001 0.00000 0.00030 0.00030 1.98670 D1 -0.62462 0.00002 0.00000 -0.00122 -0.00122 -0.62584 D2 2.87184 0.00002 0.00000 -0.00241 -0.00241 2.86943 D3 3.10343 -0.00001 0.00000 -0.00166 -0.00166 3.10177 D4 0.31670 -0.00001 0.00000 -0.00284 -0.00284 0.31386 D5 1.19591 -0.00005 0.00000 -0.00243 -0.00243 1.19348 D6 -1.59082 -0.00004 0.00000 -0.00361 -0.00361 -1.59444 D7 -0.96069 0.00002 0.00000 0.00317 0.00317 -0.95752 D8 -3.10626 0.00002 0.00000 0.00562 0.00562 -3.10064 D9 1.15656 0.00003 0.00000 0.00585 0.00585 1.16241 D10 1.15676 0.00002 0.00000 0.00527 0.00527 1.16202 D11 -0.98882 0.00003 0.00000 0.00772 0.00772 -0.98109 D12 -3.00919 0.00003 0.00000 0.00795 0.00795 -3.00124 D13 -3.10595 0.00000 0.00000 0.00474 0.00474 -3.10121 D14 1.03166 0.00001 0.00000 0.00719 0.00719 1.03886 D15 -0.98871 0.00002 0.00000 0.00742 0.00742 -0.98128 D16 -3.10365 0.00002 0.00000 0.00248 0.00248 -3.10117 D17 0.62465 -0.00002 0.00000 0.00102 0.00102 0.62567 D18 -1.19591 0.00004 0.00000 0.00238 0.00239 -1.19352 D19 -0.31694 0.00001 0.00000 0.00372 0.00372 -0.31322 D20 -2.87182 -0.00003 0.00000 0.00226 0.00226 -2.86957 D21 1.59080 0.00004 0.00000 0.00362 0.00362 1.59443 D22 0.96069 -0.00002 0.00000 -0.00317 -0.00317 0.95752 D23 -1.15676 -0.00002 0.00000 -0.00527 -0.00527 -1.16202 D24 3.10595 0.00000 0.00000 -0.00474 -0.00474 3.10121 D25 3.10626 -0.00002 0.00000 -0.00562 -0.00562 3.10064 D26 0.98882 -0.00003 0.00000 -0.00772 -0.00772 0.98109 D27 -1.03166 -0.00001 0.00000 -0.00719 -0.00719 -1.03886 D28 -1.15656 -0.00003 0.00000 -0.00585 -0.00585 -1.16241 D29 3.00919 -0.00003 0.00000 -0.00795 -0.00795 3.00124 D30 0.98871 -0.00002 0.00000 -0.00742 -0.00742 0.98128 D31 -1.19591 0.00005 0.00000 0.00243 0.00243 -1.19348 D32 1.59082 0.00004 0.00000 0.00361 0.00361 1.59444 D33 0.62462 -0.00002 0.00000 0.00122 0.00122 0.62584 D34 -2.87184 -0.00002 0.00000 0.00241 0.00241 -2.86943 D35 -3.10343 0.00001 0.00000 0.00166 0.00166 -3.10177 D36 -0.31670 0.00001 0.00000 0.00284 0.00284 -0.31386 D37 1.19591 -0.00004 0.00000 -0.00238 -0.00239 1.19352 D38 3.10365 -0.00002 0.00000 -0.00248 -0.00248 3.10117 D39 -0.62465 0.00002 0.00000 -0.00102 -0.00102 -0.62567 D40 -1.59080 -0.00004 0.00000 -0.00362 -0.00362 -1.59443 D41 0.31694 -0.00001 0.00000 -0.00372 -0.00372 0.31322 D42 2.87182 0.00003 0.00000 -0.00226 -0.00226 2.86957 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010511 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-2.329275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761273 0.552057 -0.069338 2 6 0 -0.708599 -0.226954 -0.533129 3 6 0 0.528036 -0.193206 0.099154 4 1 0 -0.751074 -0.586743 -1.546205 5 1 0 -1.867272 0.707324 0.988282 6 1 0 -2.696330 0.533225 -0.601504 7 1 0 1.334989 -0.778880 -0.305452 8 1 0 0.564147 -0.083905 1.167157 9 6 0 1.167469 1.671810 -0.338115 10 6 0 0.114795 2.450821 0.125675 11 6 0 -1.121840 2.417073 -0.506607 12 1 0 0.157270 2.810610 1.138751 13 1 0 1.273468 1.516543 -1.395736 14 1 0 2.102526 1.690641 0.194050 15 1 0 -1.928793 3.002747 -0.102002 16 1 0 -1.157951 2.307772 -1.574610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389274 0.000000 3 C 2.413450 1.389312 0.000000 4 H 2.120968 1.075907 2.120896 0.000000 5 H 1.074200 2.128401 2.709060 3.056818 0.000000 6 H 1.076052 2.129231 3.378633 2.435326 1.801407 7 H 3.378458 2.129016 1.076054 2.434757 3.759923 8 H 2.709417 2.128689 1.074189 3.056957 2.563169 9 C 3.147001 2.676372 2.019496 3.200211 3.449524 10 C 2.676372 2.877930 2.676257 3.573753 2.777132 11 C 2.019496 2.676257 3.146839 3.200179 2.390315 12 H 3.200211 3.573753 3.200179 4.424487 2.923222 13 H 3.449524 2.777132 2.390315 2.923222 4.025249 14 H 4.036668 3.479711 2.457012 4.044503 4.166176 15 H 2.456626 3.479327 4.036160 4.044402 2.541943 16 H 2.390058 2.776947 3.449482 2.923110 3.103706 6 7 8 9 10 6 H 0.000000 7 H 4.249800 0.000000 8 H 3.760282 1.801600 0.000000 9 C 4.036668 2.456626 2.390058 0.000000 10 C 3.479711 3.479327 2.776947 1.389274 0.000000 11 C 2.457012 4.036160 3.449482 2.413450 1.389312 12 H 4.044503 4.044402 2.923110 2.120968 1.075907 13 H 4.166176 2.541943 3.103706 1.074200 2.128401 14 H 5.000154 2.633848 2.542157 1.076052 2.129231 15 H 2.633848 4.999436 4.165685 3.378458 2.129016 16 H 2.542157 4.165685 4.025298 2.709417 2.128689 11 12 13 14 15 11 C 0.000000 12 H 2.120896 0.000000 13 H 2.709060 3.056818 0.000000 14 H 3.378633 2.435326 1.801407 0.000000 15 H 1.076054 2.434757 3.759923 4.249800 0.000000 16 H 1.074189 3.056957 2.563169 3.760282 1.801600 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464371 -0.559877 0.134389 2 6 0 -0.411697 -1.338888 -0.329402 3 6 0 0.824938 -1.305139 0.302880 4 1 0 -0.454172 -1.698677 -1.342478 5 1 0 -1.570370 -0.404610 1.192009 6 1 0 -2.399428 -0.578708 -0.397777 7 1 0 1.631891 -1.890814 -0.101725 8 1 0 0.861049 -1.195838 1.370884 9 6 0 1.464371 0.559877 -0.134389 10 6 0 0.411697 1.338888 0.329402 11 6 0 -0.824938 1.305139 -0.302880 12 1 0 0.454172 1.698677 1.342478 13 1 0 1.570370 0.404610 -1.192009 14 1 0 2.399428 0.578708 0.397777 15 1 0 -1.631891 1.890814 0.101725 16 1 0 -0.861049 1.195838 -1.370884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884064 4.0365840 2.4713198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7628558703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000025 0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318588 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047770 -0.000027082 -0.000016043 2 6 -0.000016694 -0.000101029 0.000158117 3 6 0.000050476 -0.000021308 -0.000117504 4 1 0.000007811 0.000048712 0.000021935 5 1 0.000086284 -0.000158913 0.000035483 6 1 -0.000026874 0.000074635 0.000073425 7 1 0.000065165 0.000022312 0.000135479 8 1 -0.000188147 -0.000111566 0.000014140 9 6 0.000047770 0.000027082 0.000016043 10 6 0.000016694 0.000101029 -0.000158117 11 6 -0.000050476 0.000021308 0.000117504 12 1 -0.000007811 -0.000048712 -0.000021935 13 1 -0.000086284 0.000158913 -0.000035483 14 1 0.000026874 -0.000074635 -0.000073425 15 1 -0.000065165 -0.000022312 -0.000135479 16 1 0.000188147 0.000111566 -0.000014140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188147 RMS 0.000085457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170696 RMS 0.000062973 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05673 0.00774 0.00863 0.01573 0.01581 Eigenvalues --- 0.01823 0.02474 0.03098 0.03326 0.03628 Eigenvalues --- 0.03733 0.03734 0.04884 0.05126 0.06075 Eigenvalues --- 0.06100 0.06152 0.06285 0.06697 0.06858 Eigenvalues --- 0.06907 0.07378 0.09568 0.12089 0.13506 Eigenvalues --- 0.13701 0.14092 0.16619 0.33359 0.38949 Eigenvalues --- 0.38998 0.39665 0.39763 0.39856 0.39902 Eigenvalues --- 0.40321 0.40358 0.40501 0.40526 0.45396 Eigenvalues --- 0.48015 0.54525 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 R13 1 -0.56690 0.56690 0.14296 0.14296 0.13904 R5 R1 R10 D36 D4 1 -0.13904 0.13657 -0.13657 0.12866 0.12866 RFO step: Lambda0=0.000000000D+00 Lambda=-7.75879246D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207718 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 9.35D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00004 0.00000 0.00001 0.00001 2.62536 R2 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R3 2.03344 -0.00001 0.00000 -0.00010 -0.00010 2.03334 R4 3.81629 0.00017 0.00000 0.00162 0.00162 3.81792 R5 2.62542 -0.00009 0.00000 -0.00006 -0.00006 2.62536 R6 2.03317 -0.00004 0.00000 -0.00011 -0.00011 2.03306 R7 2.03345 -0.00001 0.00000 -0.00011 -0.00011 2.03334 R8 2.02992 0.00000 0.00000 0.00010 0.00010 2.03002 R9 3.81629 0.00017 0.00000 0.00162 0.00162 3.81792 R10 2.62535 -0.00004 0.00000 0.00001 0.00001 2.62536 R11 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R12 2.03344 -0.00001 0.00000 -0.00010 -0.00010 2.03334 R13 2.62542 -0.00009 0.00000 -0.00006 -0.00006 2.62536 R14 2.03317 -0.00004 0.00000 -0.00011 -0.00011 2.03306 R15 2.03345 -0.00001 0.00000 -0.00011 -0.00011 2.03334 R16 2.02992 0.00000 0.00000 0.00010 0.00010 2.03002 A1 2.07659 -0.00008 0.00000 -0.00182 -0.00182 2.07477 A2 2.07547 0.00005 0.00000 0.00159 0.00159 2.07706 A3 1.77792 -0.00001 0.00000 -0.00027 -0.00027 1.77764 A4 1.98636 0.00000 0.00000 0.00017 0.00017 1.98653 A5 1.68197 0.00012 0.00000 0.00123 0.00123 1.68320 A6 1.75608 -0.00006 0.00000 -0.00089 -0.00089 1.75519 A7 2.10470 0.00003 0.00000 -0.00163 -0.00163 2.10307 A8 2.06229 -0.00003 0.00000 0.00058 0.00058 2.06287 A9 2.06212 -0.00001 0.00000 0.00075 0.00075 2.06287 A10 2.07506 0.00008 0.00000 0.00197 0.00197 2.07703 A11 2.07702 -0.00011 0.00000 -0.00225 -0.00225 2.07477 A12 1.77800 -0.00004 0.00000 -0.00038 -0.00038 1.77762 A13 1.98670 -0.00002 0.00000 -0.00017 -0.00017 1.98653 A14 1.75563 -0.00003 0.00000 -0.00040 -0.00040 1.75523 A15 1.68169 0.00014 0.00000 0.00153 0.00153 1.68322 A16 1.77792 -0.00001 0.00000 -0.00027 -0.00027 1.77764 A17 1.68197 0.00012 0.00000 0.00123 0.00123 1.68320 A18 1.75608 -0.00006 0.00000 -0.00089 -0.00089 1.75519 A19 2.07659 -0.00008 0.00000 -0.00182 -0.00182 2.07477 A20 2.07547 0.00005 0.00000 0.00159 0.00159 2.07706 A21 1.98636 0.00000 0.00000 0.00017 0.00017 1.98653 A22 2.10470 0.00003 0.00000 -0.00163 -0.00163 2.10307 A23 2.06229 -0.00003 0.00000 0.00058 0.00058 2.06287 A24 2.06212 -0.00001 0.00000 0.00075 0.00075 2.06287 A25 1.77800 -0.00004 0.00000 -0.00038 -0.00038 1.77762 A26 1.75563 -0.00003 0.00000 -0.00040 -0.00040 1.75523 A27 1.68169 0.00014 0.00000 0.00153 0.00153 1.68322 A28 2.07506 0.00008 0.00000 0.00197 0.00197 2.07703 A29 2.07702 -0.00011 0.00000 -0.00225 -0.00225 2.07477 A30 1.98670 -0.00002 0.00000 -0.00017 -0.00017 1.98653 D1 -0.62584 -0.00007 0.00000 0.00076 0.00076 -0.62508 D2 2.86943 -0.00004 0.00000 0.00153 0.00153 2.87096 D3 3.10177 -0.00002 0.00000 0.00082 0.00082 3.10259 D4 0.31386 0.00001 0.00000 0.00159 0.00159 0.31544 D5 1.19348 0.00004 0.00000 0.00142 0.00141 1.19489 D6 -1.59444 0.00007 0.00000 0.00218 0.00218 -1.59226 D7 -0.95752 0.00002 0.00000 -0.00205 -0.00205 -0.95957 D8 -3.10064 -0.00004 0.00000 -0.00391 -0.00391 -3.10454 D9 1.16241 -0.00006 0.00000 -0.00404 -0.00404 1.15837 D10 1.16202 -0.00003 0.00000 -0.00366 -0.00366 1.15836 D11 -0.98109 -0.00009 0.00000 -0.00551 -0.00551 -0.98661 D12 -3.00124 -0.00011 0.00000 -0.00565 -0.00565 -3.00688 D13 -3.10121 -0.00001 0.00000 -0.00335 -0.00335 -3.10456 D14 1.03886 -0.00007 0.00000 -0.00521 -0.00521 1.03365 D15 -0.98128 -0.00008 0.00000 -0.00534 -0.00534 -0.98662 D16 -3.10117 0.00000 0.00000 -0.00145 -0.00145 -3.10262 D17 0.62567 0.00009 0.00000 -0.00057 -0.00057 0.62510 D18 -1.19352 -0.00002 0.00000 -0.00136 -0.00136 -1.19488 D19 -0.31322 -0.00003 0.00000 -0.00225 -0.00225 -0.31547 D20 -2.86957 0.00006 0.00000 -0.00137 -0.00137 -2.87093 D21 1.59443 -0.00005 0.00000 -0.00216 -0.00216 1.59227 D22 0.95752 -0.00002 0.00000 0.00205 0.00205 0.95957 D23 -1.16202 0.00003 0.00000 0.00366 0.00366 -1.15836 D24 3.10121 0.00001 0.00000 0.00335 0.00335 3.10456 D25 3.10064 0.00004 0.00000 0.00391 0.00391 3.10454 D26 0.98109 0.00009 0.00000 0.00551 0.00551 0.98661 D27 -1.03886 0.00007 0.00000 0.00521 0.00521 -1.03365 D28 -1.16241 0.00006 0.00000 0.00404 0.00404 -1.15837 D29 3.00124 0.00011 0.00000 0.00565 0.00565 3.00688 D30 0.98128 0.00008 0.00000 0.00534 0.00534 0.98662 D31 -1.19348 -0.00004 0.00000 -0.00142 -0.00141 -1.19489 D32 1.59444 -0.00007 0.00000 -0.00218 -0.00218 1.59226 D33 0.62584 0.00007 0.00000 -0.00076 -0.00076 0.62508 D34 -2.86943 0.00004 0.00000 -0.00153 -0.00153 -2.87096 D35 -3.10177 0.00002 0.00000 -0.00082 -0.00082 -3.10259 D36 -0.31386 -0.00001 0.00000 -0.00159 -0.00159 -0.31544 D37 1.19352 0.00002 0.00000 0.00136 0.00136 1.19488 D38 3.10117 0.00000 0.00000 0.00145 0.00145 3.10262 D39 -0.62567 -0.00009 0.00000 0.00057 0.00057 -0.62510 D40 -1.59443 0.00005 0.00000 0.00216 0.00216 -1.59227 D41 0.31322 0.00003 0.00000 0.00225 0.00225 0.31547 D42 2.86957 -0.00006 0.00000 0.00137 0.00137 2.87093 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.007423 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-3.879407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760782 0.551505 -0.068763 2 6 0 -0.708582 -0.227350 -0.533908 3 6 0 0.527472 -0.193360 0.099428 4 1 0 -0.750678 -0.585543 -1.547504 5 1 0 -1.864327 0.705001 0.989400 6 1 0 -2.696895 0.534225 -0.599010 7 1 0 1.335970 -0.778577 -0.302593 8 1 0 0.560219 -0.084251 1.167610 9 6 0 1.166978 1.672361 -0.338690 10 6 0 0.114778 2.451217 0.126454 11 6 0 -1.121276 2.417227 -0.506881 12 1 0 0.156874 2.809409 1.140050 13 1 0 1.270523 1.518865 -1.396854 14 1 0 2.103091 1.689642 0.191556 15 1 0 -1.929774 3.002443 -0.104860 16 1 0 -1.154023 2.308117 -1.575064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389280 0.000000 3 C 2.412305 1.389280 0.000000 4 H 2.121287 1.075849 2.121287 0.000000 5 H 1.074241 2.127320 2.705514 3.056403 0.000000 6 H 1.075996 2.130170 3.378422 2.437474 1.801494 7 H 3.378411 2.130152 1.075996 2.437450 3.756614 8 H 2.705522 2.127321 1.074240 3.056401 2.555992 9 C 3.146578 2.676703 2.020354 3.199495 3.447958 10 C 2.676703 2.879014 2.676721 3.573942 2.776833 11 C 2.020354 2.676721 3.146608 3.199510 2.392216 12 H 3.199495 3.573942 3.199510 4.424059 2.921726 13 H 3.447958 2.776833 2.392216 2.921726 4.022917 14 H 4.036413 3.479463 2.456982 4.042870 4.164910 15 H 2.457022 3.479505 4.036452 4.042911 2.545570 16 H 2.392234 2.776872 3.448004 2.921766 3.106604 6 7 8 9 10 6 H 0.000000 7 H 4.251506 0.000000 8 H 3.756627 1.801493 0.000000 9 C 4.036413 2.457022 2.392234 0.000000 10 C 3.479463 3.479505 2.776872 1.389280 0.000000 11 C 2.456982 4.036452 3.448004 2.412305 1.389280 12 H 4.042870 4.042911 2.921766 2.121287 1.075849 13 H 4.164910 2.545570 3.106604 1.074241 2.127320 14 H 4.999985 2.631494 2.545551 1.075996 2.130170 15 H 2.631494 5.000029 4.164963 3.378411 2.130152 16 H 2.545551 4.164963 4.022972 2.705522 2.127321 11 12 13 14 15 11 C 0.000000 12 H 2.121287 0.000000 13 H 2.705514 3.056403 0.000000 14 H 3.378422 2.437474 1.801494 0.000000 15 H 1.075996 2.437450 3.756614 4.251506 0.000000 16 H 1.074240 3.056401 2.555992 3.756627 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463880 -0.560428 0.134963 2 6 0 -0.411680 -1.339284 -0.330181 3 6 0 0.824374 -1.305293 0.303155 4 1 0 -0.453776 -1.697476 -1.343777 5 1 0 -1.567425 -0.406932 1.193127 6 1 0 -2.399993 -0.577709 -0.395283 7 1 0 1.632872 -1.890510 -0.098867 8 1 0 0.857121 -1.196184 1.371337 9 6 0 1.463880 0.560428 -0.134963 10 6 0 0.411680 1.339284 0.330181 11 6 0 -0.824374 1.305293 -0.303155 12 1 0 0.453776 1.697476 1.343777 13 1 0 1.567425 0.406932 -1.193127 14 1 0 2.399993 0.577709 0.395283 15 1 0 -1.632872 1.890510 0.098867 16 1 0 -0.857121 1.196184 -1.371337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907702 4.0339161 2.4717777 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7622812895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000013 -0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322471 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005460 -0.000004314 -0.000020599 2 6 -0.000002932 0.000005169 0.000025428 3 6 -0.000000435 -0.000010858 -0.000021408 4 1 0.000001708 0.000005069 -0.000000096 5 1 0.000001250 -0.000000920 -0.000001157 6 1 -0.000001065 -0.000006565 0.000006251 7 1 -0.000000672 -0.000002607 0.000006087 8 1 -0.000001164 0.000001809 -0.000000751 9 6 0.000005460 0.000004314 0.000020599 10 6 0.000002932 -0.000005169 -0.000025428 11 6 0.000000435 0.000010858 0.000021408 12 1 -0.000001708 -0.000005069 0.000000096 13 1 -0.000001250 0.000000920 0.000001157 14 1 0.000001065 0.000006565 -0.000006251 15 1 0.000000672 0.000002607 -0.000006087 16 1 0.000001164 -0.000001809 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025428 RMS 0.000008889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007821 RMS 0.000003462 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05673 0.00774 0.00984 0.01573 0.01584 Eigenvalues --- 0.01905 0.02473 0.03097 0.03326 0.03634 Eigenvalues --- 0.03733 0.03821 0.04884 0.05126 0.06074 Eigenvalues --- 0.06100 0.06191 0.06285 0.06698 0.06857 Eigenvalues --- 0.06906 0.07783 0.09631 0.12078 0.13499 Eigenvalues --- 0.13694 0.14088 0.16620 0.33358 0.38949 Eigenvalues --- 0.39001 0.39665 0.39764 0.39855 0.39902 Eigenvalues --- 0.40321 0.40358 0.40501 0.40526 0.45395 Eigenvalues --- 0.48017 0.54503 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 R13 1 -0.56680 0.56680 0.14307 0.14307 0.13893 R5 R1 R10 D36 D4 1 -0.13893 0.13646 -0.13646 0.12876 0.12876 RFO step: Lambda0=0.000000000D+00 Lambda=-1.46495506D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.20D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 3.81792 0.00001 0.00000 0.00017 0.00017 3.81809 R5 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81792 0.00001 0.00000 0.00017 0.00017 3.81809 R10 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A2 2.07706 0.00000 0.00000 -0.00001 -0.00001 2.07705 A3 1.77764 0.00000 0.00000 -0.00004 -0.00004 1.77760 A4 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 A5 1.68320 0.00000 0.00000 0.00000 0.00000 1.68319 A6 1.75519 0.00001 0.00000 0.00013 0.00013 1.75532 A7 2.10307 0.00001 0.00000 0.00009 0.00009 2.10316 A8 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06282 A9 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06282 A10 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A11 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07475 A12 1.77762 0.00000 0.00000 -0.00003 -0.00003 1.77759 A13 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 A14 1.75523 0.00000 0.00000 0.00006 0.00006 1.75530 A15 1.68322 0.00000 0.00000 -0.00003 -0.00003 1.68319 A16 1.77764 0.00000 0.00000 -0.00004 -0.00004 1.77760 A17 1.68320 0.00000 0.00000 0.00000 0.00000 1.68319 A18 1.75519 0.00001 0.00000 0.00013 0.00013 1.75532 A19 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A20 2.07706 0.00000 0.00000 -0.00001 -0.00001 2.07705 A21 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 A22 2.10307 0.00001 0.00000 0.00009 0.00009 2.10316 A23 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06282 A24 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06282 A25 1.77762 0.00000 0.00000 -0.00003 -0.00003 1.77759 A26 1.75523 0.00000 0.00000 0.00006 0.00006 1.75530 A27 1.68322 0.00000 0.00000 -0.00003 -0.00003 1.68319 A28 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A29 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07475 A30 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 D1 -0.62508 0.00000 0.00000 0.00007 0.00007 -0.62501 D2 2.87096 0.00000 0.00000 0.00007 0.00007 2.87103 D3 3.10259 0.00000 0.00000 0.00015 0.00015 3.10275 D4 0.31544 0.00001 0.00000 0.00015 0.00015 0.31560 D5 1.19489 0.00000 0.00000 0.00003 0.00003 1.19492 D6 -1.59226 0.00000 0.00000 0.00003 0.00003 -1.59223 D7 -0.95957 0.00001 0.00000 0.00007 0.00007 -0.95950 D8 -3.10454 0.00000 0.00000 0.00003 0.00003 -3.10452 D9 1.15837 0.00000 0.00000 0.00003 0.00003 1.15840 D10 1.15836 0.00000 0.00000 0.00003 0.00003 1.15839 D11 -0.98661 0.00000 0.00000 -0.00001 -0.00001 -0.98662 D12 -3.00688 0.00000 0.00000 -0.00001 -0.00001 -3.00689 D13 -3.10456 0.00000 0.00000 0.00005 0.00005 -3.10451 D14 1.03365 0.00000 0.00000 0.00001 0.00001 1.03366 D15 -0.98662 0.00000 0.00000 0.00001 0.00001 -0.98662 D16 -3.10262 0.00000 0.00000 -0.00011 -0.00011 -3.10272 D17 0.62510 0.00000 0.00000 -0.00010 -0.00010 0.62500 D18 -1.19488 0.00000 0.00000 -0.00004 -0.00004 -1.19492 D19 -0.31547 0.00000 0.00000 -0.00010 -0.00010 -0.31557 D20 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D21 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59223 D22 0.95957 -0.00001 0.00000 -0.00007 -0.00007 0.95950 D23 -1.15836 0.00000 0.00000 -0.00003 -0.00003 -1.15839 D24 3.10456 0.00000 0.00000 -0.00005 -0.00005 3.10451 D25 3.10454 0.00000 0.00000 -0.00003 -0.00003 3.10452 D26 0.98661 0.00000 0.00000 0.00001 0.00001 0.98662 D27 -1.03365 0.00000 0.00000 -0.00001 -0.00001 -1.03366 D28 -1.15837 0.00000 0.00000 -0.00003 -0.00003 -1.15840 D29 3.00688 0.00000 0.00000 0.00001 0.00001 3.00689 D30 0.98662 0.00000 0.00000 -0.00001 -0.00001 0.98662 D31 -1.19489 0.00000 0.00000 -0.00003 -0.00003 -1.19492 D32 1.59226 0.00000 0.00000 -0.00003 -0.00003 1.59223 D33 0.62508 0.00000 0.00000 -0.00007 -0.00007 0.62501 D34 -2.87096 0.00000 0.00000 -0.00007 -0.00007 -2.87103 D35 -3.10259 0.00000 0.00000 -0.00015 -0.00015 -3.10275 D36 -0.31544 -0.00001 0.00000 -0.00015 -0.00015 -0.31560 D37 1.19488 0.00000 0.00000 0.00004 0.00004 1.19492 D38 3.10262 0.00000 0.00000 0.00011 0.00011 3.10272 D39 -0.62510 0.00000 0.00000 0.00010 0.00010 -0.62500 D40 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59223 D41 0.31547 0.00000 0.00000 0.00010 0.00010 0.31557 D42 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-7.324762D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,6) 1.076 -DE/DX = 0.0 ! ! R4 R(1,11) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,14) 1.076 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0758 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.8754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.0068 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.8514 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.8195 -DE/DX = 0.0 ! ! A5 A(5,1,11) 96.4401 -DE/DX = 0.0 ! ! A6 A(6,1,11) 100.5649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4969 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.1937 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.1937 -DE/DX = 0.0 ! ! A10 A(2,3,7) 119.0052 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.8756 -DE/DX = 0.0 ! ! A12 A(2,3,9) 101.8504 -DE/DX = 0.0 ! ! A13 A(7,3,8) 113.8195 -DE/DX = 0.0 ! ! A14 A(7,3,9) 100.5675 -DE/DX = 0.0 ! ! A15 A(8,3,9) 96.4413 -DE/DX = 0.0 ! ! A16 A(3,9,10) 101.8514 -DE/DX = 0.0 ! ! A17 A(3,9,13) 96.4401 -DE/DX = 0.0 ! ! A18 A(3,9,14) 100.5649 -DE/DX = 0.0 ! ! A19 A(10,9,13) 118.8754 -DE/DX = 0.0 ! ! A20 A(10,9,14) 119.0068 -DE/DX = 0.0 ! ! A21 A(13,9,14) 113.8195 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.4969 -DE/DX = 0.0 ! ! A23 A(9,10,12) 118.1937 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.1937 -DE/DX = 0.0 ! ! A25 A(1,11,10) 101.8504 -DE/DX = 0.0 ! ! A26 A(1,11,15) 100.5675 -DE/DX = 0.0 ! ! A27 A(1,11,16) 96.4413 -DE/DX = 0.0 ! ! A28 A(10,11,15) 119.0052 -DE/DX = 0.0 ! ! A29 A(10,11,16) 118.8756 -DE/DX = 0.0 ! ! A30 A(15,11,16) 113.8195 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -35.8144 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 164.4938 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 177.7654 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 18.0736 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 68.4623 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -91.2295 -DE/DX = 0.0 ! ! D7 D(2,1,11,10) -54.9795 -DE/DX = 0.0 ! ! D8 D(2,1,11,15) -177.8772 -DE/DX = 0.0 ! ! D9 D(2,1,11,16) 66.3695 -DE/DX = 0.0 ! ! D10 D(5,1,11,10) 66.3692 -DE/DX = 0.0 ! ! D11 D(5,1,11,15) -56.5285 -DE/DX = 0.0 ! ! D12 D(5,1,11,16) -172.2818 -DE/DX = 0.0 ! ! D13 D(6,1,11,10) -177.8784 -DE/DX = 0.0 ! ! D14 D(6,1,11,15) 59.2239 -DE/DX = 0.0 ! ! D15 D(6,1,11,16) -56.5294 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -177.7668 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 35.8157 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -68.4618 -DE/DX = 0.0 ! ! D19 D(4,2,3,7) -18.0749 -DE/DX = 0.0 ! ! D20 D(4,2,3,8) -164.4924 -DE/DX = 0.0 ! ! D21 D(4,2,3,9) 91.2301 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) 54.9795 -DE/DX = 0.0 ! ! D23 D(2,3,9,13) -66.3692 -DE/DX = 0.0 ! ! D24 D(2,3,9,14) 177.8784 -DE/DX = 0.0 ! ! D25 D(7,3,9,10) 177.8772 -DE/DX = 0.0 ! ! D26 D(7,3,9,13) 56.5285 -DE/DX = 0.0 ! ! D27 D(7,3,9,14) -59.2239 -DE/DX = 0.0 ! ! D28 D(8,3,9,10) -66.3695 -DE/DX = 0.0 ! ! D29 D(8,3,9,13) 172.2818 -DE/DX = 0.0 ! ! D30 D(8,3,9,14) 56.5294 -DE/DX = 0.0 ! ! D31 D(3,9,10,11) -68.4623 -DE/DX = 0.0 ! ! D32 D(3,9,10,12) 91.2295 -DE/DX = 0.0 ! ! D33 D(13,9,10,11) 35.8144 -DE/DX = 0.0 ! ! D34 D(13,9,10,12) -164.4938 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) -177.7654 -DE/DX = 0.0 ! ! D36 D(14,9,10,12) -18.0736 -DE/DX = 0.0 ! ! D37 D(9,10,11,1) 68.4618 -DE/DX = 0.0 ! ! D38 D(9,10,11,15) 177.7668 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) -35.8157 -DE/DX = 0.0 ! ! D40 D(12,10,11,1) -91.2301 -DE/DX = 0.0 ! ! D41 D(12,10,11,15) 18.0749 -DE/DX = 0.0 ! ! D42 D(12,10,11,16) 164.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760782 0.551505 -0.068763 2 6 0 -0.708582 -0.227350 -0.533908 3 6 0 0.527472 -0.193360 0.099428 4 1 0 -0.750678 -0.585543 -1.547504 5 1 0 -1.864327 0.705001 0.989400 6 1 0 -2.696895 0.534225 -0.599010 7 1 0 1.335970 -0.778577 -0.302593 8 1 0 0.560219 -0.084251 1.167610 9 6 0 1.166978 1.672361 -0.338690 10 6 0 0.114778 2.451217 0.126454 11 6 0 -1.121276 2.417227 -0.506881 12 1 0 0.156874 2.809409 1.140050 13 1 0 1.270523 1.518865 -1.396854 14 1 0 2.103091 1.689642 0.191556 15 1 0 -1.929774 3.002443 -0.104860 16 1 0 -1.154023 2.308117 -1.575064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389280 0.000000 3 C 2.412305 1.389280 0.000000 4 H 2.121287 1.075849 2.121287 0.000000 5 H 1.074241 2.127320 2.705514 3.056403 0.000000 6 H 1.075996 2.130170 3.378422 2.437474 1.801494 7 H 3.378411 2.130152 1.075996 2.437450 3.756614 8 H 2.705522 2.127321 1.074240 3.056401 2.555992 9 C 3.146578 2.676703 2.020354 3.199495 3.447958 10 C 2.676703 2.879014 2.676721 3.573942 2.776833 11 C 2.020354 2.676721 3.146608 3.199510 2.392216 12 H 3.199495 3.573942 3.199510 4.424059 2.921726 13 H 3.447958 2.776833 2.392216 2.921726 4.022917 14 H 4.036413 3.479463 2.456982 4.042870 4.164910 15 H 2.457022 3.479505 4.036452 4.042911 2.545570 16 H 2.392234 2.776872 3.448004 2.921766 3.106604 6 7 8 9 10 6 H 0.000000 7 H 4.251506 0.000000 8 H 3.756627 1.801493 0.000000 9 C 4.036413 2.457022 2.392234 0.000000 10 C 3.479463 3.479505 2.776872 1.389280 0.000000 11 C 2.456982 4.036452 3.448004 2.412305 1.389280 12 H 4.042870 4.042911 2.921766 2.121287 1.075849 13 H 4.164910 2.545570 3.106604 1.074241 2.127320 14 H 4.999985 2.631494 2.545551 1.075996 2.130170 15 H 2.631494 5.000029 4.164963 3.378411 2.130152 16 H 2.545551 4.164963 4.022972 2.705522 2.127321 11 12 13 14 15 11 C 0.000000 12 H 2.121287 0.000000 13 H 2.705514 3.056403 0.000000 14 H 3.378422 2.437474 1.801494 0.000000 15 H 1.075996 2.437450 3.756614 4.251506 0.000000 16 H 1.074240 3.056401 2.555992 3.756627 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463880 -0.560428 0.134963 2 6 0 -0.411680 -1.339284 -0.330181 3 6 0 0.824374 -1.305293 0.303155 4 1 0 -0.453776 -1.697476 -1.343777 5 1 0 -1.567425 -0.406932 1.193127 6 1 0 -2.399993 -0.577709 -0.395283 7 1 0 1.632872 -1.890510 -0.098867 8 1 0 0.857121 -1.196184 1.371337 9 6 0 1.463880 0.560428 -0.134963 10 6 0 0.411680 1.339284 0.330181 11 6 0 -0.824374 1.305293 -0.303155 12 1 0 0.453776 1.697476 1.343777 13 1 0 1.567425 0.406932 -1.193127 14 1 0 2.399993 0.577709 0.395283 15 1 0 -1.632872 1.890510 0.098867 16 1 0 -0.857121 1.196184 -1.371337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907702 4.0339161 2.4717777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50794 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88002 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45974 1.48854 1.61265 1.62740 1.67689 Alpha virt. eigenvalues -- 1.77724 1.95847 2.00061 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373193 0.438448 -0.112873 -0.042371 0.397087 0.387638 2 C 0.438448 5.303785 0.438446 0.407693 -0.049724 -0.044481 3 C -0.112873 0.438446 5.373193 -0.042371 0.000555 0.003386 4 H -0.042371 0.407693 -0.042371 0.468712 0.002274 -0.002378 5 H 0.397087 -0.049724 0.000555 0.002274 0.474385 -0.024074 6 H 0.387638 -0.044481 0.003386 -0.002378 -0.024074 0.471764 7 H 0.003386 -0.044484 0.387639 -0.002378 -0.000042 -0.000062 8 H 0.000555 -0.049724 0.397086 0.002274 0.001855 -0.000042 9 C -0.018454 -0.055823 0.093314 0.000217 0.000461 0.000187 10 C -0.055823 -0.052666 -0.055820 0.000010 -0.006389 0.001084 11 C 0.093314 -0.055820 -0.018453 0.000217 -0.021008 -0.010556 12 H 0.000217 0.000010 0.000217 0.000004 0.000398 -0.000016 13 H 0.000461 -0.006389 -0.021008 0.000398 -0.000005 -0.000011 14 H 0.000187 0.001084 -0.010556 -0.000016 -0.000011 0.000000 15 H -0.010555 0.001084 0.000187 -0.000016 -0.000563 -0.000292 16 H -0.021007 -0.006389 0.000461 0.000398 0.000959 -0.000563 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018454 -0.055823 0.093314 0.000217 2 C -0.044484 -0.049724 -0.055823 -0.052666 -0.055820 0.000010 3 C 0.387639 0.397086 0.093314 -0.055820 -0.018453 0.000217 4 H -0.002378 0.002274 0.000217 0.000010 0.000217 0.000004 5 H -0.000042 0.001855 0.000461 -0.006389 -0.021008 0.000398 6 H -0.000062 -0.000042 0.000187 0.001084 -0.010556 -0.000016 7 H 0.471767 -0.024075 -0.010555 0.001084 0.000187 -0.000016 8 H -0.024075 0.474384 -0.021007 -0.006389 0.000461 0.000398 9 C -0.010555 -0.021007 5.373193 0.438448 -0.112873 -0.042371 10 C 0.001084 -0.006389 0.438448 5.303785 0.438446 0.407693 11 C 0.000187 0.000461 -0.112873 0.438446 5.373193 -0.042371 12 H -0.000016 0.000398 -0.042371 0.407693 -0.042371 0.468712 13 H -0.000563 0.000959 0.397087 -0.049724 0.000555 0.002274 14 H -0.000292 -0.000563 0.387638 -0.044481 0.003386 -0.002378 15 H 0.000000 -0.000011 0.003386 -0.044484 0.387639 -0.002378 16 H -0.000011 -0.000005 0.000555 -0.049724 0.397086 0.002274 13 14 15 16 1 C 0.000461 0.000187 -0.010555 -0.021007 2 C -0.006389 0.001084 0.001084 -0.006389 3 C -0.021008 -0.010556 0.000187 0.000461 4 H 0.000398 -0.000016 -0.000016 0.000398 5 H -0.000005 -0.000011 -0.000563 0.000959 6 H -0.000011 0.000000 -0.000292 -0.000563 7 H -0.000563 -0.000292 0.000000 -0.000011 8 H 0.000959 -0.000563 -0.000011 -0.000005 9 C 0.397087 0.387638 0.003386 0.000555 10 C -0.049724 -0.044481 -0.044484 -0.049724 11 C 0.000555 0.003386 0.387639 0.397086 12 H 0.002274 -0.002378 -0.002378 0.002274 13 H 0.474385 -0.024074 -0.000042 0.001855 14 H -0.024074 0.471764 -0.000062 -0.000042 15 H -0.000042 -0.000062 0.471767 -0.024075 16 H 0.001855 -0.000042 -0.024075 0.474384 Mulliken charges: 1 1 C -0.433403 2 C -0.225050 3 C -0.433403 4 H 0.207336 5 H 0.223845 6 H 0.218417 7 H 0.218415 8 H 0.223845 9 C -0.433403 10 C -0.225050 11 C -0.433403 12 H 0.207336 13 H 0.223845 14 H 0.218417 15 H 0.218415 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 2 C -0.017714 3 C 0.008856 9 C 0.008858 10 C -0.017714 11 C 0.008856 Electronic spatial extent (au): = 569.8685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5689 YY= -43.5970 ZZ= -36.7282 XY= -2.7088 XZ= 0.6082 YZ= 1.6232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3958 YY= -4.6323 ZZ= 2.2365 XY= -2.7088 XZ= 0.6082 YZ= 1.6232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.4486 YYYY= -392.2884 ZZZZ= -87.6376 XXXY= -9.6900 XXXZ= -4.7205 YYYX= -20.1627 YYYZ= 8.4332 ZZZX= -8.6021 ZZZY= 0.3540 XXYY= -115.3239 XXZZ= -68.6300 YYZZ= -72.7906 XXYZ= 2.7108 YYXZ= -2.0053 ZZXY= -0.8995 N-N= 2.317622812895D+02 E-N=-1.001865405819D+03 KE= 2.312267426637D+02 Symmetry AG KE= 1.142143970107D+02 Symmetry AU KE= 1.170123456531D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|SM1712|15-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-1.7607815107,0.5515051985,-0.0687634985|C,-0.70858 20639,-0.2273503148,-0.5339078729|C,0.5274720556,-0.193360121,0.099427 7039|H,-0.7506782465,-0.5855429757,-1.5475037914|H,-1.8643267036,0.705 0011866,0.9894000905|H,-2.6968951138,0.5342245147,-0.5990097915|H,1.33 59696216,-0.7785766546,-0.3025934722|H,0.5602186476,-0.0842506518,1.16 76100063|C,1.1669775107,1.6723612415,-0.3386902615|C,0.1147780639,2.45 12167548,0.1264541129|C,-1.1212760556,2.417226561,-0.5068814639|H,0.15 68742465,2.8094094157,1.1400500314|H,1.2705227036,1.5188652534,-1.3968 538505|H,2.1030911138,1.6896419253,0.1915560315|H,-1.9297736216,3.0024 430946,-0.1048602878|H,-1.1540226476,2.3081170918,-1.5750637663||Versi on=EM64W-G09RevD.01|State=1-AG|HF=-231.6193225|RMSD=3.614e-009|RMSF=8. 889e-006|Dipole=0.,0.,0.|Quadrupole=1.7812297,-3.4440118,1.6627821,-2. 0139634,0.4522034,1.2067802|PG=CI [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:44:32 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7607815107,0.5515051985,-0.0687634985 C,0,-0.7085820639,-0.2273503148,-0.5339078729 C,0,0.5274720556,-0.193360121,0.0994277039 H,0,-0.7506782465,-0.5855429757,-1.5475037914 H,0,-1.8643267036,0.7050011866,0.9894000905 H,0,-2.6968951138,0.5342245147,-0.5990097915 H,0,1.3359696216,-0.7785766546,-0.3025934722 H,0,0.5602186476,-0.0842506518,1.1676100063 C,0,1.1669775107,1.6723612415,-0.3386902615 C,0,0.1147780639,2.4512167548,0.1264541129 C,0,-1.1212760556,2.417226561,-0.5068814639 H,0,0.1568742465,2.8094094157,1.1400500314 H,0,1.2705227036,1.5188652534,-1.3968538505 H,0,2.1030911138,1.6896419253,0.1915560315 H,0,-1.9297736216,3.0024430946,-0.1048602878 H,0,-1.1540226476,2.3081170918,-1.5750637663 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.076 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 118.8754 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.0068 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.8514 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.8195 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 96.4401 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 100.5649 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4969 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 118.1937 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 118.1937 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 119.0052 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.8756 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 101.8504 calculate D2E/DX2 analytically ! ! A13 A(7,3,8) 113.8195 calculate D2E/DX2 analytically ! ! A14 A(7,3,9) 100.5675 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 96.4413 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 101.8514 calculate D2E/DX2 analytically ! ! A17 A(3,9,13) 96.4401 calculate D2E/DX2 analytically ! ! A18 A(3,9,14) 100.5649 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 118.8754 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 119.0068 calculate D2E/DX2 analytically ! ! A21 A(13,9,14) 113.8195 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 120.4969 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 118.1937 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 118.1937 calculate D2E/DX2 analytically ! ! A25 A(1,11,10) 101.8504 calculate D2E/DX2 analytically ! ! A26 A(1,11,15) 100.5675 calculate D2E/DX2 analytically ! ! A27 A(1,11,16) 96.4413 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 119.0052 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 118.8756 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 113.8195 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -35.8144 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 164.4938 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 177.7654 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 18.0736 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 68.4623 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,4) -91.2295 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,10) -54.9795 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,15) -177.8772 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,16) 66.3695 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,10) 66.3692 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,15) -56.5285 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,16) -172.2818 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,10) -177.8784 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,15) 59.2239 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,16) -56.5294 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -177.7668 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 35.8157 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -68.4618 calculate D2E/DX2 analytically ! ! D19 D(4,2,3,7) -18.0749 calculate D2E/DX2 analytically ! ! D20 D(4,2,3,8) -164.4924 calculate D2E/DX2 analytically ! ! D21 D(4,2,3,9) 91.2301 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) 54.9795 calculate D2E/DX2 analytically ! ! D23 D(2,3,9,13) -66.3692 calculate D2E/DX2 analytically ! ! D24 D(2,3,9,14) 177.8784 calculate D2E/DX2 analytically ! ! D25 D(7,3,9,10) 177.8772 calculate D2E/DX2 analytically ! ! D26 D(7,3,9,13) 56.5285 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,14) -59.2239 calculate D2E/DX2 analytically ! ! D28 D(8,3,9,10) -66.3695 calculate D2E/DX2 analytically ! ! D29 D(8,3,9,13) 172.2818 calculate D2E/DX2 analytically ! ! D30 D(8,3,9,14) 56.5294 calculate D2E/DX2 analytically ! ! D31 D(3,9,10,11) -68.4623 calculate D2E/DX2 analytically ! ! D32 D(3,9,10,12) 91.2295 calculate D2E/DX2 analytically ! ! D33 D(13,9,10,11) 35.8144 calculate D2E/DX2 analytically ! ! D34 D(13,9,10,12) -164.4938 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,11) -177.7654 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,12) -18.0736 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,1) 68.4618 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) 177.7668 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) -35.8157 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,1) -91.2301 calculate D2E/DX2 analytically ! ! D41 D(12,10,11,15) 18.0749 calculate D2E/DX2 analytically ! ! D42 D(12,10,11,16) 164.4924 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760782 0.551505 -0.068763 2 6 0 -0.708582 -0.227350 -0.533908 3 6 0 0.527472 -0.193360 0.099428 4 1 0 -0.750678 -0.585543 -1.547504 5 1 0 -1.864327 0.705001 0.989400 6 1 0 -2.696895 0.534225 -0.599010 7 1 0 1.335970 -0.778577 -0.302593 8 1 0 0.560219 -0.084251 1.167610 9 6 0 1.166978 1.672361 -0.338690 10 6 0 0.114778 2.451217 0.126454 11 6 0 -1.121276 2.417227 -0.506881 12 1 0 0.156874 2.809409 1.140050 13 1 0 1.270523 1.518865 -1.396854 14 1 0 2.103091 1.689642 0.191556 15 1 0 -1.929774 3.002443 -0.104860 16 1 0 -1.154023 2.308117 -1.575064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389280 0.000000 3 C 2.412305 1.389280 0.000000 4 H 2.121287 1.075849 2.121287 0.000000 5 H 1.074241 2.127320 2.705514 3.056403 0.000000 6 H 1.075996 2.130170 3.378422 2.437474 1.801494 7 H 3.378411 2.130152 1.075996 2.437450 3.756614 8 H 2.705522 2.127321 1.074240 3.056401 2.555992 9 C 3.146578 2.676703 2.020354 3.199495 3.447958 10 C 2.676703 2.879014 2.676721 3.573942 2.776833 11 C 2.020354 2.676721 3.146608 3.199510 2.392216 12 H 3.199495 3.573942 3.199510 4.424059 2.921726 13 H 3.447958 2.776833 2.392216 2.921726 4.022917 14 H 4.036413 3.479463 2.456982 4.042870 4.164910 15 H 2.457022 3.479505 4.036452 4.042911 2.545570 16 H 2.392234 2.776872 3.448004 2.921766 3.106604 6 7 8 9 10 6 H 0.000000 7 H 4.251506 0.000000 8 H 3.756627 1.801493 0.000000 9 C 4.036413 2.457022 2.392234 0.000000 10 C 3.479463 3.479505 2.776872 1.389280 0.000000 11 C 2.456982 4.036452 3.448004 2.412305 1.389280 12 H 4.042870 4.042911 2.921766 2.121287 1.075849 13 H 4.164910 2.545570 3.106604 1.074241 2.127320 14 H 4.999985 2.631494 2.545551 1.075996 2.130170 15 H 2.631494 5.000029 4.164963 3.378411 2.130152 16 H 2.545551 4.164963 4.022972 2.705522 2.127321 11 12 13 14 15 11 C 0.000000 12 H 2.121287 0.000000 13 H 2.705514 3.056403 0.000000 14 H 3.378422 2.437474 1.801494 0.000000 15 H 1.075996 2.437450 3.756614 4.251506 0.000000 16 H 1.074240 3.056401 2.555992 3.756627 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463880 -0.560428 0.134963 2 6 0 -0.411680 -1.339284 -0.330181 3 6 0 0.824374 -1.305293 0.303155 4 1 0 -0.453776 -1.697476 -1.343777 5 1 0 -1.567425 -0.406932 1.193127 6 1 0 -2.399993 -0.577709 -0.395283 7 1 0 1.632872 -1.890510 -0.098867 8 1 0 0.857121 -1.196184 1.371337 9 6 0 1.463880 0.560428 -0.134963 10 6 0 0.411680 1.339284 0.330181 11 6 0 -0.824374 1.305293 -0.303155 12 1 0 0.453776 1.697476 1.343777 13 1 0 1.567425 0.406932 -1.193127 14 1 0 2.399993 0.577709 0.395283 15 1 0 -1.632872 1.890510 0.098867 16 1 0 -0.857121 1.196184 -1.371337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907702 4.0339161 2.4717777 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7622812895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Chair and boat optimization\Attempt 2 15-10\chairguessHFoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322471 A.U. after 1 cycles NFock= 1 Conv=0.53D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.76D+01 3.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.55D+00 5.18D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-03 2.41D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.63D-05 3.09D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-06 8.15D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.20D-08 6.31D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.64D-10 5.19D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-12 6.43D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.27D-14 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-15 Solved reduced A of dimension 29 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.48D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.24D-02 1.10D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.43D-03 2.10D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.89D-05 2.21D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.15D-06 1.86D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.42D-08 2.55D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.01D-10 1.80D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.05D-13 1.17D-07. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.45D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50794 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88002 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45974 1.48854 1.61265 1.62740 1.67689 Alpha virt. eigenvalues -- 1.77724 1.95847 2.00061 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373193 0.438448 -0.112873 -0.042371 0.397087 0.387638 2 C 0.438448 5.303785 0.438446 0.407693 -0.049724 -0.044481 3 C -0.112873 0.438446 5.373193 -0.042371 0.000555 0.003386 4 H -0.042371 0.407693 -0.042371 0.468712 0.002274 -0.002378 5 H 0.397087 -0.049724 0.000555 0.002274 0.474385 -0.024074 6 H 0.387638 -0.044481 0.003386 -0.002378 -0.024074 0.471764 7 H 0.003386 -0.044484 0.387639 -0.002378 -0.000042 -0.000062 8 H 0.000555 -0.049724 0.397086 0.002274 0.001855 -0.000042 9 C -0.018454 -0.055823 0.093314 0.000217 0.000461 0.000187 10 C -0.055823 -0.052666 -0.055820 0.000010 -0.006389 0.001084 11 C 0.093314 -0.055820 -0.018453 0.000217 -0.021008 -0.010556 12 H 0.000217 0.000010 0.000217 0.000004 0.000398 -0.000016 13 H 0.000461 -0.006389 -0.021008 0.000398 -0.000005 -0.000011 14 H 0.000187 0.001084 -0.010556 -0.000016 -0.000011 0.000000 15 H -0.010555 0.001084 0.000187 -0.000016 -0.000563 -0.000292 16 H -0.021007 -0.006389 0.000461 0.000398 0.000959 -0.000563 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018454 -0.055823 0.093314 0.000217 2 C -0.044484 -0.049724 -0.055823 -0.052666 -0.055820 0.000010 3 C 0.387639 0.397086 0.093314 -0.055820 -0.018453 0.000217 4 H -0.002378 0.002274 0.000217 0.000010 0.000217 0.000004 5 H -0.000042 0.001855 0.000461 -0.006389 -0.021008 0.000398 6 H -0.000062 -0.000042 0.000187 0.001084 -0.010556 -0.000016 7 H 0.471767 -0.024075 -0.010555 0.001084 0.000187 -0.000016 8 H -0.024075 0.474384 -0.021007 -0.006389 0.000461 0.000398 9 C -0.010555 -0.021007 5.373193 0.438448 -0.112873 -0.042371 10 C 0.001084 -0.006389 0.438448 5.303785 0.438446 0.407693 11 C 0.000187 0.000461 -0.112873 0.438446 5.373193 -0.042371 12 H -0.000016 0.000398 -0.042371 0.407693 -0.042371 0.468712 13 H -0.000563 0.000959 0.397087 -0.049724 0.000555 0.002274 14 H -0.000292 -0.000563 0.387638 -0.044481 0.003386 -0.002378 15 H 0.000000 -0.000011 0.003386 -0.044484 0.387639 -0.002378 16 H -0.000011 -0.000005 0.000555 -0.049724 0.397086 0.002274 13 14 15 16 1 C 0.000461 0.000187 -0.010555 -0.021007 2 C -0.006389 0.001084 0.001084 -0.006389 3 C -0.021008 -0.010556 0.000187 0.000461 4 H 0.000398 -0.000016 -0.000016 0.000398 5 H -0.000005 -0.000011 -0.000563 0.000959 6 H -0.000011 0.000000 -0.000292 -0.000563 7 H -0.000563 -0.000292 0.000000 -0.000011 8 H 0.000959 -0.000563 -0.000011 -0.000005 9 C 0.397087 0.387638 0.003386 0.000555 10 C -0.049724 -0.044481 -0.044484 -0.049724 11 C 0.000555 0.003386 0.387639 0.397086 12 H 0.002274 -0.002378 -0.002378 0.002274 13 H 0.474385 -0.024074 -0.000042 0.001855 14 H -0.024074 0.471764 -0.000062 -0.000042 15 H -0.000042 -0.000062 0.471767 -0.024075 16 H 0.001855 -0.000042 -0.024075 0.474384 Mulliken charges: 1 1 C -0.433403 2 C -0.225050 3 C -0.433403 4 H 0.207336 5 H 0.223845 6 H 0.218417 7 H 0.218415 8 H 0.223845 9 C -0.433403 10 C -0.225050 11 C -0.433403 12 H 0.207336 13 H 0.223845 14 H 0.218417 15 H 0.218415 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 2 C -0.017714 3 C 0.008856 9 C 0.008858 10 C -0.017714 11 C 0.008856 APT charges: 1 1 C 0.084200 2 C -0.212492 3 C 0.084221 4 H 0.027463 5 H -0.009717 6 H 0.018025 7 H 0.018019 8 H -0.009718 9 C 0.084200 10 C -0.212492 11 C 0.084221 12 H 0.027463 13 H -0.009717 14 H 0.018025 15 H 0.018019 16 H -0.009718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092508 2 C -0.185030 3 C 0.092522 9 C 0.092508 10 C -0.185030 11 C 0.092522 Electronic spatial extent (au): = 569.8685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5689 YY= -43.5970 ZZ= -36.7282 XY= -2.7088 XZ= 0.6082 YZ= 1.6232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3958 YY= -4.6323 ZZ= 2.2365 XY= -2.7088 XZ= 0.6082 YZ= 1.6232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.4486 YYYY= -392.2884 ZZZZ= -87.6376 XXXY= -9.6900 XXXZ= -4.7205 YYYX= -20.1627 YYYZ= 8.4332 ZZZX= -8.6021 ZZZY= 0.3540 XXYY= -115.3239 XXZZ= -68.6300 YYZZ= -72.7906 XXYZ= 2.7108 YYXZ= -2.0053 ZZXY= -0.8995 N-N= 2.317622812895D+02 E-N=-1.001865405807D+03 KE= 2.312267426585D+02 Symmetry AG KE= 1.142143970119D+02 Symmetry AU KE= 1.170123456466D+02 Exact polarizability: 69.893 -2.458 64.644 3.325 5.561 50.325 Approx polarizability: 68.190 -2.160 64.169 3.991 7.156 46.574 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9209 -1.5316 -0.0008 -0.0006 0.0002 1.4165 Low frequencies --- 2.4422 209.5618 396.0613 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.0539441 7.5188975 0.4853457 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -817.9209 209.5618 396.0613 Red. masses -- 9.8856 2.2190 6.7665 Frc consts -- 3.8965 0.0574 0.6254 IR Inten -- 5.8627 1.5765 0.0000 Raman Activ -- 0.0000 0.0000 16.9063 Depolar (P) -- 0.0000 0.0000 0.3843 Depolar (U) -- 0.0000 0.0000 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.43 -0.05 0.03 0.03 0.16 0.11 0.31 -0.03 2 6 0.12 -0.04 0.01 -0.06 0.02 0.00 0.06 0.19 -0.01 3 6 -0.20 -0.39 0.04 0.02 -0.04 -0.15 0.10 0.32 -0.03 4 1 0.05 -0.02 0.00 -0.20 0.07 -0.01 0.08 0.24 -0.03 5 1 -0.11 -0.18 0.04 0.23 0.09 0.17 0.03 0.15 -0.01 6 1 0.02 -0.01 0.04 -0.07 0.03 0.33 0.09 0.23 -0.01 7 1 0.02 0.00 -0.04 -0.03 0.01 -0.33 0.06 0.24 -0.01 8 1 0.02 0.20 -0.05 0.15 -0.21 -0.14 0.06 0.14 -0.01 9 6 0.07 0.43 -0.05 0.03 0.03 0.16 -0.11 -0.31 0.03 10 6 0.12 -0.04 0.01 -0.06 0.02 0.00 -0.06 -0.19 0.01 11 6 -0.20 -0.39 0.04 0.02 -0.04 -0.15 -0.10 -0.32 0.03 12 1 0.05 -0.02 0.00 -0.20 0.07 -0.01 -0.08 -0.24 0.03 13 1 -0.11 -0.18 0.04 0.23 0.09 0.17 -0.03 -0.15 0.01 14 1 0.02 -0.01 0.04 -0.07 0.03 0.33 -0.09 -0.23 0.01 15 1 0.02 0.00 -0.04 -0.03 0.01 -0.33 -0.06 -0.24 0.01 16 1 0.02 0.20 -0.05 0.15 -0.21 -0.14 -0.06 -0.14 0.01 4 5 6 AG AU AG Frequencies -- 419.2346 422.0670 497.1040 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3576 0.0000 Raman Activ -- 17.2164 0.0000 3.8804 Depolar (P) -- 0.7500 0.0000 0.5422 Depolar (U) -- 0.8571 0.0000 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.13 -0.02 -0.03 0.06 -0.06 0.08 -0.03 0.07 2 6 0.12 -0.04 0.01 -0.04 -0.09 0.14 0.01 0.00 -0.11 3 6 0.10 -0.24 0.04 0.07 0.03 -0.05 -0.09 0.03 0.05 4 1 0.10 -0.03 0.01 -0.13 -0.36 0.24 0.04 0.10 -0.14 5 1 0.30 0.17 -0.02 -0.17 0.25 -0.10 0.34 -0.09 0.10 6 1 0.18 0.11 0.06 0.02 -0.02 -0.16 -0.04 0.06 0.28 7 1 0.09 -0.20 -0.04 -0.01 -0.01 -0.16 0.03 0.04 0.29 8 1 0.13 -0.31 0.05 0.29 0.10 -0.07 -0.34 0.13 0.05 9 6 -0.22 -0.13 0.02 -0.03 0.06 -0.06 -0.08 0.03 -0.07 10 6 -0.12 0.04 -0.01 -0.04 -0.09 0.14 -0.01 0.00 0.11 11 6 -0.10 0.24 -0.04 0.07 0.03 -0.05 0.09 -0.03 -0.05 12 1 -0.10 0.03 -0.01 -0.13 -0.36 0.24 -0.04 -0.10 0.14 13 1 -0.30 -0.17 0.02 -0.17 0.25 -0.10 -0.34 0.09 -0.10 14 1 -0.18 -0.11 -0.06 0.02 -0.02 -0.16 0.04 -0.06 -0.28 15 1 -0.09 0.20 0.04 -0.01 -0.01 -0.16 -0.03 -0.04 -0.29 16 1 -0.13 0.31 -0.05 0.29 0.10 -0.07 0.34 -0.13 -0.05 7 8 9 AU AG AU Frequencies -- 528.1225 574.8387 876.2217 Red. masses -- 1.5774 2.6373 1.6032 Frc consts -- 0.2592 0.5134 0.7252 IR Inten -- 1.2921 0.0000 171.8832 Raman Activ -- 0.0000 36.2221 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.01 -0.07 -0.05 0.08 -0.03 -0.03 -0.01 2 6 -0.03 -0.09 -0.05 0.07 0.21 0.02 0.05 0.14 -0.01 3 6 -0.05 0.07 0.00 0.02 -0.08 0.09 0.01 -0.05 -0.01 4 1 -0.12 -0.34 0.05 0.19 0.55 -0.11 -0.11 -0.32 0.16 5 1 0.32 0.10 0.02 -0.14 -0.08 0.08 0.08 0.13 -0.02 6 1 -0.05 0.01 0.24 -0.01 -0.06 -0.02 -0.09 -0.35 0.10 7 1 0.01 -0.01 0.24 -0.02 -0.05 -0.02 -0.15 -0.34 0.10 8 1 -0.20 0.26 -0.02 0.06 -0.14 0.09 0.02 0.14 -0.03 9 6 0.08 0.02 0.01 0.07 0.05 -0.08 -0.03 -0.03 -0.01 10 6 -0.03 -0.09 -0.05 -0.07 -0.21 -0.02 0.05 0.14 -0.01 11 6 -0.05 0.07 0.00 -0.02 0.08 -0.09 0.01 -0.05 -0.01 12 1 -0.12 -0.34 0.05 -0.19 -0.55 0.11 -0.11 -0.32 0.16 13 1 0.32 0.10 0.02 0.14 0.08 -0.08 0.08 0.13 -0.02 14 1 -0.05 0.01 0.24 0.01 0.06 0.02 -0.09 -0.35 0.10 15 1 0.01 -0.01 0.24 0.02 0.05 0.02 -0.15 -0.34 0.10 16 1 -0.20 0.26 -0.02 -0.06 0.14 -0.09 0.02 0.14 -0.03 10 11 12 AG AU AG Frequencies -- 876.6747 905.3033 909.6792 Red. masses -- 1.3913 1.1816 1.1448 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.0000 30.1967 0.0000 Raman Activ -- 9.7490 0.0000 0.7401 Depolar (P) -- 0.7222 0.0000 0.7500 Depolar (U) -- 0.8387 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.04 0.01 -0.01 0.03 0.01 0.05 2 6 -0.04 -0.10 0.04 -0.06 0.02 0.00 0.01 0.00 0.00 3 6 -0.03 0.02 0.02 0.03 -0.03 0.02 0.02 -0.03 -0.04 4 1 0.14 0.40 -0.14 -0.11 0.03 -0.01 -0.06 0.02 0.00 5 1 -0.10 -0.11 0.03 0.03 0.18 -0.04 -0.28 -0.21 0.05 6 1 0.12 0.29 -0.14 0.12 0.41 -0.15 0.18 0.17 -0.24 7 1 0.09 0.30 -0.15 -0.16 -0.40 0.15 0.02 -0.23 0.25 8 1 0.01 -0.15 0.04 -0.09 -0.16 0.04 -0.09 0.33 -0.08 9 6 -0.03 0.00 -0.02 0.04 0.01 -0.01 -0.03 -0.01 -0.05 10 6 0.04 0.10 -0.04 -0.06 0.02 0.00 -0.01 0.00 0.00 11 6 0.03 -0.02 -0.02 0.03 -0.03 0.02 -0.02 0.03 0.04 12 1 -0.14 -0.40 0.14 -0.11 0.03 -0.01 0.06 -0.02 0.00 13 1 0.10 0.11 -0.03 0.03 0.18 -0.04 0.28 0.21 -0.05 14 1 -0.12 -0.29 0.14 0.12 0.41 -0.15 -0.18 -0.17 0.24 15 1 -0.09 -0.30 0.15 -0.16 -0.40 0.15 -0.02 0.23 -0.25 16 1 -0.01 0.15 -0.04 -0.09 -0.16 0.04 0.09 -0.33 0.08 13 14 15 AU AG AU Frequencies -- 1019.1758 1087.1584 1097.1237 Red. masses -- 1.2973 1.9469 1.2731 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4805 0.0000 38.3753 Raman Activ -- 0.0000 36.4407 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2273 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 -0.11 0.07 -0.03 -0.06 0.01 -0.03 2 6 0.02 0.00 0.00 -0.03 -0.10 -0.01 -0.02 -0.04 0.03 3 6 0.02 0.00 -0.08 0.13 -0.01 -0.01 0.06 -0.03 -0.02 4 1 -0.19 0.06 -0.01 0.12 0.32 -0.17 0.14 0.40 -0.14 5 1 -0.36 -0.14 0.07 0.08 -0.05 0.02 0.15 0.21 -0.03 6 1 0.17 -0.03 -0.21 -0.28 -0.07 0.26 -0.18 -0.07 0.19 7 1 0.12 -0.06 0.23 0.14 -0.21 0.29 0.08 -0.16 0.21 8 1 -0.20 0.32 -0.11 -0.09 0.00 0.01 0.00 0.26 -0.05 9 6 0.01 0.00 0.08 0.11 -0.07 0.03 -0.06 0.01 -0.03 10 6 0.02 0.00 0.00 0.03 0.10 0.01 -0.02 -0.04 0.03 11 6 0.02 0.00 -0.08 -0.13 0.01 0.01 0.06 -0.03 -0.02 12 1 -0.19 0.06 -0.01 -0.12 -0.32 0.17 0.14 0.40 -0.14 13 1 -0.36 -0.14 0.07 -0.08 0.05 -0.02 0.15 0.21 -0.03 14 1 0.17 -0.03 -0.21 0.28 0.07 -0.26 -0.18 -0.07 0.19 15 1 0.12 -0.06 0.23 -0.14 0.21 -0.29 0.08 -0.16 0.21 16 1 -0.20 0.32 -0.11 0.09 0.00 -0.01 0.00 0.26 -0.05 16 17 18 AG AU AU Frequencies -- 1107.4440 1135.3396 1137.3484 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7821 IR Inten -- 0.0000 4.2877 2.7777 Raman Activ -- 3.5597 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.11 -0.02 -0.01 0.02 0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.02 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.10 0.05 -0.03 0.01 -0.02 0.01 4 1 0.25 -0.08 0.02 0.10 0.31 -0.04 -0.15 0.05 -0.01 5 1 0.17 -0.29 0.03 0.00 0.05 -0.04 -0.05 0.39 -0.07 6 1 -0.08 0.29 0.10 0.16 -0.38 -0.09 0.05 -0.26 -0.06 7 1 -0.22 -0.19 -0.12 -0.34 -0.21 -0.12 0.18 0.19 0.07 8 1 0.31 0.14 0.00 0.03 0.03 -0.04 -0.28 -0.28 0.05 9 6 0.01 0.01 0.03 0.11 -0.02 -0.01 0.02 0.01 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.02 0.07 0.00 0.00 0.00 11 6 0.01 -0.01 -0.03 -0.10 0.05 -0.03 0.01 -0.02 0.01 12 1 -0.25 0.08 -0.02 0.10 0.31 -0.04 -0.15 0.05 -0.01 13 1 -0.17 0.29 -0.03 0.00 0.05 -0.04 -0.05 0.39 -0.07 14 1 0.08 -0.29 -0.10 0.16 -0.38 -0.09 0.05 -0.26 -0.06 15 1 0.22 0.19 0.12 -0.34 -0.21 -0.12 0.18 0.19 0.07 16 1 -0.31 -0.14 0.00 0.03 0.03 -0.04 -0.28 -0.28 0.05 19 20 21 AG AG AG Frequencies -- 1164.9582 1221.9889 1247.4011 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9858 12.6237 7.7122 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 0.02 -0.04 -0.04 -0.01 -0.07 0.02 2 6 0.01 0.03 -0.04 0.00 0.00 0.04 0.02 -0.01 0.00 3 6 0.04 -0.05 0.02 -0.03 -0.02 -0.04 0.04 0.06 -0.02 4 1 -0.06 -0.19 0.04 0.09 0.27 -0.06 -0.01 0.00 0.00 5 1 0.05 0.15 0.00 0.17 0.41 -0.10 0.06 0.33 -0.04 6 1 -0.06 0.44 0.00 0.01 -0.04 -0.01 0.05 0.35 -0.08 7 1 0.31 0.32 0.03 -0.03 -0.03 -0.01 -0.17 -0.31 0.07 8 1 0.06 0.15 0.00 0.12 0.42 -0.10 -0.15 -0.30 0.03 9 6 0.06 0.01 -0.01 -0.02 0.04 0.04 0.01 0.07 -0.02 10 6 -0.01 -0.03 0.04 0.00 0.00 -0.04 -0.02 0.01 0.00 11 6 -0.04 0.05 -0.02 0.03 0.02 0.04 -0.04 -0.06 0.02 12 1 0.06 0.19 -0.04 -0.09 -0.27 0.06 0.01 0.00 0.00 13 1 -0.05 -0.15 0.00 -0.17 -0.41 0.10 -0.06 -0.33 0.04 14 1 0.06 -0.44 0.00 -0.01 0.04 0.01 -0.05 -0.35 0.08 15 1 -0.31 -0.32 -0.03 0.03 0.03 0.01 0.17 0.31 -0.07 16 1 -0.06 -0.15 0.00 -0.12 -0.42 0.10 0.15 0.30 -0.03 22 23 24 AU AU AG Frequencies -- 1267.1855 1367.8031 1391.5303 Red. masses -- 1.3422 1.4594 1.8718 Frc consts -- 1.2698 1.6087 2.1355 IR Inten -- 6.2062 2.9380 0.0000 Raman Activ -- 0.0000 0.0000 23.8899 Depolar (P) -- 0.0000 0.0000 0.2108 Depolar (U) -- 0.0000 0.0000 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.02 -0.05 0.00 0.05 0.01 -0.03 -0.08 2 6 -0.01 -0.03 0.01 0.09 -0.03 0.01 0.01 0.06 0.14 3 6 0.06 0.05 -0.02 -0.04 0.03 -0.06 -0.01 -0.02 -0.08 4 1 -0.01 -0.02 0.00 0.50 -0.16 0.04 -0.01 0.02 0.17 5 1 -0.05 -0.40 0.05 -0.12 0.24 0.01 0.31 -0.30 -0.01 6 1 -0.11 -0.21 0.12 -0.04 0.16 0.02 -0.06 0.14 0.06 7 1 -0.06 -0.23 0.13 -0.13 -0.11 -0.03 0.13 0.08 0.07 8 1 -0.20 -0.36 0.04 -0.24 -0.13 -0.04 -0.42 -0.06 -0.06 9 6 -0.02 0.08 -0.02 -0.05 0.00 0.05 -0.01 0.03 0.08 10 6 -0.01 -0.03 0.01 0.09 -0.03 0.01 -0.01 -0.06 -0.14 11 6 0.06 0.05 -0.02 -0.04 0.03 -0.06 0.01 0.02 0.08 12 1 -0.01 -0.02 0.00 0.50 -0.16 0.04 0.01 -0.02 -0.17 13 1 -0.05 -0.40 0.05 -0.12 0.24 0.01 -0.31 0.30 0.01 14 1 -0.11 -0.21 0.12 -0.04 0.16 0.02 0.06 -0.14 -0.06 15 1 -0.06 -0.23 0.13 -0.13 -0.11 -0.03 -0.13 -0.08 -0.07 16 1 -0.20 -0.36 0.04 -0.24 -0.13 -0.04 0.42 0.06 0.06 25 26 27 AG AU AU Frequencies -- 1411.8295 1414.3995 1575.2010 Red. masses -- 1.3655 1.9618 1.4008 Frc consts -- 1.6037 2.3124 2.0478 IR Inten -- 0.0000 1.1722 4.9067 Raman Activ -- 26.1101 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.02 -0.05 -0.08 -0.02 -0.02 -0.03 2 6 -0.07 0.02 0.00 0.01 0.07 0.15 0.12 -0.04 0.01 3 6 0.05 0.01 0.05 -0.03 -0.03 -0.08 -0.01 0.03 0.02 4 1 -0.58 0.19 -0.04 0.00 0.02 0.17 -0.47 0.15 -0.03 5 1 0.17 -0.13 -0.03 0.33 -0.23 -0.02 -0.13 0.05 -0.04 6 1 0.05 0.03 -0.05 -0.02 0.23 0.01 -0.16 0.17 0.20 7 1 0.01 -0.05 0.06 0.15 0.17 0.02 -0.20 -0.05 -0.23 8 1 0.21 0.01 0.06 -0.39 0.00 -0.08 -0.14 0.04 0.02 9 6 -0.04 0.04 0.05 0.02 -0.05 -0.08 -0.02 -0.02 -0.03 10 6 0.07 -0.02 0.00 0.01 0.07 0.15 0.12 -0.04 0.01 11 6 -0.05 -0.01 -0.05 -0.03 -0.03 -0.08 -0.01 0.03 0.02 12 1 0.58 -0.19 0.04 0.00 0.02 0.17 -0.47 0.15 -0.03 13 1 -0.17 0.13 0.03 0.33 -0.23 -0.02 -0.13 0.05 -0.04 14 1 -0.05 -0.03 0.05 -0.02 0.23 0.01 -0.16 0.17 0.20 15 1 -0.01 0.05 -0.06 0.15 0.17 0.02 -0.20 -0.05 -0.23 16 1 -0.21 -0.01 -0.06 -0.39 0.00 -0.08 -0.14 0.04 0.02 28 29 30 AG AU AU Frequencies -- 1605.9466 1677.6884 1679.4444 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3748 2.0326 IR Inten -- 0.0000 0.1990 11.5265 Raman Activ -- 18.3086 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.07 -0.01 -0.02 -0.05 0.03 0.03 2 6 -0.09 0.03 -0.01 -0.08 0.03 -0.01 -0.01 -0.02 -0.02 3 6 0.00 0.01 -0.02 0.06 -0.03 0.03 0.05 -0.01 0.04 4 1 0.28 -0.09 0.02 0.20 -0.07 0.01 0.00 -0.01 -0.03 5 1 0.27 0.00 0.04 -0.35 0.00 -0.06 0.33 -0.03 0.07 6 1 0.18 -0.12 -0.28 -0.10 0.01 0.28 0.15 -0.11 -0.31 7 1 0.18 0.00 0.31 -0.05 0.04 -0.29 -0.14 -0.02 -0.33 8 1 0.22 -0.16 0.00 -0.29 0.21 0.01 -0.29 0.17 0.03 9 6 0.00 0.00 -0.02 0.07 -0.01 -0.02 -0.05 0.03 0.03 10 6 0.09 -0.03 0.01 -0.08 0.03 -0.01 -0.01 -0.02 -0.02 11 6 0.00 -0.01 0.02 0.06 -0.03 0.03 0.05 -0.01 0.04 12 1 -0.28 0.09 -0.02 0.20 -0.07 0.01 0.00 -0.01 -0.03 13 1 -0.27 0.00 -0.04 -0.35 0.00 -0.06 0.33 -0.03 0.07 14 1 -0.18 0.12 0.28 -0.10 0.01 0.28 0.15 -0.11 -0.31 15 1 -0.18 0.00 -0.31 -0.05 0.04 -0.29 -0.14 -0.02 -0.33 16 1 -0.22 0.16 0.00 -0.29 0.21 0.01 -0.29 0.17 0.03 31 32 33 AG AG AU Frequencies -- 1680.6928 1731.9443 3299.1732 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0280 4.4468 6.8005 IR Inten -- 0.0000 0.0000 18.9990 Raman Activ -- 18.7575 3.3234 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 0.10 -0.06 -0.02 -0.03 0.00 0.01 2 6 0.00 0.02 0.02 -0.19 0.06 -0.01 0.00 0.01 0.02 3 6 -0.05 0.01 -0.04 0.11 -0.01 0.04 0.03 -0.01 0.01 4 1 0.00 0.02 0.03 0.32 -0.10 0.02 -0.01 -0.10 -0.26 5 1 -0.33 0.03 -0.07 -0.31 0.06 -0.09 0.02 -0.04 -0.26 6 1 -0.15 0.10 0.32 -0.03 0.03 0.22 0.33 0.00 0.19 7 1 0.13 0.00 0.34 -0.01 -0.02 -0.22 -0.28 0.20 0.15 8 1 0.29 -0.17 -0.03 -0.30 0.13 0.04 0.00 -0.03 -0.26 9 6 -0.05 0.03 0.03 -0.10 0.06 0.02 -0.03 0.00 0.01 10 6 0.00 -0.02 -0.02 0.19 -0.06 0.01 0.00 0.01 0.02 11 6 0.05 -0.01 0.04 -0.11 0.01 -0.04 0.03 -0.01 0.01 12 1 0.00 -0.02 -0.03 -0.32 0.10 -0.02 -0.01 -0.10 -0.26 13 1 0.33 -0.03 0.07 0.31 -0.06 0.09 0.02 -0.04 -0.26 14 1 0.15 -0.10 -0.32 0.03 -0.03 -0.22 0.33 0.00 0.19 15 1 -0.13 0.00 -0.34 0.01 0.02 0.22 -0.28 0.20 0.15 16 1 -0.29 0.17 0.03 0.30 -0.13 -0.04 0.00 -0.03 -0.26 34 35 36 AG AG AU Frequencies -- 3299.6574 3303.9806 3306.0259 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8393 6.8072 IR Inten -- 0.0000 0.0000 42.1772 Raman Activ -- 48.7148 149.2821 0.0000 Depolar (P) -- 0.7500 0.2681 0.0000 Depolar (U) -- 0.8571 0.4229 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.03 0.00 -0.01 -0.03 0.01 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 3 6 0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.02 4 1 0.00 0.00 0.00 0.02 0.13 0.36 0.00 0.00 0.00 5 1 -0.02 0.05 0.32 -0.01 0.04 0.23 0.02 -0.05 -0.33 6 1 -0.32 0.00 -0.19 -0.30 0.00 -0.18 0.31 0.01 0.19 7 1 -0.28 0.20 0.15 0.26 -0.19 -0.14 0.27 -0.20 -0.14 8 1 0.00 -0.04 -0.32 0.00 0.03 0.23 0.01 0.04 0.34 9 6 -0.03 0.01 0.01 -0.03 0.00 0.01 -0.03 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 11 6 -0.03 0.01 -0.02 0.02 -0.01 0.01 -0.03 0.01 -0.02 12 1 0.00 0.00 0.00 -0.02 -0.13 -0.36 0.00 0.00 0.00 13 1 0.02 -0.05 -0.32 0.01 -0.04 -0.23 0.02 -0.05 -0.33 14 1 0.32 0.00 0.19 0.30 0.00 0.18 0.31 0.01 0.19 15 1 0.28 -0.20 -0.15 -0.26 0.19 0.14 0.27 -0.20 -0.14 16 1 0.00 0.04 0.32 0.00 -0.03 -0.23 0.01 0.04 0.34 37 38 39 AU AG AU Frequencies -- 3316.9026 3319.4792 3372.4798 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4692 IR Inten -- 26.5584 0.0000 6.2345 Raman Activ -- 0.0000 319.8955 0.0000 Depolar (P) -- 0.0000 0.1416 0.0000 Depolar (U) -- 0.0000 0.2481 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.04 2 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.00 0.00 3 6 0.01 0.00 0.02 0.01 0.00 0.02 -0.02 0.02 0.04 4 1 0.03 0.21 0.58 0.02 0.19 0.53 0.00 0.00 0.00 5 1 0.02 -0.03 -0.21 0.02 -0.04 -0.26 -0.04 0.06 0.36 6 1 0.07 0.00 0.05 0.12 0.00 0.07 0.30 0.00 0.16 7 1 -0.07 0.04 0.03 -0.11 0.08 0.05 0.26 -0.18 -0.12 8 1 -0.01 -0.03 -0.22 -0.01 -0.03 -0.26 -0.01 -0.04 -0.36 9 6 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.04 10 6 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 0.00 0.00 11 6 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.02 0.04 12 1 0.03 0.21 0.58 -0.02 -0.19 -0.53 0.00 0.00 0.00 13 1 0.02 -0.03 -0.21 -0.02 0.04 0.26 -0.04 0.06 0.36 14 1 0.07 0.00 0.05 -0.12 0.00 -0.07 0.30 0.00 0.16 15 1 -0.07 0.04 0.03 0.11 -0.08 -0.05 0.26 -0.18 -0.12 16 1 -0.01 -0.03 -0.22 0.01 0.03 0.26 -0.01 -0.04 -0.36 40 41 42 AG AG AU Frequencies -- 3378.1118 3378.4716 3382.9915 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0000 0.0000 43.2921 Raman Activ -- 124.7725 93.1835 0.0000 Depolar (P) -- 0.6438 0.7500 0.0000 Depolar (U) -- 0.7833 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 2 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.02 -0.02 -0.04 -0.02 0.02 0.04 -0.02 0.02 0.04 4 1 0.01 0.06 0.16 0.00 0.00 0.00 -0.01 -0.06 -0.16 5 1 -0.04 0.06 0.35 -0.04 0.06 0.37 0.04 -0.06 -0.36 6 1 0.29 0.00 0.16 0.28 0.00 0.15 -0.27 0.00 -0.15 7 1 -0.25 0.17 0.12 0.25 -0.18 -0.12 0.24 -0.17 -0.11 8 1 0.02 0.04 0.35 -0.01 -0.04 -0.38 -0.02 -0.04 -0.37 9 6 0.02 0.00 0.04 0.02 0.01 0.04 0.02 0.00 0.04 10 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 11 6 -0.02 0.02 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.04 12 1 -0.01 -0.06 -0.16 0.00 0.00 0.00 -0.01 -0.06 -0.16 13 1 0.04 -0.06 -0.35 0.04 -0.06 -0.37 0.04 -0.06 -0.36 14 1 -0.29 0.00 -0.16 -0.28 0.00 -0.15 -0.27 0.00 -0.15 15 1 0.25 -0.17 -0.12 -0.25 0.18 0.12 0.24 -0.17 -0.11 16 1 -0.02 -0.04 -0.35 0.01 0.04 0.38 -0.02 -0.04 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12384 447.39186 730.13898 X 0.30778 0.94860 -0.07373 Y 0.95116 -0.30871 -0.00131 Z 0.02400 0.06972 0.99728 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59077 4.03392 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.6 (Joules/Mol) 95.77237 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.84 603.18 607.26 715.22 (Kelvin) 759.85 827.06 1260.69 1261.34 1302.53 1308.82 1466.36 1564.18 1578.51 1593.36 1633.50 1636.39 1676.11 1758.17 1794.73 1823.20 1967.96 2002.10 2031.31 2035.00 2266.36 2310.60 2413.82 2416.34 2418.14 2491.88 4746.77 4747.47 4753.69 4756.63 4772.28 4775.98 4852.24 4860.34 4860.86 4867.36 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813036D-57 -57.089890 -131.454330 Total V=0 0.129318D+14 13.111659 30.190710 Vib (Bot) 0.216848D-69 -69.663845 -160.406932 Vib (Bot) 1 0.947936D+00 -0.023221 -0.053468 Vib (Bot) 2 0.451316D+00 -0.345519 -0.795588 Vib (Bot) 3 0.419078D+00 -0.377705 -0.869698 Vib (Bot) 4 0.415365D+00 -0.381571 -0.878599 Vib (Bot) 5 0.331470D+00 -0.479556 -1.104218 Vib (Bot) 6 0.303355D+00 -0.518049 -1.192852 Vib (Bot) 7 0.266456D+00 -0.574375 -1.322547 Vib (V=0) 0.344908D+01 0.537704 1.238108 Vib (V=0) 1 0.157172D+01 0.196375 0.452170 Vib (V=0) 2 0.117356D+01 0.069506 0.160044 Vib (V=0) 3 0.115240D+01 0.061603 0.141847 Vib (V=0) 4 0.115002D+01 0.060706 0.139780 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108483D+01 0.035361 0.081422 Vib (V=0) 7 0.106657D+01 0.027988 0.064446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128280D+06 5.108158 11.761968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005461 -0.000004314 -0.000020600 2 6 -0.000002931 0.000005171 0.000025427 3 6 -0.000000435 -0.000010859 -0.000021409 4 1 0.000001708 0.000005069 -0.000000095 5 1 0.000001250 -0.000000919 -0.000001156 6 1 -0.000001065 -0.000006566 0.000006252 7 1 -0.000000672 -0.000002608 0.000006087 8 1 -0.000001164 0.000001810 -0.000000751 9 6 0.000005461 0.000004314 0.000020600 10 6 0.000002931 -0.000005171 -0.000025427 11 6 0.000000435 0.000010859 0.000021409 12 1 -0.000001708 -0.000005069 0.000000095 13 1 -0.000001250 0.000000919 0.000001156 14 1 0.000001065 0.000006566 -0.000006252 15 1 0.000000672 0.000002608 -0.000006087 16 1 0.000001164 -0.000001810 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025427 RMS 0.000008889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007822 RMS 0.000003462 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 --- -0.07445 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03080 0.04510 0.04662 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06414 Eigenvalues --- 0.06666 0.06715 0.06840 0.07156 0.08323 Eigenvalues --- 0.08363 0.08703 0.10412 0.12712 0.13930 Eigenvalues --- 0.16254 0.17257 0.18088 0.36652 0.38834 Eigenvalues --- 0.38929 0.39059 0.39132 0.39255 0.39259 Eigenvalues --- 0.39640 0.39717 0.39822 0.39823 0.47159 Eigenvalues --- 0.51471 0.54398 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R1 R13 1 -0.55165 0.55165 -0.14748 0.14748 0.14748 R5 D35 D3 D38 D16 1 -0.14748 0.11268 0.11268 0.11266 0.11266 Angle between quadratic step and forces= 36.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 3.81792 0.00001 0.00000 0.00015 0.00015 3.81806 R5 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81792 0.00001 0.00000 0.00015 0.00015 3.81806 R10 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A2 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A3 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A4 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A5 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A6 1.75519 0.00001 0.00000 0.00010 0.00010 1.75528 A7 2.10307 0.00001 0.00000 0.00007 0.00007 2.10314 A8 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A9 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A10 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A11 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A14 1.75523 0.00000 0.00000 0.00005 0.00005 1.75528 A15 1.68322 0.00000 0.00000 -0.00006 -0.00006 1.68316 A16 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A17 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A18 1.75519 0.00001 0.00000 0.00010 0.00010 1.75528 A19 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A20 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A21 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A22 2.10307 0.00001 0.00000 0.00007 0.00007 2.10314 A23 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A24 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.75523 0.00000 0.00000 0.00005 0.00005 1.75528 A27 1.68322 0.00000 0.00000 -0.00006 -0.00006 1.68316 A28 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A29 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A30 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -0.62508 0.00000 0.00000 0.00005 0.00005 -0.62503 D2 2.87096 0.00000 0.00000 0.00008 0.00008 2.87103 D3 3.10259 0.00000 0.00000 0.00009 0.00009 3.10268 D4 0.31544 0.00001 0.00000 0.00012 0.00012 0.31556 D5 1.19489 0.00000 0.00000 -0.00002 -0.00002 1.19487 D6 -1.59226 0.00000 0.00000 0.00001 0.00001 -1.59224 D7 -0.95957 0.00001 0.00000 0.00007 0.00007 -0.95950 D8 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D9 1.15837 0.00000 0.00000 0.00003 0.00003 1.15839 D10 1.15836 0.00000 0.00000 0.00003 0.00003 1.15839 D11 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D12 -3.00688 0.00000 0.00000 -0.00001 -0.00001 -3.00690 D13 -3.10456 0.00000 0.00000 0.00003 0.00003 -3.10453 D14 1.03365 0.00000 0.00000 -0.00004 -0.00004 1.03362 D15 -0.98662 0.00000 0.00000 -0.00002 -0.00002 -0.98664 D16 -3.10262 0.00000 0.00000 -0.00007 -0.00007 -3.10268 D17 0.62510 0.00000 0.00000 -0.00007 -0.00007 0.62503 D18 -1.19488 0.00000 0.00000 0.00001 0.00001 -1.19487 D19 -0.31547 0.00000 0.00000 -0.00010 -0.00010 -0.31556 D20 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D21 1.59227 0.00000 0.00000 -0.00002 -0.00002 1.59224 D22 0.95957 -0.00001 0.00000 -0.00007 -0.00007 0.95950 D23 -1.15836 0.00000 0.00000 -0.00003 -0.00003 -1.15839 D24 3.10456 0.00000 0.00000 -0.00003 -0.00003 3.10453 D25 3.10454 0.00000 0.00000 -0.00001 -0.00001 3.10453 D26 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D27 -1.03365 0.00000 0.00000 0.00004 0.00004 -1.03362 D28 -1.15837 0.00000 0.00000 -0.00003 -0.00003 -1.15839 D29 3.00688 0.00000 0.00000 0.00001 0.00001 3.00690 D30 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D31 -1.19489 0.00000 0.00000 0.00002 0.00002 -1.19487 D32 1.59226 0.00000 0.00000 -0.00001 -0.00001 1.59224 D33 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D34 -2.87096 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D35 -3.10259 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D36 -0.31544 -0.00001 0.00000 -0.00012 -0.00012 -0.31556 D37 1.19488 0.00000 0.00000 -0.00001 -0.00001 1.19487 D38 3.10262 0.00000 0.00000 0.00007 0.00007 3.10268 D39 -0.62510 0.00000 0.00000 0.00007 0.00007 -0.62503 D40 -1.59227 0.00000 0.00000 0.00002 0.00002 -1.59224 D41 0.31547 0.00000 0.00000 0.00010 0.00010 0.31556 D42 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-6.499438D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,6) 1.076 -DE/DX = 0.0 ! ! R4 R(1,11) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,14) 1.076 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0758 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.8754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.0068 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.8514 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.8195 -DE/DX = 0.0 ! ! A5 A(5,1,11) 96.4401 -DE/DX = 0.0 ! ! A6 A(6,1,11) 100.5649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4969 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.1937 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.1937 -DE/DX = 0.0 ! ! A10 A(2,3,7) 119.0052 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.8756 -DE/DX = 0.0 ! ! A12 A(2,3,9) 101.8504 -DE/DX = 0.0 ! ! A13 A(7,3,8) 113.8195 -DE/DX = 0.0 ! ! A14 A(7,3,9) 100.5675 -DE/DX = 0.0 ! ! A15 A(8,3,9) 96.4413 -DE/DX = 0.0 ! ! A16 A(3,9,10) 101.8514 -DE/DX = 0.0 ! ! A17 A(3,9,13) 96.4401 -DE/DX = 0.0 ! ! A18 A(3,9,14) 100.5649 -DE/DX = 0.0 ! ! A19 A(10,9,13) 118.8754 -DE/DX = 0.0 ! ! A20 A(10,9,14) 119.0068 -DE/DX = 0.0 ! ! A21 A(13,9,14) 113.8195 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.4969 -DE/DX = 0.0 ! ! A23 A(9,10,12) 118.1937 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.1937 -DE/DX = 0.0 ! ! A25 A(1,11,10) 101.8504 -DE/DX = 0.0 ! ! A26 A(1,11,15) 100.5675 -DE/DX = 0.0 ! ! A27 A(1,11,16) 96.4413 -DE/DX = 0.0 ! ! A28 A(10,11,15) 119.0052 -DE/DX = 0.0 ! ! A29 A(10,11,16) 118.8756 -DE/DX = 0.0 ! ! A30 A(15,11,16) 113.8195 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -35.8144 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 164.4938 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 177.7654 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 18.0736 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 68.4623 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -91.2295 -DE/DX = 0.0 ! ! D7 D(2,1,11,10) -54.9795 -DE/DX = 0.0 ! ! D8 D(2,1,11,15) -177.8772 -DE/DX = 0.0 ! ! D9 D(2,1,11,16) 66.3695 -DE/DX = 0.0 ! ! D10 D(5,1,11,10) 66.3692 -DE/DX = 0.0 ! ! D11 D(5,1,11,15) -56.5285 -DE/DX = 0.0 ! ! D12 D(5,1,11,16) -172.2818 -DE/DX = 0.0 ! ! D13 D(6,1,11,10) -177.8784 -DE/DX = 0.0 ! ! D14 D(6,1,11,15) 59.2239 -DE/DX = 0.0 ! ! D15 D(6,1,11,16) -56.5294 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -177.7668 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 35.8157 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -68.4618 -DE/DX = 0.0 ! ! D19 D(4,2,3,7) -18.0749 -DE/DX = 0.0 ! ! D20 D(4,2,3,8) -164.4924 -DE/DX = 0.0 ! ! D21 D(4,2,3,9) 91.2301 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) 54.9795 -DE/DX = 0.0 ! ! D23 D(2,3,9,13) -66.3692 -DE/DX = 0.0 ! ! D24 D(2,3,9,14) 177.8784 -DE/DX = 0.0 ! ! D25 D(7,3,9,10) 177.8772 -DE/DX = 0.0 ! ! D26 D(7,3,9,13) 56.5285 -DE/DX = 0.0 ! ! D27 D(7,3,9,14) -59.2239 -DE/DX = 0.0 ! ! D28 D(8,3,9,10) -66.3695 -DE/DX = 0.0 ! ! D29 D(8,3,9,13) 172.2818 -DE/DX = 0.0 ! ! D30 D(8,3,9,14) 56.5294 -DE/DX = 0.0 ! ! D31 D(3,9,10,11) -68.4623 -DE/DX = 0.0 ! ! D32 D(3,9,10,12) 91.2295 -DE/DX = 0.0 ! ! D33 D(13,9,10,11) 35.8144 -DE/DX = 0.0 ! ! D34 D(13,9,10,12) -164.4938 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) -177.7654 -DE/DX = 0.0 ! ! D36 D(14,9,10,12) -18.0736 -DE/DX = 0.0 ! ! D37 D(9,10,11,1) 68.4618 -DE/DX = 0.0 ! ! D38 D(9,10,11,15) 177.7668 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) -35.8157 -DE/DX = 0.0 ! ! D40 D(12,10,11,1) -91.2301 -DE/DX = 0.0 ! ! D41 D(12,10,11,15) 18.0749 -DE/DX = 0.0 ! ! D42 D(12,10,11,16) 164.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RHF|3-21G|C6H10|SM1712|15-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.7607815107,0.5515051985,-0.0687634985|C,-0 .7085820639,-0.2273503148,-0.5339078729|C,0.5274720556,-0.193360121,0. 0994277039|H,-0.7506782465,-0.5855429757,-1.5475037914|H,-1.8643267036 ,0.7050011866,0.9894000905|H,-2.6968951138,0.5342245147,-0.5990097915| H,1.3359696216,-0.7785766546,-0.3025934722|H,0.5602186476,-0.084250651 8,1.1676100063|C,1.1669775107,1.6723612415,-0.3386902615|C,0.114778063 9,2.4512167548,0.1264541129|C,-1.1212760556,2.417226561,-0.5068814639| H,0.1568742465,2.8094094157,1.1400500314|H,1.2705227036,1.5188652534,- 1.3968538505|H,2.1030911138,1.6896419253,0.1915560315|H,-1.9297736216, 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:44:41 2015.