Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5032. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=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=1,18=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 1.44245 -0.00038 -0.30652 H 1.80425 -0.00156 -1.31985 C 1.07348 -1.20917 0.25377 H 1.36076 -2.13043 -0.21806 H 0.89997 -1.27508 1.3105 C 1.07975 1.20712 0.25299 H 1.36414 2.12817 -0.22091 H 0.90066 1.27491 1.30854 C -1.4424 0.00163 0.30656 H -1.80351 0.00086 1.32014 C -1.07799 1.20851 -0.25304 H -1.36081 2.13013 0.22062 H -0.89822 1.27571 -1.3085 C -1.07542 -1.20773 -0.2538 H -1.36378 -2.12848 0.21836 H -0.90275 -1.27417 -1.31064 Add virtual bond connecting atoms C11 and C6 Dist= 4.19D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.17D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3825 estimate D2E/DX2 ! ! R3 R(1,6) 1.3794 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.208 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0741 estimate D2E/DX2 ! ! R8 R(6,8) 1.0728 estimate D2E/DX2 ! ! R9 R(6,11) 2.2163 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3793 estimate D2E/DX2 ! ! R12 R(9,14) 1.3825 estimate D2E/DX2 ! ! R13 R(11,12) 1.0741 estimate D2E/DX2 ! ! R14 R(11,13) 1.0728 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.064 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1246 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0631 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.033 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7386 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.5556 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.0357 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1992 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.96 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.1359 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.8895 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.4353 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.0948 estimate D2E/DX2 ! ! A14 A(7,6,11) 99.0032 estimate D2E/DX2 ! ! A15 A(8,6,11) 93.5597 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1301 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0526 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.0622 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.4413 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.9869 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.5282 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.1513 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.8841 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.1023 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.5405 estimate D2E/DX2 ! ! A26 A(3,14,15) 99.1872 estimate D2E/DX2 ! ! A27 A(3,14,16) 94.0008 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.0267 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.746 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0294 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.3826 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.664 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -92.1512 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.0297 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.6888 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 72.496 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -13.9444 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -168.0119 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 92.3099 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -178.5827 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 27.3499 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -72.3284 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.0373 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.8025 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.0337 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.8174 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 59.4173 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -56.7465 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.0191 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -56.7461 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -172.91 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9523 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.7592 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.1321 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.7461 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -59.447 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 56.6617 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.144 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 56.6629 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 172.7716 estimate D2E/DX2 ! ! D31 D(9,8,10,5) 81.3376 estimate D2E/DX2 ! ! D32 D(10,9,11,6) 92.2612 estimate D2E/DX2 ! ! D33 D(10,9,11,12) -13.9826 estimate D2E/DX2 ! ! D34 D(10,9,11,13) -168.0957 estimate D2E/DX2 ! ! D35 D(14,9,11,6) -72.3465 estimate D2E/DX2 ! ! D36 D(14,9,11,12) -178.5902 estimate D2E/DX2 ! ! D37 D(14,9,11,13) 27.2966 estimate D2E/DX2 ! ! D38 D(10,9,14,3) -92.1161 estimate D2E/DX2 ! ! D39 D(10,9,14,15) 14.3911 estimate D2E/DX2 ! ! D40 D(10,9,14,16) 167.658 estimate D2E/DX2 ! ! D41 D(11,9,14,3) 72.503 estimate D2E/DX2 ! ! D42 D(11,9,14,15) 179.0102 estimate D2E/DX2 ! ! D43 D(11,9,14,16) -27.723 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 1.442448 -0.000378 -0.306518 2 1 0 1.804253 -0.001564 -1.319854 3 6 0 1.073484 -1.209171 0.253769 4 1 0 1.360761 -2.130430 -0.218059 5 1 0 0.899975 -1.275083 1.310499 6 6 0 1.079752 1.207119 0.252992 7 1 0 1.364141 2.128168 -0.220911 8 1 0 0.900664 1.274910 1.308537 9 6 0 -1.442400 0.001633 0.306561 10 1 0 -1.803514 0.000859 1.320143 11 6 0 -1.077985 1.208513 -0.253041 12 1 0 -1.360810 2.130132 0.220617 13 1 0 -0.898224 1.275713 -1.308498 14 6 0 -1.075416 -1.207725 -0.253797 15 1 0 -1.363784 -2.128479 0.218364 16 1 0 -0.902754 -1.274174 -1.310638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.382475 2.113912 0.000000 4 H 2.133452 2.437766 1.074183 0.000000 5 H 2.129295 3.059138 1.072907 1.811197 0.000000 6 C 1.379365 2.111791 2.416297 3.382319 2.704065 7 H 2.131705 2.436623 3.383434 4.258600 3.760690 8 H 2.127978 3.058479 2.704267 3.760123 2.549995 9 C 2.949275 3.631252 2.792580 3.560707 2.850372 10 H 3.630743 4.470522 3.298248 4.113526 2.989477 11 C 2.795865 3.302980 3.275801 4.134882 3.539101 12 H 3.560225 4.115192 4.132533 5.074621 4.230188 13 H 2.848003 2.989139 3.535952 4.230116 4.074215 14 C 2.792867 3.299060 2.208030 2.605306 2.520661 15 H 3.560794 4.114163 2.605121 2.759279 2.654364 16 H 2.851454 2.991238 2.521331 2.655260 3.181225 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.072773 1.811648 0.000000 9 C 2.795946 3.560485 2.848709 0.000000 10 H 3.302588 4.115133 2.989300 1.075988 0.000000 11 C 2.216281 2.609747 2.521505 1.379316 2.111806 12 H 2.609472 2.760491 2.651271 2.131796 2.436954 13 H 2.520981 2.651004 3.175668 2.127868 3.058521 14 C 3.276134 4.132881 3.536843 1.382471 2.113785 15 H 4.135006 5.074798 4.230752 2.133386 2.437490 16 H 3.540068 4.231105 4.075564 2.129374 3.059098 11 12 13 14 15 11 C 0.000000 12 H 1.074115 0.000000 13 H 1.072763 1.811687 0.000000 14 C 2.416240 3.383462 2.703934 0.000000 15 H 3.382221 4.258613 3.759864 1.074188 0.000000 16 H 2.704247 3.760832 2.549892 1.072912 1.811141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442448 0.000378 -0.306518 2 1 0 -1.804253 0.001564 -1.319854 3 6 0 -1.073484 1.209171 0.253769 4 1 0 -1.360761 2.130430 -0.218059 5 1 0 -0.899975 1.275083 1.310499 6 6 0 -1.079752 -1.207119 0.252992 7 1 0 -1.364141 -2.128168 -0.220911 8 1 0 -0.900664 -1.274910 1.308537 9 6 0 1.442400 -0.001633 0.306561 10 1 0 1.803514 -0.000859 1.320143 11 6 0 1.077985 -1.208513 -0.253041 12 1 0 1.360810 -2.130132 0.220617 13 1 0 0.898224 -1.275713 -1.308498 14 6 0 1.075416 1.207725 -0.253797 15 1 0 1.363784 2.128479 0.218364 16 1 0 0.902754 1.274174 -1.310638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598051 3.6399514 2.3204848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4507826870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614662188 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17066 -11.16983 -11.16974 -11.16913 -11.15309 Alpha occ. eigenvalues -- -11.15307 -1.08895 -1.03989 -0.93922 -0.87990 Alpha occ. eigenvalues -- -0.75777 -0.74720 -0.65305 -0.63726 -0.60317 Alpha occ. eigenvalues -- -0.57925 -0.52966 -0.51298 -0.50401 -0.49577 Alpha occ. eigenvalues -- -0.47947 -0.30407 -0.29842 Alpha virt. eigenvalues -- 0.15519 0.17042 0.28189 0.28800 0.31342 Alpha virt. eigenvalues -- 0.31852 0.32711 0.32976 0.37687 0.38189 Alpha virt. eigenvalues -- 0.38742 0.38759 0.41739 0.53997 0.53998 Alpha virt. eigenvalues -- 0.58291 0.58703 0.87458 0.88086 0.88543 Alpha virt. eigenvalues -- 0.93186 0.98261 0.99777 1.06088 1.07126 Alpha virt. eigenvalues -- 1.07225 1.08269 1.11482 1.13312 1.18144 Alpha virt. eigenvalues -- 1.24141 1.30061 1.30376 1.31630 1.33925 Alpha virt. eigenvalues -- 1.34764 1.38095 1.40376 1.41021 1.43290 Alpha virt. eigenvalues -- 1.46202 1.51206 1.60734 1.64599 1.65804 Alpha virt. eigenvalues -- 1.75720 1.85863 1.97071 2.22939 2.26021 Alpha virt. eigenvalues -- 2.65476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271144 0.405778 0.438721 -0.046109 -0.051735 0.443995 2 H 0.405778 0.463909 -0.040748 -0.002121 0.002188 -0.040872 3 C 0.438721 -0.040748 5.300564 0.389696 0.396914 -0.105594 4 H -0.046109 -0.002121 0.389696 0.471055 -0.023597 0.003049 5 H -0.051735 0.002188 0.396914 -0.023597 0.469766 0.000614 6 C 0.443995 -0.040872 -0.105594 0.003049 0.000614 5.300515 7 H -0.046297 -0.002129 0.003040 -0.000058 -0.000015 0.389945 8 H -0.051774 0.002192 0.000566 -0.000015 0.001810 0.397309 9 C -0.037626 0.000026 -0.035510 0.000491 -0.003571 -0.034920 10 H 0.000026 0.000003 0.000138 -0.000007 0.000258 0.000119 11 C -0.034931 0.000121 -0.016688 0.000121 0.000315 0.092700 12 H 0.000480 -0.000007 0.000118 0.000000 -0.000005 -0.006158 13 H -0.003627 0.000258 0.000311 -0.000005 0.000002 -0.011248 14 C -0.035466 0.000134 0.100001 -0.006532 -0.011499 -0.016682 15 H 0.000491 -0.000007 -0.006538 -0.000034 -0.000226 0.000121 16 H -0.003560 0.000257 -0.011467 -0.000225 0.000503 0.000313 7 8 9 10 11 12 1 C -0.046297 -0.051774 -0.037626 0.000026 -0.034931 0.000480 2 H -0.002129 0.002192 0.000026 0.000003 0.000121 -0.000007 3 C 0.003040 0.000566 -0.035510 0.000138 -0.016688 0.000118 4 H -0.000058 -0.000015 0.000491 -0.000007 0.000121 0.000000 5 H -0.000015 0.001810 -0.003571 0.000258 0.000315 -0.000005 6 C 0.389945 0.397309 -0.034920 0.000119 0.092700 -0.006158 7 H 0.470709 -0.023582 0.000481 -0.000007 -0.006150 -0.000043 8 H -0.023582 0.469132 -0.003627 0.000259 -0.011234 -0.000233 9 C 0.000481 -0.003627 5.271150 0.405779 0.444005 -0.046274 10 H -0.000007 0.000259 0.405779 0.463938 -0.040868 -0.002126 11 C -0.006150 -0.011234 0.444005 -0.040868 5.300471 0.389952 12 H -0.000043 -0.000233 -0.046274 -0.002126 0.389952 0.470628 13 H -0.000233 0.000499 -0.051792 0.002192 0.397315 -0.023568 14 C 0.000118 0.000309 0.438731 -0.040768 -0.105608 0.003039 15 H 0.000000 -0.000005 -0.046126 -0.002124 0.003051 -0.000058 16 H -0.000005 0.000002 -0.051714 0.002188 0.000609 -0.000015 13 14 15 16 1 C -0.003627 -0.035466 0.000491 -0.003560 2 H 0.000258 0.000134 -0.000007 0.000257 3 C 0.000311 0.100001 -0.006538 -0.011467 4 H -0.000005 -0.006532 -0.000034 -0.000225 5 H 0.000002 -0.011499 -0.000226 0.000503 6 C -0.011248 -0.016682 0.000121 0.000313 7 H -0.000233 0.000118 0.000000 -0.000005 8 H 0.000499 0.000309 -0.000005 0.000002 9 C -0.051792 0.438731 -0.046126 -0.051714 10 H 0.002192 -0.040768 -0.002124 0.002188 11 C 0.397315 -0.105608 0.003051 0.000609 12 H -0.023568 0.003039 -0.000058 -0.000015 13 H 0.469111 0.000568 -0.000015 0.001811 14 C 0.000568 5.300573 0.389695 0.396897 15 H -0.000015 0.389695 0.471091 -0.023606 16 H 0.001811 0.396897 -0.023606 0.469750 Mulliken charges: 1 1 C -0.249510 2 H 0.211016 3 C -0.413526 4 H 0.214291 5 H 0.218277 6 C -0.413207 7 H 0.214225 8 H 0.218392 9 C -0.249503 10 H 0.211000 11 C -0.413180 12 H 0.214269 13 H 0.218418 14 C -0.413511 15 H 0.214289 16 H 0.218260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038494 3 C 0.019042 6 C 0.019411 9 C -0.038504 11 C 0.019506 14 C 0.019038 Electronic spatial extent (au): = 596.4420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9470 YY= -35.6213 ZZ= -36.5923 XY= 0.0071 XZ= 1.8988 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2268 YY= 3.0989 ZZ= 2.1279 XY= 0.0071 XZ= 1.8988 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0074 YYY= -0.0651 ZZZ= 0.0009 XYY= -0.0002 XXY= 0.0746 XXZ= -0.0040 XZZ= 0.0004 YZZ= -0.0084 YYZ= 0.0004 XYZ= -0.0148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.6007 YYYY= -307.7502 ZZZZ= -87.1236 XXXY= 0.0501 XXXZ= 13.5990 YYYX= 0.0104 YYYZ= -0.0101 ZZZX= 2.5903 ZZZY= -0.0046 XXYY= -116.7610 XXZZ= -79.1298 YYZZ= -68.7578 XXYZ= -0.0069 YYXZ= 4.1378 ZZXY= 0.0077 N-N= 2.274507826870D+02 E-N=-9.931694425014D+02 KE= 2.311096950244D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030625 0.000012808 0.000017042 2 1 -0.000015422 -0.000001209 -0.000010740 3 6 -0.012684685 0.000018365 -0.003002699 4 1 0.000000288 0.000000047 0.000001673 5 1 0.000025236 -0.000018247 0.000009615 6 6 -0.010407451 0.000003668 -0.002460064 7 1 -0.000016552 -0.000003904 0.000004474 8 1 -0.000040458 -0.000016003 -0.000012288 9 6 -0.000014540 -0.000005657 0.000011855 10 1 -0.000015757 0.000019835 0.000003008 11 6 0.010474406 0.000007823 0.002442687 12 1 -0.000002566 0.000003749 0.000005117 13 1 -0.000010270 -0.000000018 -0.000001562 14 6 0.012670264 -0.000018908 0.002998236 15 1 -0.000001460 -0.000000584 -0.000002738 16 1 0.000008343 -0.000001768 -0.000003616 ------------------------------------------------------------------- Cartesian Forces: Max 0.012684685 RMS 0.003444490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012831871 RMS 0.001785894 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071427 RMS(Int)= 0.00014032 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441819 -0.000409 -0.306607 2 1 0 1.803670 -0.001649 -1.319927 3 6 0 1.072285 -1.209128 0.253491 4 1 0 1.359284 -2.130432 -0.218420 5 1 0 0.898726 -1.275055 1.310227 6 6 0 1.079639 1.207154 0.253063 7 1 0 1.364349 2.128162 -0.220726 8 1 0 0.900510 1.274921 1.308593 9 6 0 -1.441769 0.001608 0.306643 10 1 0 -1.802916 0.000730 1.320208 11 6 0 -1.077876 1.208561 -0.253118 12 1 0 -1.361017 2.130138 0.220433 13 1 0 -0.898077 1.275747 -1.308569 14 6 0 -1.074219 -1.207680 -0.253515 15 1 0 -1.362311 -2.128473 0.218737 16 1 0 -0.901508 -1.274152 -1.310346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.382486 2.113899 0.000000 4 H 2.133445 2.437726 1.074183 0.000000 5 H 2.129278 3.059116 1.072921 1.811227 0.000000 6 C 1.379352 2.111805 2.416293 3.382303 2.704013 7 H 2.131711 2.436666 3.383443 4.258598 3.760653 8 H 2.127993 3.058504 2.704302 3.760142 2.549978 9 C 2.948078 3.630236 2.790909 3.559098 2.848678 10 H 3.629716 4.469650 3.296729 4.112023 2.987741 11 C 2.795234 3.302423 3.274915 4.133984 3.538270 12 H 3.559901 4.114908 4.131918 5.073961 4.229590 13 H 2.847388 2.988529 3.535104 4.229203 4.073474 14 C 2.791195 3.297573 2.205569 2.602814 2.518400 15 H 3.559184 4.112699 2.602625 2.756481 2.651784 16 H 2.849754 2.989539 2.519062 2.652678 3.179347 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.072764 1.811624 0.000000 9 C 2.795301 3.560147 2.848069 0.000000 10 H 3.302026 4.114852 2.988680 1.075983 0.000000 11 C 2.216098 2.609823 2.521379 1.379306 2.111846 12 H 2.609553 2.760841 2.651413 2.131805 2.437039 13 H 2.520866 2.651148 3.175603 2.127896 3.058573 14 C 3.275232 4.132255 3.535964 1.382479 2.113730 15 H 4.134090 5.074125 4.229803 2.133374 2.437391 16 H 3.539219 4.230500 4.074787 2.129343 3.059032 11 12 13 14 15 11 C 0.000000 12 H 1.074115 0.000000 13 H 1.072763 1.811669 0.000000 14 C 2.416244 3.383476 2.703992 0.000000 15 H 3.382210 4.258611 3.759906 1.074188 0.000000 16 H 2.704201 3.760801 2.549902 1.072912 1.811159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441820 0.000407 -0.306606 2 1 0 -1.803670 0.001644 -1.319926 3 6 0 -1.072297 1.209130 0.253492 4 1 0 -1.359305 2.130431 -0.218419 5 1 0 -0.898739 1.275059 1.310228 6 6 0 -1.079627 -1.207152 0.253064 7 1 0 -1.364328 -2.128163 -0.220725 8 1 0 -0.900497 -1.274918 1.308594 9 6 0 1.441769 -0.001581 0.306644 10 1 0 1.802916 -0.000700 1.320209 11 6 0 1.077887 -1.208538 -0.253117 12 1 0 1.361038 -2.130112 0.220434 13 1 0 0.898090 -1.275725 -1.308568 14 6 0 1.074207 1.207703 -0.253514 15 1 0 1.362290 2.128499 0.218738 16 1 0 0.901496 1.274174 -1.310345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598773 3.6433450 2.3218489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4900362884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 -0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614726172 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160759 0.000285584 0.000022253 2 1 -0.000018129 0.000006264 -0.000012312 3 6 -0.012878420 -0.000108870 -0.002934685 4 1 0.000042711 -0.000001546 0.000021636 5 1 0.000108702 -0.000029161 0.000017074 6 6 -0.010209523 -0.000133411 -0.002505996 7 1 -0.000032154 -0.000003958 -0.000007767 8 1 -0.000056466 -0.000018560 -0.000011616 9 6 -0.000143966 0.000265209 0.000005161 10 1 -0.000014870 0.000035196 0.000008139 11 6 0.010276889 -0.000132779 0.002486284 12 1 0.000013093 0.000003573 0.000017520 13 1 0.000004348 -0.000004037 0.000004500 14 6 0.012864147 -0.000147860 0.002934036 15 1 -0.000044094 -0.000001883 -0.000022393 16 1 -0.000073027 -0.000013761 -0.000021833 ------------------------------------------------------------------- Cartesian Forces: Max 0.012878420 RMS 0.003449549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012761526 RMS 0.001769938 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071539 RMS(Int)= 0.00013941 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441817 -0.000347 -0.306606 2 1 0 1.803667 -0.001487 -1.319925 3 6 0 1.073370 -1.209209 0.253851 4 1 0 1.360969 -2.130426 -0.217863 5 1 0 0.899815 -1.275101 1.310578 6 6 0 1.078554 1.207081 0.252704 7 1 0 1.362663 2.128172 -0.221286 8 1 0 0.899419 1.274890 1.308237 9 6 0 -1.441769 0.001665 0.306647 10 1 0 -1.802925 0.000926 1.320212 11 6 0 -1.076788 1.208477 -0.252754 12 1 0 -1.359332 2.130137 0.220993 13 1 0 -0.896981 1.275696 -1.308202 14 6 0 -1.075303 -1.207763 -0.253878 15 1 0 -1.363993 -2.128473 0.218170 16 1 0 -0.902595 -1.274193 -1.310712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.382466 2.113929 0.000000 4 H 2.133460 2.437808 1.074183 0.000000 5 H 2.129331 3.059182 1.072910 1.811181 0.000000 6 C 1.379373 2.111774 2.416296 3.382329 2.704122 7 H 2.131698 2.436583 3.383423 4.258600 3.760732 8 H 2.127943 3.058438 2.704207 3.760078 2.549992 9 C 2.948076 3.630235 2.791940 3.560374 2.849741 10 H 3.629723 4.469658 3.297670 4.113218 2.988836 11 C 2.794196 3.301498 3.274910 4.134266 3.538238 12 H 3.558617 4.113734 4.131628 5.073956 4.229254 13 H 2.846306 2.987446 3.535116 4.229521 4.073457 14 C 2.792227 3.298489 2.207847 2.605385 2.520545 15 H 3.560461 4.113865 2.605199 2.759629 2.654510 16 H 2.850821 2.990605 2.521214 2.655406 3.181170 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.072771 1.811664 0.000000 9 C 2.794274 3.558874 2.847006 0.000000 10 H 3.301106 4.113677 2.987606 1.075987 0.000000 11 C 2.213818 2.607249 2.519226 1.379325 2.111795 12 H 2.606976 2.757692 2.648679 2.131789 2.436923 13 H 2.518705 2.648413 3.173769 2.127836 3.058486 14 C 3.275240 4.131973 3.536000 1.382461 2.113793 15 H 4.134386 5.074130 4.230149 2.133392 2.437519 16 H 3.539201 4.230169 4.074797 2.129407 3.059132 11 12 13 14 15 11 C 0.000000 12 H 1.074115 0.000000 13 H 1.072763 1.811705 0.000000 14 C 2.416241 3.383452 2.703879 0.000000 15 H 3.382232 4.258613 3.759824 1.074188 0.000000 16 H 2.704306 3.760876 2.549896 1.072912 1.811123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441817 0.000339 -0.306605 2 1 0 -1.803667 0.001480 -1.319925 3 6 0 -1.073369 1.209201 0.253851 4 1 0 -1.360966 2.130419 -0.217862 5 1 0 -0.899813 1.275093 1.310578 6 6 0 -1.078556 -1.207089 0.252705 7 1 0 -1.362666 -2.128179 -0.221286 8 1 0 -0.899421 -1.274898 1.308238 9 6 0 1.441769 -0.001676 0.306647 10 1 0 1.802925 -0.000938 1.320213 11 6 0 1.076786 -1.208488 -0.252754 12 1 0 1.359329 -2.130148 0.220993 13 1 0 0.896979 -1.275707 -1.308202 14 6 0 1.075305 1.207752 -0.253878 15 1 0 1.363996 2.128462 0.218170 16 1 0 0.902596 1.274182 -1.310712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598661 3.6433541 2.3218505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4899429377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614716471 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160849 -0.000262655 0.000023355 2 1 -0.000018248 -0.000009234 -0.000012352 3 6 -0.012488866 0.000157407 -0.003042822 4 1 -0.000015661 0.000000007 -0.000010574 5 1 0.000011158 -0.000013845 0.000001384 6 6 -0.010592944 0.000130587 -0.002399489 7 1 0.000024602 -0.000002706 0.000023404 8 1 0.000040796 -0.000004038 0.000007039 9 6 -0.000145091 -0.000281439 0.000005180 10 1 -0.000013271 0.000013509 0.000005412 11 6 0.010660287 0.000133725 0.002381660 12 1 -0.000043795 0.000004992 -0.000013801 13 1 -0.000091830 0.000011756 -0.000019495 14 6 0.012474687 0.000120150 0.003039268 15 1 0.000014449 -0.000000598 0.000009569 16 1 0.000022878 0.000002382 0.000002263 ------------------------------------------------------------------- Cartesian Forces: Max 0.012488866 RMS 0.003438913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012673038 RMS 0.001768207 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04966 0.00780 0.01515 0.01781 0.02356 Eigenvalues --- 0.02405 0.03565 0.04682 0.05989 0.06101 Eigenvalues --- 0.06158 0.06199 0.06714 0.07146 0.07308 Eigenvalues --- 0.07749 0.07983 0.08005 0.08236 0.08292 Eigenvalues --- 0.08943 0.09322 0.11150 0.11832 0.13920 Eigenvalues --- 0.15317 0.16673 0.21943 0.35294 0.36483 Eigenvalues --- 0.36523 0.36706 0.36707 0.36711 0.36715 Eigenvalues --- 0.36865 0.36877 0.36883 0.44610 0.48052 Eigenvalues --- 0.48846 0.49011 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 -0.61785 0.61575 -0.11316 -0.11308 0.11142 A12 R12 R2 R11 R3 1 0.11104 -0.09058 -0.09025 0.08857 0.08815 RFO step: Lambda0=3.836342256D-05 Lambda=-7.65726623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03268770 RMS(Int)= 0.00182831 Iteration 2 RMS(Cart)= 0.00249246 RMS(Int)= 0.00017837 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00017837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.61250 0.00003 0.00000 -0.00004 -0.00003 2.61247 R3 2.60662 -0.00004 0.00000 0.00501 0.00500 2.61162 R4 2.02991 0.00000 0.00000 0.00055 0.00055 2.03046 R5 2.02750 0.00009 0.00000 0.00001 0.00003 2.02753 R6 4.17257 -0.01283 0.00000 -0.19690 -0.19689 3.97568 R7 2.02984 -0.00001 0.00000 0.00055 0.00055 2.03040 R8 2.02725 -0.00006 0.00000 0.00026 0.00025 2.02749 R9 4.18816 -0.01089 0.00000 -0.21763 -0.21764 3.97052 R10 2.03332 -0.00002 0.00000 0.00020 0.00019 2.03352 R11 2.60653 0.00000 0.00000 0.00482 0.00481 2.61134 R12 2.61249 0.00002 0.00000 0.00015 0.00015 2.61264 R13 2.02978 0.00001 0.00000 0.00058 0.00058 2.03036 R14 2.02723 0.00000 0.00000 0.00020 0.00020 2.02742 R15 2.02992 0.00000 0.00000 0.00055 0.00055 2.03047 R16 2.02751 0.00001 0.00000 0.00012 0.00012 2.02763 A1 2.06060 -0.00001 0.00000 0.00257 0.00251 2.06312 A2 2.06166 0.00002 0.00000 0.00315 0.00308 2.06475 A3 2.13040 -0.00002 0.00000 -0.01445 -0.01499 2.11541 A4 2.09497 -0.00002 0.00000 -0.00670 -0.00689 2.08808 A5 2.08983 -0.00002 0.00000 -0.00472 -0.00516 2.08467 A6 1.73757 0.00018 0.00000 0.01641 0.01662 1.75419 A7 2.00775 0.00001 0.00000 -0.00557 -0.00578 2.00197 A8 1.73135 -0.00012 0.00000 0.00782 0.00776 1.73911 A9 1.63991 0.00001 0.00000 0.01353 0.01354 1.65345 A10 2.09677 0.00003 0.00000 -0.00725 -0.00752 2.08924 A11 2.09247 0.00000 0.00000 -0.00651 -0.00715 2.08532 A12 1.73547 -0.00015 0.00000 0.02055 0.02075 1.75622 A13 2.00878 0.00000 0.00000 -0.00658 -0.00691 2.00187 A14 1.72793 0.00010 0.00000 0.00776 0.00772 1.73565 A15 1.63293 -0.00001 0.00000 0.01819 0.01822 1.65115 A16 2.06176 0.00015 0.00000 0.00309 0.00306 2.06482 A17 2.06041 -0.00017 0.00000 0.00255 0.00244 2.06285 A18 2.13039 0.00001 0.00000 -0.01436 -0.01489 2.11550 A19 1.73558 -0.00022 0.00000 0.02029 0.02048 1.75605 A20 1.72765 0.00014 0.00000 0.00802 0.00798 1.73563 A21 1.63237 0.00003 0.00000 0.01874 0.01877 1.65115 A22 2.09704 0.00002 0.00000 -0.00729 -0.00757 2.08947 A23 2.09237 0.00002 0.00000 -0.00665 -0.00729 2.08508 A24 2.00891 -0.00001 0.00000 -0.00659 -0.00694 2.00197 A25 1.73731 0.00020 0.00000 0.01651 0.01672 1.75403 A26 1.73114 -0.00014 0.00000 0.00773 0.00766 1.73880 A27 1.64062 -0.00001 0.00000 0.01316 0.01316 1.65378 A28 2.09486 -0.00002 0.00000 -0.00691 -0.00710 2.08776 A29 2.08996 -0.00002 0.00000 -0.00440 -0.00483 2.08513 A30 2.00764 0.00001 0.00000 -0.00552 -0.00573 2.00191 D1 0.25102 0.00005 0.00000 0.02340 0.02334 0.27436 D2 2.92629 -0.00003 0.00000 -0.01918 -0.01915 2.90714 D3 -1.60834 0.00009 0.00000 0.00557 0.00558 -1.60276 D4 3.12466 0.00005 0.00000 -0.01358 -0.01354 3.11112 D5 -0.48326 -0.00003 0.00000 -0.05615 -0.05603 -0.53929 D6 1.26529 0.00009 0.00000 -0.03140 -0.03130 1.23400 D7 -0.24338 0.00005 0.00000 -0.02765 -0.02757 -0.27095 D8 -2.93236 -0.00004 0.00000 0.02501 0.02493 -2.90743 D9 1.61111 0.00007 0.00000 -0.00735 -0.00736 1.60375 D10 -3.11686 0.00006 0.00000 0.00943 0.00943 -3.10743 D11 0.47735 -0.00003 0.00000 0.06209 0.06193 0.53927 D12 -1.26237 0.00008 0.00000 0.02973 0.02964 -1.23273 D13 -0.96058 -0.00001 0.00000 -0.00455 -0.00442 -0.96500 D14 -3.10324 -0.00001 0.00000 -0.00454 -0.00450 -3.10774 D15 1.15251 0.00000 0.00000 -0.00293 -0.00281 1.14969 D16 -3.10350 -0.00001 0.00000 -0.00478 -0.00474 -3.10824 D17 1.03703 0.00000 0.00000 -0.00477 -0.00482 1.03221 D18 -0.99041 0.00001 0.00000 -0.00316 -0.00313 -0.99354 D19 1.15225 0.00000 0.00000 -0.00321 -0.00309 1.14916 D20 -0.99041 0.00001 0.00000 -0.00320 -0.00317 -0.99358 D21 -3.01785 0.00002 0.00000 -0.00159 -0.00148 -3.01933 D22 0.95910 -0.00001 0.00000 0.00240 0.00229 0.96139 D23 3.10248 -0.00001 0.00000 0.00310 0.00307 3.10555 D24 -1.15422 0.00000 0.00000 0.00140 0.00126 -1.15296 D25 3.10225 0.00000 0.00000 0.00314 0.00312 3.10537 D26 -1.03755 0.00000 0.00000 0.00385 0.00389 -1.03365 D27 0.98893 0.00001 0.00000 0.00214 0.00209 0.99102 D28 -1.15443 0.00001 0.00000 0.00131 0.00118 -1.15325 D29 0.98895 0.00001 0.00000 0.00202 0.00196 0.99091 D30 3.01543 0.00002 0.00000 0.00031 0.00015 3.01558 D31 1.41961 -0.00038 0.00000 -0.00613 -0.00623 1.41338 D32 1.61026 0.00007 0.00000 -0.00726 -0.00728 1.60298 D33 -0.24404 0.00004 0.00000 -0.02770 -0.02762 -0.27166 D34 -2.93382 -0.00003 0.00000 0.02554 0.02545 -2.90838 D35 -1.26268 0.00011 0.00000 0.02975 0.02967 -1.23301 D36 -3.11699 0.00008 0.00000 0.00931 0.00933 -3.10766 D37 0.47642 0.00002 0.00000 0.06255 0.06240 0.53881 D38 -1.60773 0.00010 0.00000 0.00567 0.00568 -1.60204 D39 0.25117 0.00006 0.00000 0.02336 0.02330 0.27448 D40 2.92618 0.00000 0.00000 -0.01880 -0.01877 2.90741 D41 1.26542 0.00010 0.00000 -0.03124 -0.03113 1.23429 D42 3.12432 0.00006 0.00000 -0.01354 -0.01351 3.11081 D43 -0.48386 0.00000 0.00000 -0.05570 -0.05558 -0.53944 Item Value Threshold Converged? Maximum Force 0.012832 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.106582 0.001800 NO RMS Displacement 0.034492 0.001200 NO Predicted change in Energy=-3.744924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414627 -0.001228 -0.311625 2 1 0 1.781411 -0.003152 -1.323247 3 6 0 1.022406 -1.205039 0.243533 4 1 0 1.317820 -2.126701 -0.223116 5 1 0 0.861372 -1.269967 1.302315 6 6 0 1.023351 1.203456 0.241178 7 1 0 1.315913 2.124632 -0.228147 8 1 0 0.862182 1.271071 1.299749 9 6 0 -1.414471 0.001004 0.311630 10 1 0 -1.780522 -0.000562 1.323546 11 6 0 -1.021638 1.205000 -0.241197 12 1 0 -1.312741 2.126703 0.227956 13 1 0 -0.860371 1.272055 -1.299753 14 6 0 -1.024245 -1.203497 -0.243659 15 1 0 -1.320840 -2.124516 0.223520 16 1 0 -0.863665 -1.269216 -1.302515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.382461 2.115519 0.000000 4 H 2.129517 2.436117 1.074473 0.000000 5 H 2.126169 3.056938 1.072924 1.808114 0.000000 6 C 1.382010 2.116124 2.408496 3.375238 2.696307 7 H 2.129787 2.437908 3.375698 4.251337 3.751296 8 H 2.126139 3.057569 2.696735 3.751210 2.541040 9 C 2.896937 3.589777 2.719843 3.504068 2.788599 10 H 3.589256 4.437666 3.236293 4.063539 2.931117 11 C 2.719436 3.238448 3.197087 4.071072 3.471833 12 H 3.501110 4.064023 4.068618 5.021430 4.173534 13 H 2.788057 2.933550 3.473122 4.177943 4.024554 14 C 2.719957 3.236981 2.103839 2.517537 2.439263 15 H 3.503928 4.064066 2.517268 2.676193 2.579942 16 H 2.789314 2.932538 2.439600 2.580554 3.124243 6 7 8 9 10 6 C 0.000000 7 H 1.074441 0.000000 8 H 1.072903 1.808011 0.000000 9 C 2.719160 3.500878 2.787938 0.000000 10 H 3.237728 4.063509 2.932831 1.076090 0.000000 11 C 2.101111 2.511978 2.434678 1.381862 2.116059 12 H 2.511948 2.667930 2.571213 2.129776 2.438112 13 H 2.434663 2.571272 3.118430 2.125830 3.057438 14 C 3.197052 4.068540 3.473356 1.382550 2.115452 15 H 4.070742 5.021128 4.177782 2.129405 2.435682 16 H 3.472453 4.174090 4.025343 2.126572 3.057173 11 12 13 14 15 11 C 0.000000 12 H 1.074421 0.000000 13 H 1.072867 1.808026 0.000000 14 C 2.408500 3.375779 2.696395 0.000000 15 H 3.375080 4.251229 3.750878 1.074477 0.000000 16 H 2.696868 3.751836 2.541274 1.072978 1.808129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418965 -0.000102 -0.291147 2 1 0 -1.800325 0.001503 -1.297364 3 6 0 -1.019875 1.204059 0.258327 4 1 0 -1.322848 2.125458 -0.203977 5 1 0 -0.843624 1.269116 1.314674 6 6 0 -1.018635 -1.204435 0.255908 7 1 0 -1.317097 -2.125872 -0.209172 8 1 0 -0.842130 -1.271922 1.312038 9 6 0 1.418841 0.000262 0.291177 10 1 0 1.799470 0.002146 1.297699 11 6 0 1.019173 -1.204086 -0.255957 12 1 0 1.317872 -2.125528 0.208913 13 1 0 0.842694 -1.271269 -1.312075 14 6 0 1.019525 1.204413 -0.258379 15 1 0 1.321989 2.125697 0.204497 16 1 0 0.843607 1.270004 -1.314803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925312 3.8774917 2.4185552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3272319116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000006 -0.006471 -0.000449 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.618277625 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003094697 -0.000415239 -0.000661701 2 1 -0.000140025 0.000104610 0.000084744 3 6 -0.007040772 -0.001296830 -0.001351203 4 1 0.000348714 -0.000429611 0.000218152 5 1 0.000873911 -0.000305393 0.000414152 6 6 -0.007315707 0.001724951 -0.001118869 7 1 0.000625357 0.000382574 0.000256001 8 1 0.001097183 0.000253216 0.000458569 9 6 -0.003103167 -0.000591903 0.000689738 10 1 0.000117515 0.000114859 -0.000109949 11 6 0.007376378 0.001773072 0.001062217 12 1 -0.000623672 0.000387247 -0.000244604 13 1 -0.001101047 0.000283287 -0.000488853 14 6 0.007025102 -0.001284937 0.001396690 15 1 -0.000353472 -0.000439543 -0.000234034 16 1 -0.000880993 -0.000260361 -0.000371050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376378 RMS 0.002282780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513675 RMS 0.000884155 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04964 0.00806 0.01443 0.01840 0.02368 Eigenvalues --- 0.02425 0.03559 0.04621 0.05990 0.06120 Eigenvalues --- 0.06144 0.06293 0.06870 0.07186 0.07286 Eigenvalues --- 0.07703 0.07990 0.08012 0.08326 0.08418 Eigenvalues --- 0.09067 0.09319 0.11296 0.11768 0.14149 Eigenvalues --- 0.15136 0.16655 0.21951 0.35261 0.36483 Eigenvalues --- 0.36525 0.36706 0.36708 0.36712 0.36716 Eigenvalues --- 0.36865 0.36878 0.36884 0.44472 0.47911 Eigenvalues --- 0.48866 0.49099 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.62657 -0.60807 -0.11219 -0.11179 0.11154 A6 R12 R11 R2 R3 1 0.11142 0.08980 -0.08974 0.08943 -0.08928 RFO step: Lambda0=2.488341869D-08 Lambda=-2.11339048D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02346576 RMS(Int)= 0.00046336 Iteration 2 RMS(Cart)= 0.00033758 RMS(Int)= 0.00032826 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00032826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00057 -0.00057 2.03289 R2 2.61247 0.00229 0.00000 0.01103 0.01104 2.62351 R3 2.61162 0.00260 0.00000 0.01238 0.01237 2.62399 R4 2.03046 0.00037 0.00000 0.00241 0.00241 2.03287 R5 2.02753 0.00036 0.00000 0.00163 0.00163 2.02916 R6 3.97568 -0.00451 0.00000 -0.17403 -0.17402 3.80166 R7 2.03040 0.00039 0.00000 0.00249 0.00249 2.03289 R8 2.02749 0.00026 0.00000 0.00174 0.00174 2.02923 R9 3.97052 -0.00409 0.00000 -0.16570 -0.16571 3.80481 R10 2.03352 -0.00017 0.00000 -0.00062 -0.00062 2.03290 R11 2.61134 0.00275 0.00000 0.01271 0.01271 2.62405 R12 2.61264 0.00218 0.00000 0.01078 0.01078 2.62343 R13 2.03036 0.00039 0.00000 0.00251 0.00251 2.03287 R14 2.02742 0.00033 0.00000 0.00184 0.00184 2.02927 R15 2.03047 0.00037 0.00000 0.00243 0.00243 2.03289 R16 2.02763 0.00025 0.00000 0.00147 0.00147 2.02910 A1 2.06312 0.00001 0.00000 -0.00004 -0.00016 2.06296 A2 2.06475 -0.00021 0.00000 -0.00238 -0.00248 2.06226 A3 2.11541 0.00012 0.00000 -0.01033 -0.01118 2.10423 A4 2.08808 0.00007 0.00000 -0.00655 -0.00699 2.08109 A5 2.08467 -0.00019 0.00000 -0.00910 -0.01006 2.07462 A6 1.75419 0.00013 0.00000 0.02341 0.02360 1.77779 A7 2.00197 -0.00024 0.00000 -0.01350 -0.01405 1.98792 A8 1.73911 0.00013 0.00000 0.01121 0.01115 1.75026 A9 1.65345 0.00046 0.00000 0.02465 0.02470 1.67815 A10 2.08924 0.00002 0.00000 -0.00818 -0.00872 2.08053 A11 2.08532 -0.00025 0.00000 -0.01039 -0.01144 2.07388 A12 1.75622 -0.00001 0.00000 0.02095 0.02111 1.77734 A13 2.00187 -0.00023 0.00000 -0.01342 -0.01421 1.98766 A14 1.73565 0.00034 0.00000 0.01594 0.01591 1.75156 A15 1.65115 0.00066 0.00000 0.02899 0.02909 1.68023 A16 2.06482 -0.00011 0.00000 -0.00234 -0.00244 2.06238 A17 2.06285 -0.00010 0.00000 -0.00004 -0.00014 2.06270 A18 2.11550 0.00013 0.00000 -0.01033 -0.01119 2.10431 A19 1.75605 -0.00003 0.00000 0.02105 0.02121 1.77727 A20 1.73563 0.00034 0.00000 0.01594 0.01592 1.75154 A21 1.65115 0.00067 0.00000 0.02911 0.02920 1.68035 A22 2.08947 0.00000 0.00000 -0.00837 -0.00891 2.08056 A23 2.08508 -0.00023 0.00000 -0.01016 -0.01122 2.07385 A24 2.00197 -0.00025 0.00000 -0.01354 -0.01433 1.98764 A25 1.75403 0.00014 0.00000 0.02348 0.02366 1.77769 A26 1.73880 0.00013 0.00000 0.01143 0.01136 1.75017 A27 1.65378 0.00045 0.00000 0.02441 0.02448 1.67826 A28 2.08776 0.00009 0.00000 -0.00623 -0.00668 2.08108 A29 2.08513 -0.00021 0.00000 -0.00957 -0.01052 2.07461 A30 2.00191 -0.00023 0.00000 -0.01337 -0.01393 1.98798 D1 0.27436 0.00039 0.00000 0.03508 0.03495 0.30931 D2 2.90714 -0.00045 0.00000 -0.03227 -0.03209 2.87505 D3 -1.60276 0.00013 0.00000 0.00862 0.00860 -1.59416 D4 3.11112 0.00009 0.00000 -0.01268 -0.01274 3.09838 D5 -0.53929 -0.00075 0.00000 -0.08003 -0.07977 -0.61907 D6 1.23400 -0.00018 0.00000 -0.03914 -0.03909 1.19491 D7 -0.27095 -0.00053 0.00000 -0.03870 -0.03849 -0.30943 D8 -2.90743 0.00057 0.00000 0.03546 0.03525 -2.87218 D9 1.60375 -0.00013 0.00000 -0.00871 -0.00866 1.59509 D10 -3.10743 -0.00027 0.00000 0.00871 0.00879 -3.09864 D11 0.53927 0.00084 0.00000 0.08287 0.08253 0.62180 D12 -1.23273 0.00014 0.00000 0.03870 0.03861 -1.19412 D13 -0.96500 0.00019 0.00000 0.00586 0.00599 -0.95901 D14 -3.10774 0.00000 0.00000 0.00120 0.00123 -3.10651 D15 1.14969 0.00011 0.00000 0.00735 0.00754 1.15723 D16 -3.10824 0.00003 0.00000 0.00161 0.00164 -3.10660 D17 1.03221 -0.00016 0.00000 -0.00305 -0.00312 1.02909 D18 -0.99354 -0.00005 0.00000 0.00310 0.00319 -0.99035 D19 1.14916 0.00014 0.00000 0.00787 0.00806 1.15722 D20 -0.99358 -0.00004 0.00000 0.00321 0.00330 -0.99028 D21 -3.01933 0.00007 0.00000 0.00937 0.00961 -3.00972 D22 0.96139 -0.00017 0.00000 -0.00358 -0.00371 0.95768 D23 3.10555 -0.00006 0.00000 -0.00052 -0.00058 3.10497 D24 -1.15296 -0.00010 0.00000 -0.00518 -0.00534 -1.15831 D25 3.10537 -0.00004 0.00000 -0.00034 -0.00040 3.10497 D26 -1.03365 0.00006 0.00000 0.00272 0.00273 -1.03093 D27 0.99102 0.00002 0.00000 -0.00194 -0.00203 0.98899 D28 -1.15325 -0.00008 0.00000 -0.00490 -0.00506 -1.15831 D29 0.99091 0.00003 0.00000 -0.00185 -0.00193 0.98898 D30 3.01558 -0.00002 0.00000 -0.00651 -0.00669 3.00889 D31 1.41338 -0.00028 0.00000 -0.00628 -0.00626 1.40712 D32 1.60298 -0.00014 0.00000 -0.00830 -0.00825 1.59473 D33 -0.27166 -0.00054 0.00000 -0.03829 -0.03807 -0.30973 D34 -2.90838 0.00056 0.00000 0.03613 0.03593 -2.87245 D35 -1.23301 0.00016 0.00000 0.03888 0.03880 -1.19422 D36 -3.10766 -0.00024 0.00000 0.00890 0.00898 -3.09868 D37 0.53881 0.00086 0.00000 0.08332 0.08298 0.62179 D38 -1.60204 0.00012 0.00000 0.00818 0.00815 -1.59390 D39 0.27448 0.00040 0.00000 0.03504 0.03491 0.30939 D40 2.90741 -0.00044 0.00000 -0.03236 -0.03217 2.87524 D41 1.23429 -0.00018 0.00000 -0.03934 -0.03930 1.19499 D42 3.11081 0.00010 0.00000 -0.01248 -0.01253 3.09828 D43 -0.53944 -0.00074 0.00000 -0.07988 -0.07962 -0.61906 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.084693 0.001800 NO RMS Displacement 0.023436 0.001200 NO Predicted change in Energy=-1.166587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401251 -0.001298 -0.310724 2 1 0 1.771409 -0.001560 -1.320797 3 6 0 0.977622 -1.206393 0.233025 4 1 0 1.284382 -2.128087 -0.229162 5 1 0 0.842764 -1.276572 1.295993 6 6 0 0.980375 1.205233 0.232630 7 1 0 1.289808 2.125711 -0.230214 8 1 0 0.848350 1.276146 1.295946 9 6 0 -1.401132 0.000795 0.310722 10 1 0 -1.770965 0.000975 1.320913 11 6 0 -0.978519 1.206694 -0.232764 12 1 0 -1.286543 2.127669 0.230016 13 1 0 -0.846509 1.277325 -1.296119 14 6 0 -0.979427 -1.204974 -0.232918 15 1 0 -1.287476 -2.126142 0.229485 16 1 0 -0.844800 -1.275478 -1.295864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075761 0.000000 3 C 1.388301 2.120396 0.000000 4 H 2.131558 2.439462 1.075750 0.000000 5 H 2.125975 3.055425 1.073784 1.801722 0.000000 6 C 1.388557 2.120193 2.411628 3.378860 2.703522 7 H 2.131448 2.438563 3.378604 4.253801 3.755620 8 H 2.125783 3.054818 2.703612 3.755647 2.552724 9 C 2.870463 3.567474 2.668672 3.469236 2.763602 10 H 3.567241 4.418942 3.193113 4.033707 2.909352 11 C 2.669950 3.194651 3.141089 4.030075 3.438136 12 H 3.471187 4.036051 4.030189 4.993192 4.154409 13 H 2.767365 2.913700 3.440144 4.156432 4.011867 14 C 2.668805 3.193553 2.011752 2.444788 2.379722 15 H 3.469301 4.034105 2.444713 2.612435 2.529256 16 H 2.763835 2.909989 2.379810 2.529469 3.092830 6 7 8 9 10 6 C 0.000000 7 H 1.075757 0.000000 8 H 1.073824 1.801612 0.000000 9 C 2.669897 3.471173 2.767194 0.000000 10 H 3.194444 4.035942 2.913332 1.075762 0.000000 11 C 2.013420 2.447429 2.383114 1.388587 2.120294 12 H 2.447409 2.617136 2.533588 2.131488 2.438760 13 H 2.383228 2.533725 3.096990 2.125811 3.054922 14 C 3.141124 4.030248 3.440081 1.388257 2.120197 15 H 4.030040 4.993193 4.156280 2.131520 2.439182 16 H 3.438239 4.154546 4.011860 2.125910 3.055264 11 12 13 14 15 11 C 0.000000 12 H 1.075750 0.000000 13 H 1.073843 1.801611 0.000000 14 C 2.411669 3.378630 2.703677 0.000000 15 H 3.378895 4.253812 3.755730 1.075761 0.000000 16 H 2.703561 3.755644 2.552804 1.073755 1.801744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408522 0.000831 -0.275745 2 1 0 -1.803710 0.000918 -1.276289 3 6 0 -0.971882 1.206093 0.257235 4 1 0 -1.290356 2.127662 -0.197213 5 1 0 -0.810627 1.276371 1.316514 6 6 0 -0.973853 -1.205534 0.257017 7 1 0 -1.294411 -2.126137 -0.197939 8 1 0 -0.815375 -1.276348 1.316719 9 6 0 1.408465 -0.000313 0.275743 10 1 0 1.803332 -0.000319 1.276415 11 6 0 0.972848 -1.206380 -0.257000 12 1 0 1.292600 -2.127229 0.198010 13 1 0 0.814430 -1.277109 -1.316735 14 6 0 0.972961 1.205289 -0.257283 15 1 0 1.292124 2.126583 0.197266 16 1 0 0.811890 1.275693 -1.316551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941249 4.0616401 2.4820318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1215026645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000028 -0.005151 0.000294 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619268674 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001936201 0.000218505 -0.000842203 2 1 -0.000053150 -0.000054989 -0.000145937 3 6 -0.000515056 -0.000276846 0.000658093 4 1 0.000648968 0.000096477 0.000032259 5 1 0.000705347 -0.000212762 0.000421831 6 6 -0.000402370 0.000064716 0.000538303 7 1 0.000543420 -0.000076056 -0.000000778 8 1 0.000433324 0.000237334 0.000372720 9 6 -0.001941865 0.000253613 0.000861940 10 1 0.000040971 -0.000023780 0.000144632 11 6 0.000392295 0.000030054 -0.000538972 12 1 -0.000543917 -0.000074357 0.000006834 13 1 -0.000431831 0.000234254 -0.000360062 14 6 0.000535493 -0.000300333 -0.000663890 15 1 -0.000649380 0.000104425 -0.000041295 16 1 -0.000698451 -0.000220253 -0.000443476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941865 RMS 0.000564658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893175 RMS 0.000392328 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.04929 0.00825 0.01437 0.01966 0.02386 Eigenvalues --- 0.02469 0.03547 0.04531 0.05938 0.06046 Eigenvalues --- 0.06219 0.06393 0.07048 0.07091 0.07278 Eigenvalues --- 0.07630 0.08006 0.08014 0.08445 0.08472 Eigenvalues --- 0.09229 0.09498 0.11482 0.11667 0.14488 Eigenvalues --- 0.14909 0.16688 0.21960 0.35249 0.36484 Eigenvalues --- 0.36527 0.36706 0.36708 0.36712 0.36716 Eigenvalues --- 0.36866 0.36880 0.36886 0.44397 0.47829 Eigenvalues --- 0.48874 0.49097 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 -0.63005 0.60739 0.11182 0.11141 -0.11049 A6 R11 R12 R3 R2 1 -0.11035 0.08998 -0.08982 0.08952 -0.08944 RFO step: Lambda0=1.618047904D-07 Lambda=-1.17702958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584057 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 0.00012 0.00000 0.00032 0.00032 2.03321 R2 2.62351 0.00083 0.00000 0.00136 0.00136 2.62487 R3 2.62399 0.00067 0.00000 0.00083 0.00083 2.62482 R4 2.03287 0.00009 0.00000 0.00015 0.00015 2.03303 R5 2.02916 0.00033 0.00000 0.00087 0.00087 2.03003 R6 3.80166 0.00189 0.00000 0.01769 0.01769 3.81935 R7 2.03289 0.00009 0.00000 0.00016 0.00016 2.03304 R8 2.02923 0.00034 0.00000 0.00083 0.00083 2.03006 R9 3.80481 0.00155 0.00000 0.01784 0.01784 3.82265 R10 2.03290 0.00013 0.00000 0.00033 0.00033 2.03322 R11 2.62405 0.00062 0.00000 0.00076 0.00076 2.62481 R12 2.62343 0.00088 0.00000 0.00146 0.00145 2.62488 R13 2.03287 0.00010 0.00000 0.00017 0.00017 2.03304 R14 2.02927 0.00032 0.00000 0.00080 0.00080 2.03007 R15 2.03289 0.00008 0.00000 0.00013 0.00013 2.03302 R16 2.02910 0.00037 0.00000 0.00093 0.00093 2.03003 A1 2.06296 0.00011 0.00000 -0.00008 -0.00008 2.06288 A2 2.06226 0.00020 0.00000 0.00051 0.00051 2.06277 A3 2.10423 -0.00037 0.00000 -0.00149 -0.00149 2.10274 A4 2.08109 -0.00039 0.00000 -0.00394 -0.00395 2.07714 A5 2.07462 0.00002 0.00000 0.00008 0.00006 2.07468 A6 1.77779 0.00006 0.00000 0.00109 0.00109 1.77888 A7 1.98792 -0.00007 0.00000 -0.00152 -0.00154 1.98637 A8 1.75026 0.00038 0.00000 0.00393 0.00393 1.75419 A9 1.67815 0.00039 0.00000 0.00503 0.00502 1.68317 A10 2.08053 -0.00038 0.00000 -0.00348 -0.00348 2.07705 A11 2.07388 0.00009 0.00000 0.00112 0.00111 2.07499 A12 1.77734 0.00016 0.00000 0.00087 0.00088 1.77821 A13 1.98766 -0.00005 0.00000 -0.00113 -0.00114 1.98652 A14 1.75156 0.00027 0.00000 0.00291 0.00291 1.75447 A15 1.68023 0.00020 0.00000 0.00271 0.00270 1.68294 A16 2.06238 0.00016 0.00000 0.00035 0.00035 2.06273 A17 2.06270 0.00018 0.00000 0.00021 0.00020 2.06290 A18 2.10431 -0.00039 0.00000 -0.00157 -0.00157 2.10273 A19 1.77727 0.00018 0.00000 0.00093 0.00093 1.77820 A20 1.75154 0.00027 0.00000 0.00291 0.00291 1.75445 A21 1.68035 0.00019 0.00000 0.00264 0.00264 1.68299 A22 2.08056 -0.00039 0.00000 -0.00350 -0.00350 2.07706 A23 2.07385 0.00009 0.00000 0.00112 0.00111 2.07496 A24 1.98764 -0.00005 0.00000 -0.00110 -0.00111 1.98653 A25 1.77769 0.00007 0.00000 0.00116 0.00116 1.77885 A26 1.75017 0.00038 0.00000 0.00397 0.00398 1.75414 A27 1.67826 0.00039 0.00000 0.00496 0.00496 1.68322 A28 2.08108 -0.00040 0.00000 -0.00393 -0.00394 2.07714 A29 2.07461 0.00002 0.00000 0.00008 0.00007 2.07468 A30 1.98798 -0.00007 0.00000 -0.00157 -0.00160 1.98639 D1 0.30931 0.00042 0.00000 0.00561 0.00561 0.31492 D2 2.87505 -0.00045 0.00000 -0.00497 -0.00496 2.87009 D3 -1.59416 0.00007 0.00000 0.00174 0.00174 -1.59242 D4 3.09838 0.00028 0.00000 0.00235 0.00235 3.10073 D5 -0.61907 -0.00058 0.00000 -0.00823 -0.00823 -0.62729 D6 1.19491 -0.00006 0.00000 -0.00152 -0.00152 1.19339 D7 -0.30943 -0.00037 0.00000 -0.00503 -0.00502 -0.31446 D8 -2.87218 0.00028 0.00000 0.00183 0.00182 -2.87035 D9 1.59509 -0.00009 0.00000 -0.00235 -0.00235 1.59274 D10 -3.09864 -0.00022 0.00000 -0.00165 -0.00165 -3.10029 D11 0.62180 0.00043 0.00000 0.00520 0.00520 0.62700 D12 -1.19412 0.00006 0.00000 0.00103 0.00103 -1.19309 D13 -0.95901 -0.00031 0.00000 -0.00020 -0.00021 -0.95922 D14 -3.10651 -0.00005 0.00000 0.00217 0.00217 -3.10434 D15 1.15723 -0.00015 0.00000 0.00172 0.00172 1.15895 D16 -3.10660 -0.00005 0.00000 0.00223 0.00223 -3.10437 D17 1.02909 0.00021 0.00000 0.00460 0.00461 1.03370 D18 -0.99035 0.00011 0.00000 0.00415 0.00415 -0.98620 D19 1.15722 -0.00015 0.00000 0.00172 0.00172 1.15894 D20 -0.99028 0.00011 0.00000 0.00409 0.00409 -0.98619 D21 -3.00972 0.00001 0.00000 0.00364 0.00364 -3.00608 D22 0.95768 0.00033 0.00000 0.00152 0.00153 0.95920 D23 3.10497 0.00008 0.00000 -0.00085 -0.00086 3.10411 D24 -1.15831 0.00013 0.00000 -0.00071 -0.00071 -1.15902 D25 3.10497 0.00008 0.00000 -0.00085 -0.00085 3.10411 D26 -1.03093 -0.00018 0.00000 -0.00323 -0.00323 -1.03416 D27 0.98899 -0.00012 0.00000 -0.00309 -0.00309 0.98590 D28 -1.15831 0.00013 0.00000 -0.00072 -0.00072 -1.15904 D29 0.98898 -0.00013 0.00000 -0.00310 -0.00310 0.98587 D30 3.00889 -0.00007 0.00000 -0.00296 -0.00296 3.00593 D31 1.40712 0.00006 0.00000 0.00121 0.00121 1.40832 D32 1.59473 -0.00008 0.00000 -0.00208 -0.00209 1.59265 D33 -0.30973 -0.00036 0.00000 -0.00479 -0.00479 -0.31452 D34 -2.87245 0.00029 0.00000 0.00204 0.00204 -2.87041 D35 -1.19422 0.00006 0.00000 0.00106 0.00106 -1.19315 D36 -3.09868 -0.00023 0.00000 -0.00165 -0.00164 -3.10032 D37 0.62179 0.00042 0.00000 0.00519 0.00519 0.62698 D38 -1.59390 0.00007 0.00000 0.00157 0.00157 -1.59232 D39 0.30939 0.00042 0.00000 0.00555 0.00555 0.31494 D40 2.87524 -0.00044 0.00000 -0.00510 -0.00510 2.87014 D41 1.19499 -0.00007 0.00000 -0.00155 -0.00154 1.19345 D42 3.09828 0.00029 0.00000 0.00244 0.00243 3.10071 D43 -0.61906 -0.00058 0.00000 -0.00822 -0.00822 -0.62727 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.018821 0.001800 NO RMS Displacement 0.005841 0.001200 NO Predicted change in Energy=-5.881147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407489 -0.001108 -0.309582 2 1 0 1.776634 -0.001387 -1.320204 3 6 0 0.982219 -1.206496 0.234079 4 1 0 1.293443 -2.126374 -0.228929 5 1 0 0.852724 -1.278624 1.298048 6 6 0 0.984851 1.205109 0.234224 7 1 0 1.297794 2.124316 -0.228981 8 1 0 0.855158 1.277626 1.298162 9 6 0 -1.407396 0.001010 0.309619 10 1 0 -1.776448 0.001406 1.320280 11 6 0 -0.982998 1.206540 -0.234319 12 1 0 -1.294565 2.126259 0.228795 13 1 0 -0.853250 1.278732 -1.298273 14 6 0 -0.983953 -1.205060 -0.233965 15 1 0 -1.296497 -2.124433 0.229150 16 1 0 -0.854615 -1.277473 -1.297936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.389023 2.121128 0.000000 4 H 2.129851 2.437196 1.075831 0.000000 5 H 2.127037 3.056172 1.074244 1.801269 0.000000 6 C 1.388995 2.121037 2.411606 3.377649 2.705200 7 H 2.129778 2.436938 3.377620 4.250692 3.756315 8 H 2.127221 3.056278 2.705416 3.756503 2.556251 9 C 2.882186 3.576923 2.678439 3.479989 2.778957 10 H 3.576858 4.426800 3.201422 4.043727 2.924298 11 C 2.679274 3.202156 3.147097 4.036152 3.448778 12 H 3.480896 4.044569 4.036214 4.999217 4.165018 13 H 2.779647 2.924974 3.448682 4.164916 4.023841 14 C 2.678472 3.201497 2.021113 2.456699 2.392876 15 H 3.479983 4.043755 2.456660 2.630138 2.545011 16 H 2.779041 2.924442 2.392920 2.545105 3.107111 6 7 8 9 10 6 C 0.000000 7 H 1.075841 0.000000 8 H 1.074264 1.801382 0.000000 9 C 2.679251 3.480886 2.779589 0.000000 10 H 3.202060 4.044492 2.924821 1.075935 0.000000 11 C 2.022860 2.458526 2.394237 1.388987 2.121012 12 H 2.458512 2.632468 2.546572 2.129776 2.436914 13 H 2.394281 2.546642 3.108076 2.127197 3.056252 14 C 3.147110 4.036228 3.448691 1.389026 2.121153 15 H 4.036139 4.999209 4.164902 2.129855 2.437234 16 H 3.448820 4.165056 4.023876 2.127044 3.056201 11 12 13 14 15 11 C 0.000000 12 H 1.075840 0.000000 13 H 1.074265 1.801388 0.000000 14 C 2.411601 3.377619 2.705376 0.000000 15 H 3.377642 4.250692 3.756464 1.075828 0.000000 16 H 2.705196 3.756308 2.556205 1.074246 1.801276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414169 0.000061 -0.277306 2 1 0 -1.806342 0.000026 -1.279217 3 6 0 -0.977457 1.205784 0.256452 4 1 0 -1.299870 2.125414 -0.199337 5 1 0 -0.823703 1.278053 1.317177 6 6 0 -0.978311 -1.205822 0.256718 7 1 0 -1.301095 -2.125278 -0.199182 8 1 0 -0.824254 -1.278199 1.317411 9 6 0 1.414148 0.000037 0.277323 10 1 0 1.806230 -0.000045 1.279275 11 6 0 0.978302 -1.205827 -0.256731 12 1 0 1.301060 -2.125297 0.199157 13 1 0 0.824295 -1.278159 -1.317436 14 6 0 0.977490 1.205774 -0.256459 15 1 0 1.299873 2.125395 0.199360 16 1 0 0.823788 1.278046 -1.317194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932206 4.0272862 2.4696982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7198184404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000743 -0.000206 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319680 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393628 0.000253674 -0.000312363 2 1 -0.000036541 -0.000003695 0.000039614 3 6 -0.000258803 -0.000356267 0.000201984 4 1 0.000103483 -0.000105226 -0.000017962 5 1 -0.000056264 0.000009250 0.000007662 6 6 0.000074046 0.000118966 0.000107733 7 1 0.000043403 0.000108270 -0.000021714 8 1 -0.000119077 -0.000024444 -0.000034592 9 6 0.000390802 0.000249501 0.000316134 10 1 0.000035406 -0.000009465 -0.000043296 11 6 -0.000072839 0.000120566 -0.000114840 12 1 -0.000042912 0.000108838 0.000021879 13 1 0.000121633 -0.000021571 0.000035014 14 6 0.000260351 -0.000351585 -0.000197344 15 1 -0.000106006 -0.000106493 0.000017444 16 1 0.000056946 0.000009681 -0.000005354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393628 RMS 0.000163274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413936 RMS 0.000104446 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04966 0.00807 0.01371 0.01978 0.02382 Eigenvalues --- 0.02423 0.03551 0.04529 0.05932 0.06051 Eigenvalues --- 0.06231 0.06269 0.07043 0.07113 0.07324 Eigenvalues --- 0.07615 0.07998 0.08001 0.08354 0.08466 Eigenvalues --- 0.09244 0.10429 0.11513 0.11743 0.14887 Eigenvalues --- 0.15221 0.16684 0.21961 0.35255 0.36486 Eigenvalues --- 0.36529 0.36706 0.36709 0.36713 0.36719 Eigenvalues --- 0.36865 0.36880 0.36894 0.44434 0.47834 Eigenvalues --- 0.48842 0.48995 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.63526 -0.60001 -0.11145 -0.11102 0.11072 A6 R12 R2 R11 R3 1 0.11050 0.09124 0.09087 -0.08921 -0.08878 RFO step: Lambda0=2.877557365D-07 Lambda=-5.83881690D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108766 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R2 2.62487 0.00041 0.00000 0.00057 0.00057 2.62544 R3 2.62482 0.00013 0.00000 0.00055 0.00055 2.62537 R4 2.03303 0.00013 0.00000 0.00033 0.00033 2.03335 R5 2.03003 0.00001 0.00000 0.00004 0.00004 2.03007 R6 3.81935 -0.00035 0.00000 -0.00100 -0.00100 3.81835 R7 2.03304 0.00011 0.00000 0.00030 0.00030 2.03334 R8 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R9 3.82265 -0.00028 0.00000 -0.00433 -0.00433 3.81832 R10 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R11 2.62481 0.00014 0.00000 0.00057 0.00057 2.62537 R12 2.62488 0.00041 0.00000 0.00056 0.00056 2.62544 R13 2.03304 0.00011 0.00000 0.00030 0.00030 2.03334 R14 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R15 2.03302 0.00013 0.00000 0.00033 0.00033 2.03335 R16 2.03003 0.00001 0.00000 0.00003 0.00003 2.03006 A1 2.06288 -0.00006 0.00000 -0.00029 -0.00029 2.06258 A2 2.06277 -0.00004 0.00000 -0.00021 -0.00021 2.06256 A3 2.10274 0.00014 0.00000 0.00091 0.00091 2.10365 A4 2.07714 0.00005 0.00000 -0.00014 -0.00014 2.07700 A5 2.07468 -0.00003 0.00000 0.00030 0.00030 2.07498 A6 1.77888 -0.00010 0.00000 -0.00124 -0.00123 1.77765 A7 1.98637 -0.00001 0.00000 -0.00002 -0.00002 1.98635 A8 1.75419 0.00003 0.00000 0.00090 0.00090 1.75509 A9 1.68317 0.00005 0.00000 0.00015 0.00015 1.68333 A10 2.07705 0.00006 0.00000 0.00006 0.00006 2.07711 A11 2.07499 -0.00001 0.00000 0.00010 0.00010 2.07509 A12 1.77821 -0.00007 0.00000 -0.00063 -0.00063 1.77758 A13 1.98652 0.00000 0.00000 -0.00007 -0.00007 1.98645 A14 1.75447 0.00001 0.00000 0.00038 0.00038 1.75485 A15 1.68294 -0.00002 0.00000 0.00012 0.00012 1.68305 A16 2.06273 -0.00004 0.00000 -0.00017 -0.00017 2.06256 A17 2.06290 -0.00006 0.00000 -0.00033 -0.00033 2.06258 A18 2.10273 0.00014 0.00000 0.00092 0.00091 2.10365 A19 1.77820 -0.00007 0.00000 -0.00063 -0.00063 1.77757 A20 1.75445 0.00001 0.00000 0.00038 0.00038 1.75484 A21 1.68299 -0.00002 0.00000 0.00009 0.00009 1.68307 A22 2.07706 0.00006 0.00000 0.00005 0.00005 2.07711 A23 2.07496 -0.00001 0.00000 0.00013 0.00013 2.07509 A24 1.98653 0.00000 0.00000 -0.00008 -0.00008 1.98646 A25 1.77885 -0.00010 0.00000 -0.00121 -0.00121 1.77764 A26 1.75414 0.00003 0.00000 0.00092 0.00092 1.75507 A27 1.68322 0.00005 0.00000 0.00013 0.00013 1.68335 A28 2.07714 0.00005 0.00000 -0.00014 -0.00014 2.07701 A29 2.07468 -0.00003 0.00000 0.00029 0.00029 2.07497 A30 1.98639 -0.00001 0.00000 -0.00003 -0.00003 1.98636 D1 0.31492 0.00000 0.00000 0.00018 0.00018 0.31510 D2 2.87009 0.00002 0.00000 0.00044 0.00044 2.87052 D3 -1.59242 0.00001 0.00000 -0.00004 -0.00004 -1.59246 D4 3.10073 0.00012 0.00000 0.00141 0.00141 3.10213 D5 -0.62729 0.00014 0.00000 0.00167 0.00167 -0.62562 D6 1.19339 0.00013 0.00000 0.00119 0.00119 1.19458 D7 -0.31446 0.00004 0.00000 -0.00051 -0.00051 -0.31497 D8 -2.87035 -0.00005 0.00000 -0.00066 -0.00066 -2.87101 D9 1.59274 0.00003 0.00000 -0.00044 -0.00044 1.59230 D10 -3.10029 -0.00008 0.00000 -0.00172 -0.00172 -3.10201 D11 0.62700 -0.00016 0.00000 -0.00187 -0.00187 0.62513 D12 -1.19309 -0.00009 0.00000 -0.00165 -0.00165 -1.19474 D13 -0.95922 0.00008 0.00000 0.00045 0.00045 -0.95876 D14 -3.10434 0.00005 0.00000 0.00069 0.00069 -3.10365 D15 1.15895 0.00004 0.00000 0.00049 0.00049 1.15944 D16 -3.10437 0.00005 0.00000 0.00071 0.00071 -3.10365 D17 1.03370 0.00002 0.00000 0.00095 0.00095 1.03465 D18 -0.98620 0.00001 0.00000 0.00075 0.00075 -0.98545 D19 1.15894 0.00004 0.00000 0.00050 0.00050 1.15944 D20 -0.98619 0.00001 0.00000 0.00074 0.00074 -0.98545 D21 -3.00608 0.00000 0.00000 0.00053 0.00053 -3.00555 D22 0.95920 -0.00008 0.00000 -0.00005 -0.00005 0.95915 D23 3.10411 -0.00003 0.00000 -0.00008 -0.00008 3.10404 D24 -1.15902 -0.00004 0.00000 -0.00005 -0.00005 -1.15907 D25 3.10411 -0.00003 0.00000 -0.00007 -0.00007 3.10404 D26 -1.03416 0.00001 0.00000 -0.00010 -0.00010 -1.03426 D27 0.98590 0.00000 0.00000 -0.00007 -0.00007 0.98582 D28 -1.15904 -0.00004 0.00000 -0.00003 -0.00003 -1.15907 D29 0.98587 0.00000 0.00000 -0.00006 -0.00006 0.98582 D30 3.00593 0.00000 0.00000 -0.00003 -0.00003 3.00590 D31 1.40832 0.00001 0.00000 -0.00005 -0.00005 1.40827 D32 1.59265 0.00003 0.00000 -0.00039 -0.00039 1.59226 D33 -0.31452 0.00004 0.00000 -0.00046 -0.00046 -0.31498 D34 -2.87041 -0.00005 0.00000 -0.00063 -0.00063 -2.87103 D35 -1.19315 -0.00009 0.00000 -0.00161 -0.00161 -1.19477 D36 -3.10032 -0.00008 0.00000 -0.00169 -0.00169 -3.10201 D37 0.62698 -0.00016 0.00000 -0.00185 -0.00185 0.62513 D38 -1.59232 0.00001 0.00000 -0.00010 -0.00010 -1.59242 D39 0.31494 0.00000 0.00000 0.00017 0.00017 0.31511 D40 2.87014 0.00002 0.00000 0.00040 0.00040 2.87054 D41 1.19345 0.00013 0.00000 0.00116 0.00116 1.19460 D42 3.10071 0.00012 0.00000 0.00142 0.00142 3.10213 D43 -0.62727 0.00014 0.00000 0.00166 0.00166 -0.62562 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.003977 0.001800 NO RMS Displacement 0.001088 0.001200 YES Predicted change in Energy=-2.776753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405750 -0.001010 -0.309699 2 1 0 1.774530 -0.001233 -1.320387 3 6 0 0.981910 -1.207113 0.234267 4 1 0 1.294303 -2.126735 -0.228862 5 1 0 0.852319 -1.279524 1.298225 6 6 0 0.983651 1.205635 0.234318 7 1 0 1.297207 2.124887 -0.228750 8 1 0 0.853692 1.278156 1.298205 9 6 0 -1.405669 0.001106 0.309725 10 1 0 -1.774408 0.001521 1.320428 11 6 0 -0.981795 1.207072 -0.234420 12 1 0 -1.293973 2.126834 0.228564 13 1 0 -0.851750 1.279291 -1.298319 14 6 0 -0.983633 -1.205676 -0.234133 15 1 0 -1.297371 -2.124791 0.229090 16 1 0 -0.854173 -1.278375 -1.298087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389325 2.121165 0.000000 4 H 2.130179 2.437171 1.076003 0.000000 5 H 2.127511 3.056408 1.074265 1.801419 0.000000 6 C 1.389286 2.121114 2.412749 3.378717 2.706505 7 H 2.130205 2.437190 3.378760 4.251623 3.757605 8 H 2.127531 3.056436 2.706467 3.757573 2.557681 9 C 2.878848 3.573644 2.676942 3.479602 2.777706 10 H 3.573615 4.423671 3.199661 4.043112 2.922544 11 C 2.676845 3.199476 3.147077 4.036696 3.449077 12 H 3.479361 4.042725 4.036691 5.000125 4.165816 13 H 2.777202 2.921913 3.448671 4.165368 4.024106 14 C 2.676954 3.199702 2.020584 2.457105 2.392550 15 H 3.479598 4.043136 2.457088 2.631824 2.545327 16 H 2.777738 2.922613 2.392570 2.545369 3.106920 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074246 1.801458 0.000000 9 C 2.676831 3.479359 2.777167 0.000000 10 H 3.199440 4.042704 2.921848 1.075867 0.000000 11 C 2.020568 2.456882 2.392280 1.389286 2.121117 12 H 2.456870 2.631227 2.544966 2.130207 2.437199 13 H 2.392300 2.545001 3.106521 2.127531 3.056440 14 C 3.147074 4.036696 3.448658 1.389323 2.121158 15 H 4.036686 5.000122 4.165348 2.130181 2.437168 16 H 3.449082 4.165827 4.024101 2.127505 3.056401 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074248 1.801461 0.000000 14 C 2.412748 3.378760 2.706463 0.000000 15 H 3.378719 4.251626 3.757570 1.076002 0.000000 16 H 2.706496 3.757597 2.557667 1.074264 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412423 -0.000057 -0.277512 2 1 0 -1.804197 -0.000160 -1.279511 3 6 0 -0.977172 1.206390 0.256589 4 1 0 -1.300754 2.125755 -0.199311 5 1 0 -0.823361 1.278952 1.317307 6 6 0 -0.977100 -1.206358 0.256758 7 1 0 -1.300464 -2.125868 -0.198995 8 1 0 -0.822814 -1.278729 1.317401 9 6 0 1.412414 -0.000034 0.277519 10 1 0 1.804148 -0.000123 1.279534 11 6 0 0.977125 -1.206344 -0.256761 12 1 0 1.300489 -2.125849 0.199000 13 1 0 0.822862 -1.278713 -1.317409 14 6 0 0.977158 1.206404 -0.256595 15 1 0 1.300707 2.125777 0.199310 16 1 0 0.823370 1.278953 -1.317315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895362 4.0337810 2.4712303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7474137409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000022 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322281 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015666 0.000011037 -0.000031692 2 1 -0.000006744 -0.000001150 0.000001489 3 6 -0.000033702 0.000045487 0.000005321 4 1 0.000017392 0.000013967 0.000000650 5 1 -0.000022093 0.000029224 -0.000015037 6 6 -0.000016372 -0.000054211 0.000000440 7 1 0.000031731 -0.000016059 0.000005794 8 1 0.000004613 -0.000027979 -0.000003669 9 6 -0.000016857 0.000011349 0.000032393 10 1 0.000005951 -0.000000069 -0.000001896 11 6 0.000016896 -0.000055964 -0.000000568 12 1 -0.000032312 -0.000015833 -0.000005810 13 1 -0.000004066 -0.000027836 0.000004739 14 6 0.000035042 0.000045620 -0.000005766 15 1 -0.000018371 0.000013988 -0.000000721 16 1 0.000023225 0.000028429 0.000014334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055964 RMS 0.000022608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080189 RMS 0.000022437 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04805 0.00779 0.01388 0.02026 0.02388 Eigenvalues --- 0.02445 0.03550 0.04532 0.05198 0.05947 Eigenvalues --- 0.06060 0.06233 0.07048 0.07116 0.07297 Eigenvalues --- 0.07632 0.07992 0.07995 0.08353 0.08557 Eigenvalues --- 0.09240 0.10266 0.11506 0.11728 0.14894 Eigenvalues --- 0.16109 0.16687 0.21959 0.35258 0.36485 Eigenvalues --- 0.36528 0.36706 0.36709 0.36713 0.36749 Eigenvalues --- 0.36868 0.36881 0.36893 0.44423 0.47869 Eigenvalues --- 0.48890 0.49620 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.63389 -0.59371 -0.11481 -0.11416 0.10687 A6 R12 R2 D1 D39 1 0.10675 0.09573 0.09544 0.08651 0.08627 RFO step: Lambda0=1.284889441D-08 Lambda=-4.06854206D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039571 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R2 2.62544 -0.00007 0.00000 -0.00017 -0.00017 2.62527 R3 2.62537 -0.00008 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R6 3.81835 -0.00004 0.00000 -0.00026 -0.00026 3.81809 R7 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R9 3.81832 0.00002 0.00000 -0.00046 -0.00046 3.81786 R10 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R11 2.62537 -0.00008 0.00000 -0.00016 -0.00016 2.62522 R12 2.62544 -0.00007 0.00000 -0.00017 -0.00017 2.62528 R13 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R14 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03003 A1 2.06258 0.00001 0.00000 0.00025 0.00025 2.06284 A2 2.06256 0.00002 0.00000 0.00028 0.00028 2.06284 A3 2.10365 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A4 2.07700 -0.00003 0.00000 -0.00013 -0.00013 2.07688 A5 2.07498 0.00001 0.00000 -0.00006 -0.00006 2.07492 A6 1.77765 0.00002 0.00000 -0.00001 -0.00001 1.77763 A7 1.98635 0.00001 0.00000 0.00018 0.00018 1.98654 A8 1.75509 0.00001 0.00000 0.00024 0.00024 1.75533 A9 1.68333 -0.00002 0.00000 -0.00020 -0.00020 1.68312 A10 2.07711 -0.00003 0.00000 -0.00012 -0.00012 2.07698 A11 2.07509 0.00000 0.00000 -0.00023 -0.00023 2.07486 A12 1.77758 0.00001 0.00000 -0.00001 -0.00001 1.77757 A13 1.98645 0.00001 0.00000 0.00010 0.00010 1.98655 A14 1.75485 0.00003 0.00000 0.00039 0.00039 1.75524 A15 1.68305 -0.00001 0.00000 0.00010 0.00010 1.68315 A16 2.06256 0.00002 0.00000 0.00027 0.00027 2.06284 A17 2.06258 0.00002 0.00000 0.00026 0.00026 2.06284 A18 2.10365 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A19 1.77757 0.00001 0.00000 0.00000 0.00000 1.77757 A20 1.75484 0.00003 0.00000 0.00039 0.00039 1.75523 A21 1.68307 -0.00001 0.00000 0.00009 0.00009 1.68316 A22 2.07711 -0.00003 0.00000 -0.00012 -0.00012 2.07699 A23 2.07509 0.00000 0.00000 -0.00023 -0.00023 2.07486 A24 1.98646 0.00001 0.00000 0.00009 0.00009 1.98655 A25 1.77764 0.00002 0.00000 -0.00001 -0.00001 1.77763 A26 1.75507 0.00001 0.00000 0.00025 0.00025 1.75532 A27 1.68335 -0.00002 0.00000 -0.00022 -0.00022 1.68313 A28 2.07701 -0.00003 0.00000 -0.00013 -0.00013 2.07688 A29 2.07497 0.00001 0.00000 -0.00006 -0.00006 2.07492 A30 1.98636 0.00001 0.00000 0.00018 0.00018 1.98654 D1 0.31510 0.00001 0.00000 0.00032 0.00032 0.31542 D2 2.87052 0.00001 0.00000 0.00037 0.00037 2.87089 D3 -1.59246 0.00000 0.00000 0.00009 0.00009 -1.59237 D4 3.10213 0.00001 0.00000 0.00045 0.00045 3.10258 D5 -0.62562 0.00001 0.00000 0.00049 0.00049 -0.62513 D6 1.19458 0.00000 0.00000 0.00022 0.00022 1.19479 D7 -0.31497 -0.00002 0.00000 -0.00060 -0.00060 -0.31556 D8 -2.87101 0.00001 0.00000 -0.00015 -0.00015 -2.87116 D9 1.59230 0.00001 0.00000 -0.00018 -0.00018 1.59212 D10 -3.10201 -0.00001 0.00000 -0.00072 -0.00072 -3.10273 D11 0.62513 0.00001 0.00000 -0.00027 -0.00027 0.62486 D12 -1.19474 0.00001 0.00000 -0.00030 -0.00030 -1.19505 D13 -0.95876 -0.00003 0.00000 -0.00049 -0.00049 -0.95926 D14 -3.10365 -0.00001 0.00000 -0.00045 -0.00045 -3.10410 D15 1.15944 -0.00002 0.00000 -0.00063 -0.00063 1.15881 D16 -3.10365 -0.00001 0.00000 -0.00044 -0.00044 -3.10410 D17 1.03465 0.00001 0.00000 -0.00039 -0.00039 1.03425 D18 -0.98545 0.00000 0.00000 -0.00058 -0.00058 -0.98603 D19 1.15944 -0.00002 0.00000 -0.00063 -0.00063 1.15881 D20 -0.98545 -0.00001 0.00000 -0.00058 -0.00058 -0.98603 D21 -3.00555 -0.00002 0.00000 -0.00076 -0.00076 -3.00631 D22 0.95915 0.00003 0.00000 0.00065 0.00065 0.95980 D23 3.10404 0.00001 0.00000 0.00066 0.00066 3.10469 D24 -1.15907 0.00003 0.00000 0.00086 0.00086 -1.15821 D25 3.10404 0.00001 0.00000 0.00065 0.00065 3.10470 D26 -1.03426 -0.00001 0.00000 0.00067 0.00067 -1.03359 D27 0.98582 0.00001 0.00000 0.00087 0.00087 0.98669 D28 -1.15907 0.00003 0.00000 0.00086 0.00086 -1.15821 D29 0.98582 0.00001 0.00000 0.00087 0.00087 0.98669 D30 3.00590 0.00002 0.00000 0.00108 0.00108 3.00698 D31 1.40827 0.00000 0.00000 -0.00002 -0.00002 1.40825 D32 1.59226 0.00001 0.00000 -0.00015 -0.00015 1.59211 D33 -0.31498 -0.00002 0.00000 -0.00058 -0.00058 -0.31556 D34 -2.87103 0.00001 0.00000 -0.00013 -0.00013 -2.87116 D35 -1.19477 0.00001 0.00000 -0.00028 -0.00028 -1.19505 D36 -3.10201 -0.00002 0.00000 -0.00071 -0.00071 -3.10272 D37 0.62513 0.00001 0.00000 -0.00026 -0.00026 0.62486 D38 -1.59242 0.00000 0.00000 0.00006 0.00006 -1.59236 D39 0.31511 0.00001 0.00000 0.00031 0.00031 0.31542 D40 2.87054 0.00001 0.00000 0.00035 0.00035 2.87089 D41 1.19460 0.00000 0.00000 0.00020 0.00020 1.19480 D42 3.10213 0.00001 0.00000 0.00045 0.00045 3.10258 D43 -0.62562 0.00001 0.00000 0.00048 0.00048 -0.62513 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.970024D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1774 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1759 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5301 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0034 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8877 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8517 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8097 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5591 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4474 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0095 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8942 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8479 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8154 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5455 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4318 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1761 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1769 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5302 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8471 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5448 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4331 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0097 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.894 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8156 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8511 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.558 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4487 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0038 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8873 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.81 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0536 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4689 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2412 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7391 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8457 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4443 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0463 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4967 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.232 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.732 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8175 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4537 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9331 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.826 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.4307 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8262 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 59.2808 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.4624 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4309 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.462 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -172.2053 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9552 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8482 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4097 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8485 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -59.2585 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.4836 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.4097 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.4832 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 172.2253 -DE/DX = 0.0 ! ! D31 D(9,8,10,5) 80.6879 -DE/DX = 0.0 ! ! D32 D(10,9,11,6) 91.2298 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) -18.0472 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) -164.4981 -DE/DX = 0.0 ! ! D35 D(14,9,11,6) -68.455 -DE/DX = 0.0 ! ! D36 D(14,9,11,12) -177.732 -DE/DX = 0.0 ! ! D37 D(14,9,11,13) 35.8171 -DE/DX = 0.0 ! ! D38 D(10,9,14,3) -91.2389 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) 18.0543 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) 164.4701 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) 68.4457 -DE/DX = 0.0 ! ! D42 D(11,9,14,15) 177.7389 -DE/DX = 0.0 ! ! D43 D(11,9,14,16) -35.8453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405750 -0.001010 -0.309699 2 1 0 1.774530 -0.001233 -1.320387 3 6 0 0.981910 -1.207113 0.234267 4 1 0 1.294303 -2.126735 -0.228862 5 1 0 0.852319 -1.279524 1.298225 6 6 0 0.983651 1.205635 0.234318 7 1 0 1.297207 2.124887 -0.228750 8 1 0 0.853692 1.278156 1.298205 9 6 0 -1.405669 0.001106 0.309725 10 1 0 -1.774408 0.001521 1.320428 11 6 0 -0.981795 1.207072 -0.234420 12 1 0 -1.293973 2.126834 0.228564 13 1 0 -0.851750 1.279291 -1.298319 14 6 0 -0.983633 -1.205676 -0.234133 15 1 0 -1.297371 -2.124791 0.229090 16 1 0 -0.854173 -1.278375 -1.298087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389325 2.121165 0.000000 4 H 2.130179 2.437171 1.076003 0.000000 5 H 2.127511 3.056408 1.074265 1.801419 0.000000 6 C 1.389286 2.121114 2.412749 3.378717 2.706505 7 H 2.130205 2.437190 3.378760 4.251623 3.757605 8 H 2.127531 3.056436 2.706467 3.757573 2.557681 9 C 2.878848 3.573644 2.676942 3.479602 2.777706 10 H 3.573615 4.423671 3.199661 4.043112 2.922544 11 C 2.676845 3.199476 3.147077 4.036696 3.449077 12 H 3.479361 4.042725 4.036691 5.000125 4.165816 13 H 2.777202 2.921913 3.448671 4.165368 4.024106 14 C 2.676954 3.199702 2.020584 2.457105 2.392550 15 H 3.479598 4.043136 2.457088 2.631824 2.545327 16 H 2.777738 2.922613 2.392570 2.545369 3.106920 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074246 1.801458 0.000000 9 C 2.676831 3.479359 2.777167 0.000000 10 H 3.199440 4.042704 2.921848 1.075867 0.000000 11 C 2.020568 2.456882 2.392280 1.389286 2.121117 12 H 2.456870 2.631227 2.544966 2.130207 2.437199 13 H 2.392300 2.545001 3.106521 2.127531 3.056440 14 C 3.147074 4.036696 3.448658 1.389323 2.121158 15 H 4.036686 5.000122 4.165348 2.130181 2.437168 16 H 3.449082 4.165827 4.024101 2.127505 3.056401 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074248 1.801461 0.000000 14 C 2.412748 3.378760 2.706463 0.000000 15 H 3.378719 4.251626 3.757570 1.076002 0.000000 16 H 2.706496 3.757597 2.557667 1.074264 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412423 -0.000057 -0.277512 2 1 0 -1.804197 -0.000160 -1.279511 3 6 0 -0.977172 1.206390 0.256589 4 1 0 -1.300754 2.125755 -0.199311 5 1 0 -0.823361 1.278952 1.317307 6 6 0 -0.977100 -1.206358 0.256758 7 1 0 -1.300464 -2.125868 -0.198995 8 1 0 -0.822814 -1.278729 1.317401 9 6 0 1.412414 -0.000034 0.277519 10 1 0 1.804148 -0.000123 1.279534 11 6 0 0.977125 -1.206344 -0.256761 12 1 0 1.300489 -2.125849 0.199000 13 1 0 0.822862 -1.278713 -1.317409 14 6 0 0.977158 1.206404 -0.256595 15 1 0 1.300707 2.125777 0.199310 16 1 0 0.823370 1.278953 -1.317315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895362 4.0337810 2.4712303 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33709 -0.28105 Alpha virt. eigenvalues -- 0.14417 0.20671 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33102 0.34110 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87995 0.88832 0.89378 Alpha virt. eigenvalues -- 0.93609 0.97941 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31538 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41959 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48817 1.61274 1.62748 1.67665 Alpha virt. eigenvalues -- 1.77723 1.95826 2.00059 2.28262 2.30778 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407695 0.438444 -0.044486 -0.049697 0.438515 2 H 0.407695 0.468787 -0.042398 -0.002381 0.002274 -0.042408 3 C 0.438444 -0.042398 5.372921 0.387625 0.397055 -0.112717 4 H -0.044486 -0.002381 0.387625 0.471805 -0.024092 0.003383 5 H -0.049697 0.002274 0.397055 -0.024092 0.474399 0.000557 6 C 0.438515 -0.042408 -0.112717 0.003383 0.000557 5.373069 7 H -0.044481 -0.002379 0.003382 -0.000062 -0.000042 0.387627 8 H -0.049687 0.002274 0.000560 -0.000042 0.001850 0.397062 9 C -0.052714 0.000010 -0.055782 0.001085 -0.006374 -0.055798 10 H 0.000010 0.000004 0.000220 -0.000016 0.000397 0.000218 11 C -0.055795 0.000218 -0.018451 0.000187 0.000460 0.093265 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006381 0.000398 0.000460 -0.000011 -0.000005 -0.020993 14 C -0.055780 0.000220 0.093412 -0.010552 -0.020981 -0.018451 15 H 0.001085 -0.000016 -0.010553 -0.000291 -0.000563 0.000187 16 H -0.006373 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044481 -0.049687 -0.052714 0.000010 -0.055795 0.001085 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000560 -0.055782 0.000220 -0.018451 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006374 0.000397 0.000460 -0.000011 6 C 0.387627 0.397062 -0.055798 0.000218 0.093265 -0.010557 7 H 0.471773 -0.024084 0.001085 -0.000016 -0.010557 -0.000292 8 H -0.024084 0.474363 -0.006382 0.000398 -0.020995 -0.000564 9 C 0.001085 -0.006382 5.303588 0.407694 0.438516 -0.044481 10 H -0.000016 0.000398 0.407694 0.468789 -0.042407 -0.002379 11 C -0.010557 -0.020995 0.438516 -0.042407 5.373067 0.387627 12 H -0.000292 -0.000564 -0.044481 -0.002379 0.387627 0.471772 13 H -0.000564 0.000959 -0.049687 0.002274 0.397062 -0.024084 14 C 0.000187 0.000460 0.438444 -0.042400 -0.112717 0.003382 15 H 0.000000 -0.000011 -0.044486 -0.002381 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000557 -0.000042 13 14 15 16 1 C -0.006381 -0.055780 0.001085 -0.006373 2 H 0.000398 0.000220 -0.000016 0.000397 3 C 0.000460 0.093412 -0.010553 -0.020979 4 H -0.000011 -0.010552 -0.000291 -0.000563 5 H -0.000005 -0.020981 -0.000563 0.000957 6 C -0.020993 -0.018451 0.000187 0.000460 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000959 0.000460 -0.000011 -0.000005 9 C -0.049687 0.438444 -0.044486 -0.049697 10 H 0.002274 -0.042400 -0.002381 0.002274 11 C 0.397062 -0.112717 0.003383 0.000557 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474362 0.000560 -0.000042 0.001850 14 C 0.000560 5.372923 0.387626 0.397055 15 H -0.000042 0.387626 0.471804 -0.024092 16 H 0.001850 0.397055 -0.024092 0.474397 Mulliken charges: 1 1 C -0.225024 2 H 0.207322 3 C -0.433387 4 H 0.218412 5 H 0.223816 6 C -0.433419 7 H 0.218434 8 H 0.223843 9 C -0.225022 10 H 0.207321 11 C -0.433419 12 H 0.218435 13 H 0.223843 14 C -0.433387 15 H 0.218414 16 H 0.223815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017701 3 C 0.008841 6 C 0.008858 9 C -0.017700 11 C 0.008859 14 C 0.008842 Electronic spatial extent (au): = 569.9538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6383 ZZ= -36.8765 XY= -0.0001 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4138 YY= 3.3260 ZZ= 2.0878 XY= -0.0001 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0029 XXZ= -0.0003 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6749 YYYY= -308.3144 ZZZZ= -86.4864 XXXY= -0.0005 XXXZ= 13.2315 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6489 ZZZY= 0.0001 XXYY= -111.5118 XXZZ= -73.4627 YYZZ= -68.8253 XXYZ= 0.0001 YYXZ= 4.0256 ZZXY= 0.0000 N-N= 2.317474137409D+02 E-N=-1.001834776749D+03 KE= 2.312257619024D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|ML4111|11-Mar-2014| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.405750095,-0.0010101104,-0.3096987955|H,1.774529758 2,-0.0012331098,-1.3203865786|C,0.9819101026,-1.207112868,0.2342671795 |H,1.2943025146,-2.1267348945,-0.2288619152|H,0.852318698,-1.279524365 7,1.2982252987|C,0.9836508991,1.2056354016,0.2343175177|H,1.297207466, 2.1248871132,-0.2287497892|H,0.8536917917,1.278155864,1.2982051553|C,- 1.4056687321,0.0011059261,0.3097253546|H,-1.7744078572,0.0015214463,1. 3204283228|C,-0.9817947693,1.2070716734,-0.2344196874|H,-1.2939729786, 2.1268337352,0.228563908|H,-0.8517504596,1.2792906297,-1.2983188414|C, -0.983632941,-1.2056759999,-0.2341334799|H,-1.2973708847,-2.1247913433 ,0.2290902716|H,-0.8541732927,-1.2783748979,-1.298087081||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.322e-009|RMSF=2.261e-005 |Dipole=-0.0000002,0.0001774,-0.0000005|Quadrupole=-4.0908705,2.472797 7,1.6180728,0.0048003,-1.3760842,0.000964|PG=C01 [X(C6H10)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 11:45:53 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.405750095,-0.0010101104,-0.3096987955 H,0,1.7745297582,-0.0012331098,-1.3203865786 C,0,0.9819101026,-1.207112868,0.2342671795 H,0,1.2943025146,-2.1267348945,-0.2288619152 H,0,0.852318698,-1.2795243657,1.2982252987 C,0,0.9836508991,1.2056354016,0.2343175177 H,0,1.297207466,2.1248871132,-0.2287497892 H,0,0.8536917917,1.278155864,1.2982051553 C,0,-1.4056687321,0.0011059261,0.3097253546 H,0,-1.7744078572,0.0015214463,1.3204283228 C,0,-0.9817947693,1.2070716734,-0.2344196874 H,0,-1.2939729786,2.1268337352,0.228563908 H,0,-0.8517504596,1.2792906297,-1.2983188414 C,0,-0.983632941,-1.2056759999,-0.2341334799 H,0,-1.2973708847,-2.1247913433,0.2290902716 H,0,-0.8541732927,-1.2783748979,-1.298087081 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1774 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1759 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5301 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0034 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8877 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8517 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8097 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5591 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4474 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0095 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8942 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8479 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8154 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5455 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4318 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1761 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1769 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5302 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8471 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5448 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4331 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0097 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.894 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8156 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8511 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.558 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4487 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0038 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8873 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.81 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0536 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4689 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2412 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7391 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8457 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4443 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0463 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4967 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.232 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.732 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8175 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4537 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9331 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.826 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.4307 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8262 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 59.2808 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.4624 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.4309 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.462 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -172.2053 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9552 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8482 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4097 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8485 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -59.2585 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.4836 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.4097 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.4832 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 172.2253 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,5) 80.6879 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,6) 91.2298 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) -18.0472 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) -164.4981 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,6) -68.455 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,12) -177.732 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,13) 35.8171 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,3) -91.2389 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 18.0543 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 164.4701 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) 68.4457 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,15) 177.7389 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,16) -35.8453 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 1.405750 -0.001010 -0.309699 2 1 0 1.774530 -0.001233 -1.320387 3 6 0 0.981910 -1.207113 0.234267 4 1 0 1.294303 -2.126735 -0.228862 5 1 0 0.852319 -1.279524 1.298225 6 6 0 0.983651 1.205635 0.234318 7 1 0 1.297207 2.124887 -0.228750 8 1 0 0.853692 1.278156 1.298205 9 6 0 -1.405669 0.001106 0.309725 10 1 0 -1.774408 0.001521 1.320428 11 6 0 -0.981795 1.207072 -0.234420 12 1 0 -1.293973 2.126834 0.228564 13 1 0 -0.851750 1.279291 -1.298319 14 6 0 -0.983633 -1.205676 -0.234133 15 1 0 -1.297371 -2.124791 0.229090 16 1 0 -0.854173 -1.278375 -1.298087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389325 2.121165 0.000000 4 H 2.130179 2.437171 1.076003 0.000000 5 H 2.127511 3.056408 1.074265 1.801419 0.000000 6 C 1.389286 2.121114 2.412749 3.378717 2.706505 7 H 2.130205 2.437190 3.378760 4.251623 3.757605 8 H 2.127531 3.056436 2.706467 3.757573 2.557681 9 C 2.878848 3.573644 2.676942 3.479602 2.777706 10 H 3.573615 4.423671 3.199661 4.043112 2.922544 11 C 2.676845 3.199476 3.147077 4.036696 3.449077 12 H 3.479361 4.042725 4.036691 5.000125 4.165816 13 H 2.777202 2.921913 3.448671 4.165368 4.024106 14 C 2.676954 3.199702 2.020584 2.457105 2.392550 15 H 3.479598 4.043136 2.457088 2.631824 2.545327 16 H 2.777738 2.922613 2.392570 2.545369 3.106920 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074246 1.801458 0.000000 9 C 2.676831 3.479359 2.777167 0.000000 10 H 3.199440 4.042704 2.921848 1.075867 0.000000 11 C 2.020568 2.456882 2.392280 1.389286 2.121117 12 H 2.456870 2.631227 2.544966 2.130207 2.437199 13 H 2.392300 2.545001 3.106521 2.127531 3.056440 14 C 3.147074 4.036696 3.448658 1.389323 2.121158 15 H 4.036686 5.000122 4.165348 2.130181 2.437168 16 H 3.449082 4.165827 4.024101 2.127505 3.056401 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074248 1.801461 0.000000 14 C 2.412748 3.378760 2.706463 0.000000 15 H 3.378719 4.251626 3.757570 1.076002 0.000000 16 H 2.706496 3.757597 2.557667 1.074264 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412423 -0.000057 -0.277512 2 1 0 -1.804197 -0.000160 -1.279511 3 6 0 -0.977172 1.206390 0.256589 4 1 0 -1.300754 2.125755 -0.199311 5 1 0 -0.823361 1.278952 1.317307 6 6 0 -0.977100 -1.206358 0.256758 7 1 0 -1.300464 -2.125868 -0.198995 8 1 0 -0.822814 -1.278729 1.317401 9 6 0 1.412414 -0.000034 0.277519 10 1 0 1.804148 -0.000123 1.279534 11 6 0 0.977125 -1.206344 -0.256761 12 1 0 1.300489 -2.125849 0.199000 13 1 0 0.822862 -1.278713 -1.317409 14 6 0 0.977158 1.206404 -0.256595 15 1 0 1.300707 2.125777 0.199310 16 1 0 0.823370 1.278953 -1.317315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895362 4.0337810 2.4712303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7474137409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozenb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322281 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.53D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.07D-11 1.92D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.27D-12 4.86D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-14 8.11D-08. InvSVY: IOpt=1 It= 1 EMax= 9.16D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33709 -0.28105 Alpha virt. eigenvalues -- 0.14417 0.20671 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33102 0.34110 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87995 0.88832 0.89378 Alpha virt. eigenvalues -- 0.93609 0.97941 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31538 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41959 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48817 1.61274 1.62748 1.67665 Alpha virt. eigenvalues -- 1.77723 1.95826 2.00059 2.28262 2.30778 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407695 0.438444 -0.044486 -0.049697 0.438515 2 H 0.407695 0.468787 -0.042398 -0.002381 0.002274 -0.042408 3 C 0.438444 -0.042398 5.372921 0.387625 0.397055 -0.112717 4 H -0.044486 -0.002381 0.387625 0.471805 -0.024092 0.003383 5 H -0.049697 0.002274 0.397055 -0.024092 0.474399 0.000557 6 C 0.438515 -0.042408 -0.112717 0.003383 0.000557 5.373069 7 H -0.044481 -0.002379 0.003382 -0.000062 -0.000042 0.387627 8 H -0.049687 0.002274 0.000560 -0.000042 0.001850 0.397062 9 C -0.052714 0.000010 -0.055782 0.001085 -0.006374 -0.055798 10 H 0.000010 0.000004 0.000220 -0.000016 0.000397 0.000218 11 C -0.055795 0.000218 -0.018451 0.000187 0.000460 0.093265 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006381 0.000398 0.000460 -0.000011 -0.000005 -0.020993 14 C -0.055780 0.000220 0.093412 -0.010552 -0.020981 -0.018451 15 H 0.001085 -0.000016 -0.010553 -0.000291 -0.000563 0.000187 16 H -0.006373 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044481 -0.049687 -0.052714 0.000010 -0.055795 0.001085 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000560 -0.055782 0.000220 -0.018451 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006374 0.000397 0.000460 -0.000011 6 C 0.387627 0.397062 -0.055798 0.000218 0.093265 -0.010557 7 H 0.471773 -0.024084 0.001085 -0.000016 -0.010557 -0.000292 8 H -0.024084 0.474363 -0.006382 0.000398 -0.020995 -0.000564 9 C 0.001085 -0.006382 5.303588 0.407694 0.438516 -0.044481 10 H -0.000016 0.000398 0.407694 0.468789 -0.042407 -0.002379 11 C -0.010557 -0.020995 0.438516 -0.042407 5.373067 0.387627 12 H -0.000292 -0.000564 -0.044481 -0.002379 0.387627 0.471772 13 H -0.000564 0.000959 -0.049687 0.002274 0.397062 -0.024084 14 C 0.000187 0.000460 0.438444 -0.042400 -0.112717 0.003382 15 H 0.000000 -0.000011 -0.044486 -0.002381 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000557 -0.000042 13 14 15 16 1 C -0.006381 -0.055780 0.001085 -0.006373 2 H 0.000398 0.000220 -0.000016 0.000397 3 C 0.000460 0.093412 -0.010553 -0.020979 4 H -0.000011 -0.010552 -0.000291 -0.000563 5 H -0.000005 -0.020981 -0.000563 0.000957 6 C -0.020993 -0.018451 0.000187 0.000460 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000959 0.000460 -0.000011 -0.000005 9 C -0.049687 0.438444 -0.044486 -0.049697 10 H 0.002274 -0.042400 -0.002381 0.002274 11 C 0.397062 -0.112717 0.003383 0.000557 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474362 0.000560 -0.000042 0.001850 14 C 0.000560 5.372923 0.387626 0.397055 15 H -0.000042 0.387626 0.471804 -0.024092 16 H 0.001850 0.397055 -0.024092 0.474397 Mulliken charges: 1 1 C -0.225024 2 H 0.207322 3 C -0.433387 4 H 0.218412 5 H 0.223816 6 C -0.433419 7 H 0.218434 8 H 0.223843 9 C -0.225022 10 H 0.207321 11 C -0.433419 12 H 0.218435 13 H 0.223843 14 C -0.433387 15 H 0.218414 16 H 0.223815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017701 3 C 0.008841 6 C 0.008858 9 C -0.017700 11 C 0.008859 14 C 0.008842 APT charges: 1 1 C -0.212465 2 H 0.027391 3 C 0.084292 4 H 0.017972 5 H -0.009735 6 C 0.084225 7 H 0.018020 8 H -0.009700 9 C -0.212466 10 H 0.027391 11 C 0.084225 12 H 0.018021 13 H -0.009699 14 C 0.084289 15 H 0.017973 16 H -0.009733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185074 3 C 0.092529 6 C 0.092544 9 C -0.185075 11 C 0.092547 14 C 0.092529 Electronic spatial extent (au): = 569.9538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6383 ZZ= -36.8765 XY= -0.0001 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4138 YY= 3.3260 ZZ= 2.0878 XY= -0.0001 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0029 XXZ= -0.0003 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6749 YYYY= -308.3144 ZZZZ= -86.4864 XXXY= -0.0005 XXXZ= 13.2315 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6489 ZZZY= 0.0001 XXYY= -111.5118 XXZZ= -73.4627 YYZZ= -68.8253 XXYZ= 0.0001 YYXZ= 4.0256 ZZXY= 0.0000 N-N= 2.317474137409D+02 E-N=-1.001834776736D+03 KE= 2.312257618973D+02 Exact polarizability: 64.157 0.000 70.956 5.797 0.000 49.768 Approx polarizability: 63.860 0.000 69.207 7.390 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8630 -0.0008 -0.0006 0.0004 1.1887 5.6516 Low frequencies --- 8.4643 209.6294 395.9687 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0437788 2.5530565 0.4530056 Diagonal vibrational hyperpolarizability: -0.0007185 0.0173153 -0.0003321 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8630 209.6294 395.9687 Red. masses -- 9.8844 2.2191 6.7701 Frc consts -- 3.8955 0.0575 0.6254 IR Inten -- 5.8386 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9456 Depolar (P) -- 0.1992 0.7151 0.3834 Depolar (U) -- 0.3323 0.8339 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2021 421.9271 496.9202 Red. masses -- 4.3767 1.9981 1.8040 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0004 6.3658 0.0000 Raman Activ -- 17.2275 0.0013 3.8873 Depolar (P) -- 0.7500 0.7500 0.5424 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9473 574.7286 876.2079 Red. masses -- 1.5775 2.6358 1.6032 Frc consts -- 0.2591 0.5130 0.7252 IR Inten -- 1.2940 0.0000 171.6456 Raman Activ -- 0.0000 36.1969 0.0007 Depolar (P) -- 0.7451 0.7495 0.7228 Depolar (U) -- 0.8539 0.8568 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.12 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6298 905.3591 909.6487 Red. masses -- 1.3916 1.1817 1.1447 Frc consts -- 0.6301 0.5707 0.5581 IR Inten -- 0.0123 30.1176 0.0001 Raman Activ -- 9.7561 0.0000 0.7357 Depolar (P) -- 0.7225 0.3413 0.7500 Depolar (U) -- 0.8389 0.5089 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.30 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.30 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1017 1087.1203 1097.1647 Red. masses -- 1.2973 1.9485 1.2744 Frc consts -- 0.7938 1.3567 0.9039 IR Inten -- 3.5072 0.0000 38.3784 Raman Activ -- 0.0000 36.3685 0.0000 Depolar (P) -- 0.3247 0.1277 0.7445 Depolar (U) -- 0.4902 0.2265 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3989 1135.2265 1137.2072 Red. masses -- 1.0525 1.7012 1.0261 Frc consts -- 0.7604 1.2917 0.7818 IR Inten -- 0.0004 4.3559 2.7746 Raman Activ -- 3.5528 0.0000 0.0000 Depolar (P) -- 0.7500 0.7389 0.0600 Depolar (U) -- 0.8571 0.8499 0.1132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9032 1221.8799 1247.3616 Red. masses -- 1.2568 1.1709 1.2330 Frc consts -- 1.0048 1.0299 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9775 12.5790 7.7177 Depolar (P) -- 0.6648 0.0865 0.7500 Depolar (U) -- 0.7986 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1105 1367.9322 1391.3836 Red. masses -- 1.3421 1.4600 1.8715 Frc consts -- 1.2696 1.6096 2.1347 IR Inten -- 6.2171 2.9454 0.0000 Raman Activ -- 0.0000 0.0000 23.8434 Depolar (P) -- 0.7099 0.7322 0.2109 Depolar (U) -- 0.8304 0.8454 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.0032 1414.2471 1575.2863 Red. masses -- 1.3657 1.9614 1.4005 Frc consts -- 1.6043 2.3114 2.0476 IR Inten -- 0.0000 1.1716 4.8993 Raman Activ -- 26.1166 0.0008 0.0000 Depolar (P) -- 0.7500 0.7500 0.1993 Depolar (U) -- 0.8571 0.8571 0.3324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9950 1677.7116 1679.4403 Red. masses -- 1.2441 1.4317 1.2230 Frc consts -- 1.8906 2.3743 2.0325 IR Inten -- 0.0000 0.1995 11.4818 Raman Activ -- 18.2936 0.0001 0.0000 Depolar (P) -- 0.7500 0.6149 0.7479 Depolar (U) -- 0.8571 0.7615 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7155 1731.9434 3299.0927 Red. masses -- 1.2185 2.5152 1.0605 Frc consts -- 2.0279 4.4452 6.8003 IR Inten -- 0.0000 0.0000 18.9183 Raman Activ -- 18.7727 3.3392 0.2404 Depolar (P) -- 0.7471 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.12 -0.34 0.18 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.28 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.10 0.30 0.15 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.23 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.10 -0.30 0.15 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.23 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.12 0.34 0.18 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.28 34 35 36 A A A Frequencies -- 3299.5986 3303.8823 3305.9662 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8070 IR Inten -- 0.0917 0.0115 42.1413 Raman Activ -- 48.3653 148.3459 0.0342 Depolar (P) -- 0.7500 0.2709 0.4160 Depolar (U) -- 0.8571 0.4263 0.5876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.10 -0.30 0.16 -0.10 0.30 -0.15 -0.11 0.30 -0.16 5 1 -0.05 -0.01 -0.30 0.04 0.01 0.23 0.05 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.12 -0.34 -0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.06 -0.01 0.34 0.04 -0.01 0.22 -0.06 0.02 -0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.12 0.34 -0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.06 0.01 0.34 -0.04 -0.01 -0.22 0.06 0.02 0.34 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.10 0.30 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.30 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7094 3319.3065 3372.3532 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0497 7.0337 7.4687 IR Inten -- 26.6160 0.0003 6.2376 Raman Activ -- 0.0003 320.7728 0.0175 Depolar (P) -- 0.4023 0.1408 0.5986 Depolar (U) -- 0.5737 0.2468 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9742 3378.3549 3382.8685 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4932 7.4883 7.4989 IR Inten -- 0.0007 0.0091 43.3050 Raman Activ -- 124.7928 93.3961 0.0181 Depolar (P) -- 0.6435 0.7500 0.7499 Depolar (U) -- 0.7831 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.09 -0.28 0.14 -0.10 0.28 -0.13 -0.09 0.26 -0.13 5 1 0.06 0.03 0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.05 0.03 0.37 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22954 447.40683 730.30068 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22026 0.19359 0.11860 Rotational constants (GHZ): 4.58954 4.03378 2.47123 1 imaginary frequencies ignored. Zero-point vibrational energy 400697.6 (Joules/Mol) 95.76903 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.71 603.14 607.06 714.96 (Kelvin) 759.60 826.91 1260.67 1261.27 1302.61 1308.78 1466.26 1564.12 1578.57 1593.30 1633.34 1636.19 1676.03 1758.01 1794.67 1823.09 1968.15 2001.89 2031.56 2034.78 2266.48 2310.67 2413.85 2416.34 2418.17 2491.88 4746.65 4747.38 4753.54 4756.54 4772.00 4775.74 4852.06 4860.15 4860.69 4867.19 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818035D-57 -57.087228 -131.448201 Total V=0 0.129381D+14 13.111871 30.191199 Vib (Bot) 0.218124D-69 -69.661297 -160.401065 Vib (Bot) 1 0.947605D+00 -0.023373 -0.053818 Vib (Bot) 2 0.451452D+00 -0.345389 -0.795287 Vib (Bot) 3 0.419121D+00 -0.377661 -0.869596 Vib (Bot) 4 0.415547D+00 -0.381380 -0.878160 Vib (Bot) 5 0.331646D+00 -0.479325 -1.103686 Vib (Bot) 6 0.303505D+00 -0.517834 -1.192358 Vib (Bot) 7 0.266536D+00 -0.574244 -1.322246 Vib (V=0) 0.344986D+01 0.537802 1.238335 Vib (V=0) 1 0.157143D+01 0.196294 0.451984 Vib (V=0) 2 0.117365D+01 0.069540 0.160121 Vib (V=0) 3 0.115243D+01 0.061614 0.141871 Vib (V=0) 4 0.115014D+01 0.060750 0.139882 Vib (V=0) 5 0.109999D+01 0.041389 0.095302 Vib (V=0) 6 0.108491D+01 0.035392 0.081493 Vib (V=0) 7 0.106661D+01 0.028004 0.064481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128313D+06 5.108272 11.762230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015667 0.000011036 -0.000031691 2 1 -0.000006744 -0.000001150 0.000001489 3 6 -0.000033703 0.000045487 0.000005321 4 1 0.000017393 0.000013967 0.000000650 5 1 -0.000022093 0.000029224 -0.000015038 6 6 -0.000016373 -0.000054210 0.000000440 7 1 0.000031731 -0.000016059 0.000005794 8 1 0.000004613 -0.000027979 -0.000003669 9 6 -0.000016857 0.000011348 0.000032392 10 1 0.000005951 -0.000000069 -0.000001897 11 6 0.000016897 -0.000055964 -0.000000568 12 1 -0.000032313 -0.000015833 -0.000005810 13 1 -0.000004066 -0.000027837 0.000004740 14 6 0.000035042 0.000045620 -0.000005766 15 1 -0.000018371 0.000013988 -0.000000721 16 1 0.000023225 0.000028429 0.000014334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055964 RMS 0.000022608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080188 RMS 0.000022437 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 --- -0.07442 0.00540 0.01085 0.01443 0.01653 Eigenvalues --- 0.02066 0.02885 0.03080 0.04485 0.04573 Eigenvalues --- 0.04986 0.05223 0.06156 0.06294 0.06409 Eigenvalues --- 0.06526 0.06668 0.06716 0.07148 0.08263 Eigenvalues --- 0.08343 0.08679 0.10282 0.11078 0.13081 Eigenvalues --- 0.15620 0.17243 0.18023 0.36646 0.37555 Eigenvalues --- 0.38858 0.38948 0.39105 0.39249 0.39257 Eigenvalues --- 0.39379 0.39710 0.39763 0.39820 0.47148 Eigenvalues --- 0.51231 0.54349 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R3 1 0.55200 -0.55145 -0.14740 -0.14740 0.14730 R11 D10 D42 D4 D36 1 0.14726 -0.11288 -0.11269 -0.11255 -0.11213 Angle between quadratic step and forces= 65.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044717 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62544 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R3 2.62537 -0.00008 0.00000 -0.00003 -0.00003 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R6 3.81835 -0.00004 0.00000 -0.00029 -0.00029 3.81806 R7 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 3.81832 0.00002 0.00000 -0.00026 -0.00026 3.81806 R10 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R11 2.62537 -0.00008 0.00000 -0.00003 -0.00003 2.62534 R12 2.62544 -0.00007 0.00000 -0.00010 -0.00010 2.62534 R13 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R14 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 A1 2.06258 0.00001 0.00000 0.00024 0.00024 2.06283 A2 2.06256 0.00002 0.00000 0.00027 0.00027 2.06283 A3 2.10365 -0.00004 0.00000 -0.00051 -0.00051 2.10314 A4 2.07700 -0.00003 0.00000 0.00007 0.00007 2.07708 A5 2.07498 0.00001 0.00000 -0.00024 -0.00024 2.07474 A6 1.77765 0.00002 0.00000 -0.00002 -0.00002 1.77762 A7 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A8 1.75509 0.00001 0.00000 0.00020 0.00020 1.75528 A9 1.68333 -0.00002 0.00000 -0.00017 -0.00017 1.68316 A10 2.07711 -0.00003 0.00000 -0.00003 -0.00003 2.07707 A11 2.07509 0.00000 0.00000 -0.00035 -0.00035 2.07474 A12 1.77758 0.00001 0.00000 0.00004 0.00004 1.77762 A13 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A14 1.75485 0.00003 0.00000 0.00043 0.00043 1.75528 A15 1.68305 -0.00001 0.00000 0.00011 0.00011 1.68316 A16 2.06256 0.00002 0.00000 0.00027 0.00027 2.06283 A17 2.06258 0.00002 0.00000 0.00025 0.00025 2.06283 A18 2.10365 -0.00004 0.00000 -0.00051 -0.00051 2.10314 A19 1.77757 0.00001 0.00000 0.00006 0.00006 1.77762 A20 1.75484 0.00003 0.00000 0.00045 0.00045 1.75528 A21 1.68307 -0.00001 0.00000 0.00009 0.00009 1.68316 A22 2.07711 -0.00003 0.00000 -0.00004 -0.00004 2.07707 A23 2.07509 0.00000 0.00000 -0.00035 -0.00035 2.07474 A24 1.98646 0.00001 0.00000 0.00006 0.00006 1.98651 A25 1.77764 0.00002 0.00000 -0.00001 -0.00001 1.77762 A26 1.75507 0.00001 0.00000 0.00022 0.00022 1.75528 A27 1.68335 -0.00002 0.00000 -0.00019 -0.00019 1.68316 A28 2.07701 -0.00003 0.00000 0.00007 0.00007 2.07708 A29 2.07497 0.00001 0.00000 -0.00023 -0.00023 2.07474 A30 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 D1 0.31510 0.00001 0.00000 0.00047 0.00047 0.31556 D2 2.87052 0.00001 0.00000 0.00051 0.00051 2.87104 D3 -1.59246 0.00000 0.00000 0.00021 0.00021 -1.59224 D4 3.10213 0.00001 0.00000 0.00055 0.00055 3.10268 D5 -0.62562 0.00001 0.00000 0.00059 0.00059 -0.62503 D6 1.19458 0.00000 0.00000 0.00030 0.00030 1.19487 D7 -0.31497 -0.00002 0.00000 -0.00060 -0.00060 -0.31556 D8 -2.87101 0.00001 0.00000 -0.00003 -0.00003 -2.87103 D9 1.59230 0.00001 0.00000 -0.00005 -0.00005 1.59224 D10 -3.10201 -0.00001 0.00000 -0.00067 -0.00067 -3.10268 D11 0.62513 0.00001 0.00000 -0.00010 -0.00010 0.62503 D12 -1.19474 0.00001 0.00000 -0.00013 -0.00013 -1.19487 D13 -0.95876 -0.00003 0.00000 -0.00074 -0.00074 -0.95950 D14 -3.10365 -0.00001 0.00000 -0.00089 -0.00089 -3.10454 D15 1.15944 -0.00002 0.00000 -0.00104 -0.00104 1.15839 D16 -3.10365 -0.00001 0.00000 -0.00088 -0.00088 -3.10454 D17 1.03465 0.00001 0.00000 -0.00103 -0.00103 1.03362 D18 -0.98545 0.00000 0.00000 -0.00119 -0.00119 -0.98664 D19 1.15944 -0.00002 0.00000 -0.00104 -0.00105 1.15839 D20 -0.98545 -0.00001 0.00000 -0.00119 -0.00119 -0.98664 D21 -3.00555 -0.00002 0.00000 -0.00135 -0.00135 -3.00690 D22 0.95915 0.00003 0.00000 0.00035 0.00035 0.95950 D23 3.10404 0.00001 0.00000 0.00050 0.00050 3.10453 D24 -1.15907 0.00003 0.00000 0.00067 0.00067 -1.15839 D25 3.10404 0.00001 0.00000 0.00049 0.00049 3.10453 D26 -1.03426 -0.00001 0.00000 0.00064 0.00064 -1.03362 D27 0.98582 0.00001 0.00000 0.00082 0.00082 0.98664 D28 -1.15907 0.00003 0.00000 0.00068 0.00068 -1.15839 D29 0.98582 0.00001 0.00000 0.00082 0.00082 0.98664 D30 3.00590 0.00002 0.00000 0.00100 0.00100 3.00690 D31 1.40827 0.00000 0.00000 0.00014 0.00014 1.40841 D32 1.59226 0.00001 0.00000 -0.00001 -0.00001 1.59224 D33 -0.31498 -0.00002 0.00000 -0.00058 -0.00058 -0.31556 D34 -2.87103 0.00001 0.00000 0.00000 0.00000 -2.87103 D35 -1.19477 0.00001 0.00000 -0.00011 -0.00011 -1.19487 D36 -3.10201 -0.00002 0.00000 -0.00068 -0.00068 -3.10268 D37 0.62513 0.00001 0.00000 -0.00009 -0.00009 0.62503 D38 -1.59242 0.00000 0.00000 0.00018 0.00018 -1.59224 D39 0.31511 0.00001 0.00000 0.00046 0.00046 0.31556 D40 2.87054 0.00001 0.00000 0.00049 0.00049 2.87104 D41 1.19460 0.00000 0.00000 0.00027 0.00027 1.19487 D42 3.10213 0.00001 0.00000 0.00055 0.00055 3.10268 D43 -0.62562 0.00001 0.00000 0.00059 0.00059 -0.62503 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.970883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|ML4111|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.405750095,-0.0010101104,-0.3096987955|H,1.7 745297582,-0.0012331098,-1.3203865786|C,0.9819101026,-1.207112868,0.23 42671795|H,1.2943025146,-2.1267348945,-0.2288619152|H,0.852318698,-1.2 795243657,1.2982252987|C,0.9836508991,1.2056354016,0.2343175177|H,1.29 7207466,2.1248871132,-0.2287497892|H,0.8536917917,1.278155864,1.298205 1553|C,-1.4056687321,0.0011059261,0.3097253546|H,-1.7744078572,0.00152 14463,1.3204283228|C,-0.9817947693,1.2070716734,-0.2344196874|H,-1.293 9729786,2.1268337352,0.228563908|H,-0.8517504596,1.2792906297,-1.29831 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 11:45:59 2014.