Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8752. 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 19-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation _opt&freq_HF321g.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=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=1,75=-5/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72952 -1.09267 -0.26606 C 0.72946 -1.09271 0.26606 C 1.52194 0.06846 -0.27902 C 2.04571 1.03294 0.44609 C -2.04565 1.03305 -0.44609 C -1.52194 0.06854 0.27902 H 0.71905 -1.06136 1.35037 H 1.20496 -2.02378 -0.03017 H -0.71911 -1.06132 -1.35037 H -1.20507 -2.02372 0.03017 H 1.94363 1.05774 1.51543 H 2.59543 1.84072 0.00185 H -2.59533 1.84085 -0.00185 H -1.94358 1.05785 -1.51543 H -1.64028 0.08169 1.34937 H 1.64029 0.0816 -1.34937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.553 estimate D2E/DX2 ! ! R2 R(1,6) 1.5078 estimate D2E/DX2 ! ! R3 R(1,9) 1.0848 estimate D2E/DX2 ! ! R4 R(1,10) 1.0866 estimate D2E/DX2 ! ! R5 R(2,3) 1.5078 estimate D2E/DX2 ! ! R6 R(2,7) 1.0848 estimate D2E/DX2 ! ! R7 R(2,8) 1.0866 estimate D2E/DX2 ! ! R8 R(3,4) 1.3154 estimate D2E/DX2 ! ! R9 R(3,16) 1.077 estimate D2E/DX2 ! ! R10 R(4,11) 1.0745 estimate D2E/DX2 ! ! R11 R(4,12) 1.0733 estimate D2E/DX2 ! ! R12 R(5,6) 1.3154 estimate D2E/DX2 ! ! R13 R(5,13) 1.0733 estimate D2E/DX2 ! ! R14 R(5,14) 1.0745 estimate D2E/DX2 ! ! R15 R(6,15) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.7084 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4799 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.5248 estimate D2E/DX2 ! ! A4 A(6,1,9) 110.129 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.3484 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.5446 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7084 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4799 estimate D2E/DX2 ! ! A9 A(1,2,8) 108.5248 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.129 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.3484 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.5446 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.075 estimate D2E/DX2 ! ! A14 A(2,3,16) 115.2424 estimate D2E/DX2 ! ! A15 A(4,3,16) 119.6799 estimate D2E/DX2 ! ! A16 A(3,4,11) 121.8497 estimate D2E/DX2 ! ! A17 A(3,4,12) 121.8426 estimate D2E/DX2 ! ! A18 A(11,4,12) 116.3073 estimate D2E/DX2 ! ! A19 A(6,5,13) 121.8426 estimate D2E/DX2 ! ! A20 A(6,5,14) 121.8497 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.3073 estimate D2E/DX2 ! ! A22 A(1,6,5) 125.075 estimate D2E/DX2 ! ! A23 A(1,6,15) 115.2424 estimate D2E/DX2 ! ! A24 A(5,6,15) 119.6799 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -68.0267 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 54.2304 estimate D2E/DX2 ! ! D3 D(6,1,2,8) 171.3435 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 54.2304 estimate D2E/DX2 ! ! D5 D(9,1,2,7) 176.4875 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -66.3994 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 171.3435 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -66.3994 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 50.7137 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 117.439 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -61.9595 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -4.445 estimate D2E/DX2 ! ! D13 D(9,1,6,15) 176.1565 estimate D2E/DX2 ! ! D14 D(10,1,6,5) -122.413 estimate D2E/DX2 ! ! D15 D(10,1,6,15) 58.1885 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 117.439 estimate D2E/DX2 ! ! D17 D(1,2,3,16) -61.9595 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -4.445 estimate D2E/DX2 ! ! D19 D(7,2,3,16) 176.1565 estimate D2E/DX2 ! ! D20 D(8,2,3,4) -122.413 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 58.1885 estimate D2E/DX2 ! ! D22 D(2,3,4,11) 0.2341 estimate D2E/DX2 ! ! D23 D(2,3,4,12) -179.523 estimate D2E/DX2 ! ! D24 D(16,3,4,11) 179.608 estimate D2E/DX2 ! ! D25 D(16,3,4,12) -0.1492 estimate D2E/DX2 ! ! D26 D(13,5,6,1) -179.523 estimate D2E/DX2 ! ! D27 D(13,5,6,15) -0.1492 estimate D2E/DX2 ! ! D28 D(14,5,6,1) 0.2341 estimate D2E/DX2 ! ! D29 D(14,5,6,15) 179.608 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729517 -1.092667 -0.266064 2 6 0 0.729458 -1.092706 0.266064 3 6 0 1.521943 0.068457 -0.279022 4 6 0 2.045708 1.032942 0.446086 5 6 0 -2.045653 1.033052 -0.446086 6 6 0 -1.521940 0.068539 0.279022 7 1 0 0.719051 -1.061362 1.350366 8 1 0 1.204965 -2.023785 -0.030172 9 1 0 -0.719108 -1.061323 -1.350366 10 1 0 -1.205074 -2.023720 0.030172 11 1 0 1.943634 1.057742 1.515426 12 1 0 2.595426 1.840715 0.001853 13 1 0 -2.595327 1.840855 -0.001853 14 1 0 -1.943578 1.057847 -1.515426 15 1 0 -1.640281 0.081688 1.349373 16 1 0 1.640286 0.081600 -1.349373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552987 0.000000 3 C 2.533268 1.507797 0.000000 4 C 3.567526 2.506651 1.315425 0.000000 5 C 2.506651 3.567526 3.699472 4.187506 0.000000 6 C 1.507797 2.533268 3.094614 3.699472 1.315425 7 H 2.170754 1.084805 2.139167 2.638911 3.906071 8 H 2.159825 1.086632 2.130698 3.205814 4.481489 9 H 1.084805 2.170754 2.728826 3.906071 2.638911 10 H 1.086632 2.159825 3.451004 4.481489 3.205814 11 H 3.865709 2.767591 2.092022 1.074487 4.445509 12 H 4.442044 3.486632 2.090970 1.073327 4.732080 13 H 3.486632 4.442044 4.491117 4.732080 1.073327 14 H 2.767591 3.865709 3.810173 4.445509 1.074487 15 H 2.195049 2.858045 3.556896 3.912458 2.071978 16 H 2.858045 2.195049 1.076953 2.071978 3.912458 6 7 8 9 10 6 C 0.000000 7 H 2.728826 0.000000 8 H 3.451004 1.751644 0.000000 9 H 2.139167 3.059780 2.524143 0.000000 10 H 2.130698 2.524143 2.410794 1.751644 0.000000 11 H 3.810173 2.453050 3.525665 4.448978 4.649274 12 H 4.491117 3.709626 4.107160 4.608303 5.420190 13 H 2.090970 4.608303 5.420190 3.709626 4.107160 14 H 2.092022 4.448978 4.649274 2.453050 3.525665 15 H 1.076953 2.621643 3.798893 3.073048 2.522388 16 H 3.556896 3.073048 2.522388 2.621643 3.798893 11 12 13 14 15 11 H 0.000000 12 H 1.824495 0.000000 13 H 4.849492 5.190754 0.000000 14 H 4.929146 4.849492 1.824495 0.000000 15 H 3.718159 4.780293 2.415076 3.041701 0.000000 16 H 3.041701 2.415076 4.780293 3.718159 4.247981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164755 -0.758813 1.090425 2 6 0 -0.164755 0.758813 1.090425 3 6 0 0.482691 1.470091 -0.070760 4 6 0 -0.164755 2.087261 -1.035259 5 6 0 0.164755 -2.087261 -1.035259 6 6 0 -0.482691 -1.470091 -0.070760 7 1 0 -1.240465 0.895438 1.059081 8 1 0 0.193190 1.189815 2.021490 9 1 0 1.240465 -0.895438 1.059081 10 1 0 -0.193190 -1.189815 2.021490 11 1 0 -1.238063 2.131037 -1.060057 12 1 0 0.349871 2.571687 -1.843047 13 1 0 -0.349871 -2.571687 -1.843047 14 1 0 1.238063 -2.131037 -1.060057 15 1 0 -1.559205 -1.442295 -0.083906 16 1 0 1.559205 1.442295 -0.083906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4829775 2.3002925 1.8341783 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4070662716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530205 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16929 -11.16909 -11.16849 -11.16826 -11.15405 Alpha occ. eigenvalues -- -11.15404 -1.09878 -1.04753 -0.97656 -0.86543 Alpha occ. eigenvalues -- -0.75697 -0.75509 -0.64865 -0.63601 -0.60079 Alpha occ. eigenvalues -- -0.59403 -0.55659 -0.51883 -0.50262 -0.47207 Alpha occ. eigenvalues -- -0.46678 -0.36031 -0.35690 Alpha virt. eigenvalues -- 0.19133 0.19466 0.28456 0.29061 0.30595 Alpha virt. eigenvalues -- 0.32816 0.33166 0.35696 0.36504 0.37605 Alpha virt. eigenvalues -- 0.38486 0.38551 0.43616 0.50407 0.52768 Alpha virt. eigenvalues -- 0.59531 0.61905 0.85021 0.89512 0.93271 Alpha virt. eigenvalues -- 0.94208 0.95126 1.01924 1.02834 1.05510 Alpha virt. eigenvalues -- 1.08876 1.09184 1.11741 1.12281 1.14754 Alpha virt. eigenvalues -- 1.19786 1.22763 1.28216 1.30676 1.34632 Alpha virt. eigenvalues -- 1.34954 1.37063 1.40093 1.40379 1.44230 Alpha virt. eigenvalues -- 1.46276 1.49006 1.62558 1.63045 1.66850 Alpha virt. eigenvalues -- 1.71427 1.78120 1.97636 2.17897 2.28313 Alpha virt. eigenvalues -- 2.48224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459680 0.246220 -0.092015 0.000722 -0.078764 0.269420 2 C 0.246220 5.459680 0.269420 -0.078764 0.000722 -0.092015 3 C -0.092015 0.269420 5.268524 0.548027 0.000849 0.000823 4 C 0.000722 -0.078764 0.548027 5.185466 0.000021 0.000849 5 C -0.078764 0.000722 0.000849 0.000021 5.185466 0.548027 6 C 0.269420 -0.092015 0.000823 0.000849 0.548027 5.268524 7 H -0.041300 0.391175 -0.049792 0.001858 0.000130 -0.001574 8 H -0.044624 0.387627 -0.048334 0.001016 -0.000047 0.003911 9 H 0.391175 -0.041300 -0.001574 0.000130 0.001858 -0.049792 10 H 0.387627 -0.044624 0.003911 -0.000047 0.001016 -0.048334 11 H -0.000009 -0.002018 -0.054789 0.399875 0.000003 0.000073 12 H -0.000071 0.002617 -0.051184 0.396301 0.000011 0.000008 13 H 0.002617 -0.000071 0.000008 0.000011 0.396301 -0.051184 14 H -0.002018 -0.000009 0.000073 0.000003 0.399875 -0.054789 15 H -0.041338 -0.000170 0.000138 0.000018 -0.040595 0.398402 16 H -0.000170 -0.041338 0.398402 -0.040595 0.000018 0.000138 7 8 9 10 11 12 1 C -0.041300 -0.044624 0.391175 0.387627 -0.000009 -0.000071 2 C 0.391175 0.387627 -0.041300 -0.044624 -0.002018 0.002617 3 C -0.049792 -0.048334 -0.001574 0.003911 -0.054789 -0.051184 4 C 0.001858 0.001016 0.000130 -0.000047 0.399875 0.396301 5 C 0.000130 -0.000047 0.001858 0.001016 0.000003 0.000011 6 C -0.001574 0.003911 -0.049792 -0.048334 0.000073 0.000008 7 H 0.500072 -0.023329 0.002890 -0.000907 0.002347 0.000053 8 H -0.023329 0.504615 -0.000907 -0.001573 0.000064 -0.000062 9 H 0.002890 -0.000907 0.500072 -0.023329 0.000006 0.000000 10 H -0.000907 -0.001573 -0.023329 0.504615 0.000000 0.000001 11 H 0.002347 0.000064 0.000006 0.000000 0.471304 -0.021803 12 H 0.000053 -0.000062 0.000000 0.000001 -0.021803 0.467789 13 H 0.000000 0.000001 0.000053 -0.000062 0.000000 0.000000 14 H 0.000006 0.000000 0.002347 0.000064 0.000000 0.000000 15 H 0.001916 -0.000034 0.002263 -0.000521 0.000033 0.000000 16 H 0.002263 -0.000521 0.001916 -0.000034 0.002338 -0.002178 13 14 15 16 1 C 0.002617 -0.002018 -0.041338 -0.000170 2 C -0.000071 -0.000009 -0.000170 -0.041338 3 C 0.000008 0.000073 0.000138 0.398402 4 C 0.000011 0.000003 0.000018 -0.040595 5 C 0.396301 0.399875 -0.040595 0.000018 6 C -0.051184 -0.054789 0.398402 0.000138 7 H 0.000000 0.000006 0.001916 0.002263 8 H 0.000001 0.000000 -0.000034 -0.000521 9 H 0.000053 0.002347 0.002263 0.001916 10 H -0.000062 0.000064 -0.000521 -0.000034 11 H 0.000000 0.000000 0.000033 0.002338 12 H 0.000000 0.000000 0.000000 -0.002178 13 H 0.467789 -0.021803 -0.002178 0.000000 14 H -0.021803 0.471304 0.002338 0.000033 15 H -0.002178 0.002338 0.462670 0.000011 16 H 0.000000 0.000033 0.000011 0.462670 Mulliken charges: 1 1 C -0.457152 2 C -0.457152 3 C -0.192488 4 C -0.414889 5 C -0.414889 6 C -0.192488 7 H 0.214191 8 H 0.222198 9 H 0.214191 10 H 0.222198 11 H 0.202575 12 H 0.208519 13 H 0.208519 14 H 0.202575 15 H 0.217046 16 H 0.217046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020763 2 C -0.020763 3 C 0.024559 4 C -0.003796 5 C -0.003796 6 C 0.024559 Electronic spatial extent (au): = 720.3039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3576 Tot= 0.3576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2599 YY= -42.0590 ZZ= -38.1300 XY= -0.0588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5564 YY= -3.2427 ZZ= 0.6864 XY= -0.0588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7654 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9535 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5281 XYZ= 0.0980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7383 YYYY= -681.7655 ZZZZ= -261.0228 XXXY= -6.7496 XXXZ= 0.0000 YYYX= -7.2442 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.4896 XXZZ= -61.5467 YYZZ= -132.7742 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3844 N-N= 2.194070662716D+02 E-N=-9.770839510587D+02 KE= 2.312810806385D+02 Symmetry A KE= 1.166860797133D+02 Symmetry B KE= 1.145950009252D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014257 0.000034622 0.000048557 2 6 0.000014259 0.000034622 -0.000048557 3 6 -0.000040806 0.000102412 0.000014486 4 6 0.000255014 -0.000128452 0.000108523 5 6 -0.000255021 -0.000128438 -0.000108523 6 6 0.000040812 0.000102410 -0.000014486 7 1 0.000007367 -0.000005555 -0.000003830 8 1 0.000001567 0.000006186 -0.000013759 9 1 -0.000007367 -0.000005554 0.000003830 10 1 -0.000001567 0.000006186 0.000013759 11 1 0.000045952 -0.000031930 0.000012080 12 1 0.000018437 -0.000006680 0.000013329 13 1 -0.000018437 -0.000006679 -0.000013329 14 1 -0.000045954 -0.000031928 -0.000012080 15 1 0.000027310 0.000029388 0.000001219 16 1 -0.000027309 0.000029390 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255021 RMS 0.000069286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943421 RMS 0.000220854 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00663 0.00663 0.01730 0.01730 Eigenvalues --- 0.03208 0.03208 0.03208 0.03208 0.04163 Eigenvalues --- 0.04163 0.05430 0.05430 0.09172 0.09172 Eigenvalues --- 0.12723 0.12723 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21959 Eigenvalues --- 0.22000 0.22000 0.27399 0.31573 0.31573 Eigenvalues --- 0.35205 0.35205 0.35420 0.35420 0.36365 Eigenvalues --- 0.36365 0.36669 0.36669 0.36813 0.36813 Eigenvalues --- 0.63085 0.63085 RFO step: Lambda=-7.28743107D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03188142 RMS(Int)= 0.00032051 Iteration 2 RMS(Cart)= 0.00047218 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000338 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93472 0.00029 0.00000 0.00104 0.00104 2.93576 R2 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R3 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 R4 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R5 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R6 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 R7 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R8 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R9 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 R10 2.03049 0.00001 0.00000 0.00002 0.00002 2.03051 R11 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R12 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R13 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R14 2.03049 0.00001 0.00000 0.00002 0.00002 2.03051 R15 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 A1 1.94968 0.00094 0.00000 0.00471 0.00471 1.95439 A2 1.91078 -0.00011 0.00000 0.00087 0.00087 1.91165 A3 1.89412 -0.00042 0.00000 -0.00290 -0.00290 1.89121 A4 1.92211 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A5 1.90849 -0.00022 0.00000 -0.00134 -0.00134 1.90715 A6 1.87701 0.00012 0.00000 -0.00083 -0.00083 1.87618 A7 1.94968 0.00094 0.00000 0.00471 0.00471 1.95439 A8 1.91078 -0.00011 0.00000 0.00087 0.00087 1.91165 A9 1.89412 -0.00042 0.00000 -0.00290 -0.00290 1.89121 A10 1.92211 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A11 1.90849 -0.00022 0.00000 -0.00134 -0.00134 1.90715 A12 1.87701 0.00012 0.00000 -0.00083 -0.00083 1.87618 A13 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A14 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A15 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 A16 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A17 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A18 2.02994 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A19 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A20 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A21 2.02994 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A22 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A23 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A24 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 D1 -1.18729 0.00000 0.00000 0.01700 0.01700 -1.17029 D2 0.94650 0.00011 0.00000 0.01982 0.01981 0.96631 D3 2.99051 -0.00004 0.00000 0.01765 0.01765 3.00816 D4 0.94650 0.00011 0.00000 0.01982 0.01981 0.96631 D5 3.08029 0.00022 0.00000 0.02263 0.02263 3.10292 D6 -1.15889 0.00007 0.00000 0.02047 0.02047 -1.13842 D7 2.99051 -0.00004 0.00000 0.01765 0.01765 3.00816 D8 -1.15889 0.00007 0.00000 0.02047 0.02047 -1.13842 D9 0.88512 -0.00008 0.00000 0.01830 0.01831 0.90343 D10 2.04970 0.00033 0.00000 0.02889 0.02889 2.07859 D11 -1.08140 0.00019 0.00000 0.02087 0.02087 -1.06053 D12 -0.07758 0.00008 0.00000 0.02510 0.02510 -0.05248 D13 3.07451 -0.00006 0.00000 0.01708 0.01708 3.09159 D14 -2.13651 0.00026 0.00000 0.02736 0.02736 -2.10915 D15 1.01558 0.00013 0.00000 0.01934 0.01934 1.03492 D16 2.04970 0.00033 0.00000 0.02889 0.02889 2.07859 D17 -1.08140 0.00019 0.00000 0.02087 0.02087 -1.06053 D18 -0.07758 0.00008 0.00000 0.02510 0.02510 -0.05248 D19 3.07451 -0.00006 0.00000 0.01708 0.01708 3.09159 D20 -2.13651 0.00026 0.00000 0.02736 0.02736 -2.10915 D21 1.01558 0.00013 0.00000 0.01934 0.01934 1.03492 D22 0.00409 -0.00002 0.00000 -0.00265 -0.00265 0.00144 D23 -3.13327 -0.00009 0.00000 -0.00472 -0.00472 -3.13799 D24 3.13475 0.00012 0.00000 0.00570 0.00570 3.14045 D25 -0.00260 0.00006 0.00000 0.00363 0.00363 0.00103 D26 -3.13327 -0.00009 0.00000 -0.00472 -0.00472 -3.13799 D27 -0.00260 0.00006 0.00000 0.00363 0.00363 0.00103 D28 0.00409 -0.00002 0.00000 -0.00265 -0.00265 0.00144 D29 3.13475 0.00012 0.00000 0.00570 0.00570 3.14045 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.100672 0.001800 NO RMS Displacement 0.031804 0.001200 NO Predicted change in Energy=-3.681984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731013 -1.085257 -0.262741 2 6 0 0.730955 -1.085296 0.262740 3 6 0 1.523285 0.080351 -0.273165 4 6 0 2.075197 1.020635 0.462889 5 6 0 -2.075142 1.020746 -0.462889 6 6 0 -1.523280 0.080433 0.273165 7 1 0 0.726466 -1.065526 1.347349 8 1 0 1.205278 -2.013193 -0.045142 9 1 0 -0.726524 -1.065487 -1.347350 10 1 0 -1.205386 -2.013128 0.045142 11 1 0 1.996906 1.020878 1.534530 12 1 0 2.626952 1.831074 0.026103 13 1 0 -2.626854 1.831215 -0.026103 14 1 0 -1.996851 1.020986 -1.534530 15 1 0 -1.622578 0.114765 1.344978 16 1 0 1.622584 0.114678 -1.344978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553538 0.000000 3 C 2.537835 1.507884 0.000000 4 C 3.582755 2.506390 1.315491 0.000000 5 C 2.506390 3.582755 3.724113 4.252338 0.000000 6 C 1.507884 2.537835 3.095163 3.724113 1.315491 7 H 2.171872 1.084799 2.138696 2.636933 3.934273 8 H 2.158156 1.086631 2.129800 3.196712 4.487812 9 H 1.084799 2.171872 2.743803 3.934273 2.636933 10 H 1.086631 2.158156 3.453928 4.487812 3.196712 11 H 3.886840 2.766957 2.092049 1.074497 4.535555 12 H 4.456944 3.486548 2.091094 1.073325 4.796398 13 H 3.486548 4.456944 4.511121 4.796398 1.073325 14 H 2.766957 3.886840 3.855800 4.535555 1.074497 15 H 2.195381 2.854908 3.537799 3.907969 2.072197 16 H 2.854908 2.195381 1.076951 2.072197 3.907969 6 7 8 9 10 6 C 0.000000 7 H 2.743803 0.000000 8 H 3.453928 1.751104 0.000000 9 H 2.138696 3.061468 2.515104 0.000000 10 H 2.129800 2.515104 2.412355 1.751104 0.000000 11 H 3.855800 2.449926 3.511072 4.480538 4.655980 12 H 4.511121 3.707807 4.099344 4.639207 5.428174 13 H 2.091094 4.639207 5.428174 3.707807 4.099344 14 H 2.092049 4.480538 4.655980 2.449926 3.511072 15 H 1.076951 2.628898 3.802290 3.073197 2.528152 16 H 3.537799 3.073197 2.528152 2.628898 3.802290 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 H 4.946855 5.254065 0.000000 14 H 5.036787 4.946855 1.824480 0.000000 15 H 3.735992 4.769031 2.415499 3.041855 0.000000 16 H 3.041855 2.415499 4.769031 3.735992 4.215086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266118 -0.729761 1.084536 2 6 0 -0.266118 0.729761 1.084536 3 6 0 0.266118 1.524529 -0.081132 4 6 0 -0.472480 2.073007 -1.021431 5 6 0 0.472480 -2.073007 -1.021431 6 6 0 -0.266118 -1.524529 -0.081132 7 1 0 -1.350695 0.720257 1.064766 8 1 0 0.039568 1.205528 2.012420 9 1 0 1.350695 -0.720257 1.064766 10 1 0 -0.039568 -1.205528 2.012420 11 1 0 -1.543747 1.989761 -1.021673 12 1 0 -0.038250 2.626754 -1.831885 13 1 0 0.038250 -2.626754 -1.831885 14 1 0 1.543747 -1.989761 -1.021673 15 1 0 -1.337461 -1.628783 -0.115462 16 1 0 1.337461 1.628783 -0.115462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5580237 2.2585935 1.8154963 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0899859318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation_opt&freq_HF321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997457 0.000000 0.000000 -0.071267 Ang= -8.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691587310 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378240 -0.000000443 0.000158330 2 6 -0.000378240 -0.000000423 -0.000158330 3 6 -0.000026947 -0.000071408 -0.000068381 4 6 0.000230518 -0.000123192 0.000072576 5 6 -0.000230525 -0.000123180 -0.000072576 6 6 0.000026943 -0.000071409 0.000068381 7 1 -0.000136014 0.000060723 0.000022123 8 1 0.000070426 -0.000083891 0.000018699 9 1 0.000136018 0.000060716 -0.000022123 10 1 -0.000070431 -0.000083887 -0.000018699 11 1 -0.000086440 0.000061842 0.000015437 12 1 0.000023997 -0.000029583 0.000006791 13 1 -0.000023999 -0.000029581 -0.000006791 14 1 0.000086443 0.000061838 -0.000015437 15 1 0.000246544 0.000185933 -0.000006058 16 1 -0.000246534 0.000185946 0.000006058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378240 RMS 0.000128398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545620 RMS 0.000097766 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.71D-05 DEPred=-3.68D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0348D-01 Trust test= 1.55D+00 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 0 Eigenvalues --- 0.00127 0.00343 0.00663 0.01730 0.01903 Eigenvalues --- 0.03205 0.03208 0.03208 0.03344 0.04133 Eigenvalues --- 0.04364 0.05426 0.05572 0.09213 0.09272 Eigenvalues --- 0.12752 0.12775 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21891 0.21963 Eigenvalues --- 0.22000 0.23676 0.30918 0.31573 0.32040 Eigenvalues --- 0.35205 0.35358 0.35420 0.35467 0.36365 Eigenvalues --- 0.36374 0.36669 0.36674 0.36813 0.36815 Eigenvalues --- 0.63071 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.14706082D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28231 -1.28231 Iteration 1 RMS(Cart)= 0.08042196 RMS(Int)= 0.00250597 Iteration 2 RMS(Cart)= 0.00343909 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93576 -0.00055 0.00134 -0.00475 -0.00341 2.93235 R2 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R3 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 R4 2.05344 0.00010 0.00000 0.00063 0.00063 2.05406 R5 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R6 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 R7 2.05344 0.00010 0.00000 0.00063 0.00063 2.05406 R8 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R9 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 R10 2.03051 0.00002 0.00002 0.00013 0.00016 2.03066 R11 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R12 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R13 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R14 2.03051 0.00002 0.00002 0.00013 0.00016 2.03066 R15 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 A1 1.95439 0.00005 0.00604 -0.00048 0.00555 1.95994 A2 1.91165 -0.00002 0.00111 -0.00107 0.00004 1.91169 A3 1.89121 -0.00006 -0.00372 -0.00023 -0.00395 1.88727 A4 1.92136 -0.00004 -0.00097 -0.00079 -0.00177 1.91959 A5 1.90715 0.00004 -0.00172 0.00178 0.00007 1.90722 A6 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 A7 1.95439 0.00005 0.00604 -0.00048 0.00555 1.95994 A8 1.91165 -0.00002 0.00111 -0.00107 0.00004 1.91169 A9 1.89121 -0.00006 -0.00372 -0.00023 -0.00395 1.88727 A10 1.92136 -0.00004 -0.00097 -0.00079 -0.00177 1.91959 A11 1.90715 0.00004 -0.00172 0.00178 0.00007 1.90722 A12 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 A13 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A14 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A15 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 A16 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A17 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A18 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A19 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A20 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A21 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A22 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A23 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A24 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 D1 -1.17029 0.00009 0.02180 0.03824 0.06002 -1.11027 D2 0.96631 0.00006 0.02541 0.03616 0.06156 1.02787 D3 3.00816 0.00005 0.02264 0.03647 0.05910 3.06726 D4 0.96631 0.00006 0.02541 0.03616 0.06156 1.02787 D5 3.10292 0.00003 0.02902 0.03408 0.06310 -3.11717 D6 -1.13842 0.00002 0.02625 0.03439 0.06064 -1.07778 D7 3.00816 0.00005 0.02264 0.03647 0.05910 3.06726 D8 -1.13842 0.00002 0.02625 0.03439 0.06064 -1.07778 D9 0.90343 0.00000 0.02347 0.03470 0.05818 0.96161 D10 2.07859 0.00012 0.03704 0.03587 0.07291 2.15150 D11 -1.06053 0.00014 0.02676 0.04033 0.06709 -0.99344 D12 -0.05248 0.00014 0.03219 0.03812 0.07031 0.01783 D13 3.09159 0.00016 0.02190 0.04258 0.06448 -3.12711 D14 -2.10915 0.00010 0.03509 0.03647 0.07156 -2.03759 D15 1.03492 0.00012 0.02481 0.04093 0.06574 1.10066 D16 2.07859 0.00012 0.03704 0.03587 0.07291 2.15150 D17 -1.06053 0.00014 0.02676 0.04033 0.06709 -0.99344 D18 -0.05248 0.00014 0.03219 0.03812 0.07031 0.01783 D19 3.09159 0.00016 0.02190 0.04258 0.06448 -3.12711 D20 -2.10915 0.00010 0.03509 0.03647 0.07156 -2.03759 D21 1.03492 0.00012 0.02481 0.04093 0.06574 1.10066 D22 0.00144 -0.00008 -0.00340 -0.00442 -0.00782 -0.00639 D23 -3.13799 -0.00002 -0.00605 0.00019 -0.00586 3.13934 D24 3.14045 -0.00010 0.00731 -0.00906 -0.00176 3.13869 D25 0.00103 -0.00004 0.00465 -0.00445 0.00020 0.00123 D26 -3.13799 -0.00002 -0.00605 0.00019 -0.00586 3.13934 D27 0.00103 -0.00004 0.00465 -0.00445 0.00020 0.00123 D28 0.00144 -0.00008 -0.00340 -0.00442 -0.00782 -0.00639 D29 3.14045 -0.00010 0.00731 -0.00906 -0.00176 3.13869 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.229115 0.001800 NO RMS Displacement 0.079902 0.001200 NO Predicted change in Energy=-6.612178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733383 -1.073378 -0.253299 2 6 0 0.733325 -1.073418 0.253299 3 6 0 1.514110 0.112126 -0.254933 4 6 0 2.132938 0.989042 0.506032 5 6 0 -2.132885 0.989157 -0.506032 6 6 0 -1.514104 0.112207 0.254933 7 1 0 0.742384 -1.085904 1.338062 8 1 0 1.209015 -1.989298 -0.087832 9 1 0 -0.742442 -1.085864 -1.338063 10 1 0 -1.209122 -1.989233 0.087831 11 1 0 2.118143 0.919748 1.578273 12 1 0 2.677373 1.815333 0.090378 13 1 0 -2.677275 1.815477 -0.090377 14 1 0 -2.118093 0.919862 -1.578273 15 1 0 -1.549114 0.216049 1.326215 16 1 0 1.549126 0.215966 -1.326215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551733 0.000000 3 C 2.540993 1.507792 0.000000 4 C 3.611919 2.505301 1.315675 0.000000 5 C 2.505301 3.611919 3.759362 4.384236 0.000000 6 C 1.507792 2.540993 3.070837 3.759362 1.315675 7 H 2.170363 1.084873 2.137398 2.632740 3.996715 8 H 2.153880 1.086963 2.130020 3.174401 4.496041 9 H 1.084873 2.170363 2.774955 3.996715 2.632740 10 H 1.086963 2.153880 3.456760 4.496041 3.174401 11 H 3.931718 2.765137 2.092308 1.074579 4.735017 12 H 4.482859 3.485792 2.091252 1.073282 4.916996 13 H 3.485792 4.482859 4.527272 4.916996 1.073282 14 H 2.765137 3.931718 3.949249 4.735017 1.074579 15 H 2.196111 2.832561 3.448792 3.850679 2.072587 16 H 2.832561 2.196111 1.076873 2.072587 3.850679 6 7 8 9 10 6 C 0.000000 7 H 2.774955 0.000000 8 H 3.456760 1.751297 0.000000 9 H 2.137398 3.060450 2.487460 0.000000 10 H 2.130020 2.487460 2.424510 1.751297 0.000000 11 H 3.949249 2.443983 3.473466 4.550872 4.664148 12 H 4.527272 3.703792 4.082040 4.706646 5.438711 13 H 2.091252 4.706646 5.438711 3.703792 4.082040 14 H 2.092308 4.550872 4.664148 2.443983 3.473466 15 H 1.076873 2.635561 3.803993 3.073121 2.551951 16 H 3.448792 3.073121 2.551951 2.635561 3.803993 11 12 13 14 15 11 H 0.000000 12 H 1.824457 0.000000 13 H 5.155847 5.357698 0.000000 14 H 5.282942 5.155847 1.824457 0.000000 15 H 3.742659 4.684890 2.416124 3.042226 0.000000 16 H 3.042226 2.416124 4.684890 3.742659 4.078539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253832 -0.733170 1.075279 2 6 0 -0.253832 0.733170 1.075279 3 6 0 0.253832 1.514291 -0.110285 4 6 0 -0.507582 2.132543 -0.987218 5 6 0 0.507582 -2.132543 -0.987218 6 6 0 -0.253832 -1.514291 -0.110285 7 1 0 -1.338602 0.741440 1.087766 8 1 0 0.086953 1.209132 1.991147 9 1 0 1.338602 -0.741440 1.087766 10 1 0 -0.086953 -1.209132 1.991147 11 1 0 -1.579812 2.116970 -0.917923 12 1 0 -0.092323 2.677257 -1.813524 13 1 0 0.092323 -2.677257 -1.813524 14 1 0 1.579812 -2.116970 -0.917923 15 1 0 -1.325089 -1.550083 -0.214125 16 1 0 1.325089 1.550083 -0.214125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7326221 2.1882654 1.7842432 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7058353284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation_opt&freq_HF321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001040 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691653678 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388777 -0.000228465 -0.000083567 2 6 -0.000388789 -0.000228444 0.000083567 3 6 -0.000010739 -0.000006900 -0.000236588 4 6 -0.000098563 0.000077709 -0.000029146 5 6 0.000098567 0.000077704 0.000029146 6 6 0.000010739 -0.000006901 0.000236588 7 1 -0.000038512 0.000053710 0.000045773 8 1 0.000209063 0.000003284 0.000212529 9 1 0.000038515 0.000053708 -0.000045773 10 1 -0.000209063 0.000003296 -0.000212529 11 1 -0.000003169 0.000014127 0.000009266 12 1 0.000057441 -0.000047825 -0.000013578 13 1 -0.000057443 -0.000047822 0.000013578 14 1 0.000003170 0.000014127 -0.000009266 15 1 0.000146664 0.000134342 -0.000041354 16 1 -0.000146657 0.000134350 0.000041354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388789 RMS 0.000133190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827504 RMS 0.000189078 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.64D-05 DEPred=-6.61D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.1039D-01 8.9965D-01 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 5.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00303 0.00663 0.01730 0.01916 Eigenvalues --- 0.03208 0.03208 0.03208 0.03348 0.04101 Eigenvalues --- 0.04350 0.05425 0.05589 0.09258 0.09359 Eigenvalues --- 0.12786 0.12913 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21969 0.21970 Eigenvalues --- 0.22000 0.25250 0.31536 0.31573 0.33056 Eigenvalues --- 0.35205 0.35375 0.35420 0.35583 0.36365 Eigenvalues --- 0.36390 0.36669 0.36677 0.36813 0.36817 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.98697884D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01442 -0.25716 0.24275 Iteration 1 RMS(Cart)= 0.00835332 RMS(Int)= 0.00003124 Iteration 2 RMS(Cart)= 0.00007101 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 ClnCor: largest displacement from symmetrization is 8.14D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93235 -0.00036 -0.00030 -0.00033 -0.00063 2.93172 R2 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R3 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 R4 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R5 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R6 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 R7 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R8 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R9 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 R10 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R11 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R15 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 A1 1.95994 -0.00083 -0.00106 -0.00157 -0.00263 1.95730 A2 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A3 1.88727 0.00044 0.00065 0.00183 0.00248 1.88974 A4 1.91959 0.00028 0.00016 0.00013 0.00029 1.91988 A5 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A6 1.87597 -0.00017 0.00020 -0.00060 -0.00041 1.87556 A7 1.95994 -0.00083 -0.00106 -0.00157 -0.00263 1.95730 A8 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A9 1.88727 0.00044 0.00065 0.00183 0.00248 1.88974 A10 1.91959 0.00028 0.00016 0.00013 0.00029 1.91988 A11 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A12 1.87597 -0.00017 0.00020 -0.00060 -0.00041 1.87556 A13 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A14 2.01305 0.00000 -0.00007 0.00015 0.00008 2.01313 A15 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 A16 2.12665 0.00002 0.00002 0.00010 0.00012 2.12676 A17 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12660 A18 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A19 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12660 A20 2.12665 0.00002 0.00002 0.00010 0.00012 2.12676 A21 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A22 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A23 2.01305 0.00000 -0.00007 0.00015 0.00008 2.01313 A24 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 D1 -1.11027 -0.00002 -0.00326 -0.01077 -0.01403 -1.12430 D2 1.02787 -0.00011 -0.00392 -0.01119 -0.01511 1.01276 D3 3.06726 0.00004 -0.00343 -0.01051 -0.01394 3.05332 D4 1.02787 -0.00011 -0.00392 -0.01119 -0.01511 1.01276 D5 -3.11717 -0.00019 -0.00458 -0.01161 -0.01620 -3.13336 D6 -1.07778 -0.00005 -0.00409 -0.01093 -0.01502 -1.09280 D7 3.06726 0.00004 -0.00343 -0.01051 -0.01394 3.05332 D8 -1.07778 -0.00005 -0.00409 -0.01093 -0.01502 -1.09280 D9 0.96161 0.00010 -0.00361 -0.01025 -0.01385 0.94776 D10 2.15150 -0.00009 -0.00596 0.01266 0.00670 2.15820 D11 -0.99344 -0.00002 -0.00410 0.01229 0.00819 -0.98524 D12 0.01783 0.00006 -0.00508 0.01278 0.00770 0.02553 D13 -3.12711 0.00013 -0.00322 0.01241 0.00919 -3.11792 D14 -2.03759 0.00003 -0.00561 0.01368 0.00807 -2.02952 D15 1.10066 0.00010 -0.00375 0.01331 0.00956 1.11022 D16 2.15150 -0.00009 -0.00596 0.01266 0.00670 2.15820 D17 -0.99344 -0.00002 -0.00410 0.01229 0.00819 -0.98524 D18 0.01783 0.00006 -0.00508 0.01278 0.00770 0.02553 D19 -3.12711 0.00013 -0.00322 0.01241 0.00919 -3.11792 D20 -2.03759 0.00003 -0.00561 0.01368 0.00807 -2.02952 D21 1.10066 0.00010 -0.00375 0.01331 0.00956 1.11022 D22 -0.00639 0.00003 0.00053 0.00093 0.00146 -0.00492 D23 3.13934 -0.00003 0.00106 -0.00224 -0.00118 3.13816 D24 3.13869 -0.00005 -0.00141 0.00131 -0.00010 3.13859 D25 0.00123 -0.00010 -0.00088 -0.00186 -0.00274 -0.00151 D26 3.13934 -0.00003 0.00106 -0.00224 -0.00118 3.13816 D27 0.00123 -0.00010 -0.00088 -0.00186 -0.00274 -0.00151 D28 -0.00639 0.00003 0.00053 0.00093 0.00146 -0.00492 D29 3.13869 -0.00005 -0.00141 0.00131 -0.00010 3.13859 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.029064 0.001800 NO RMS Displacement 0.008368 0.001200 NO Predicted change in Energy=-8.041240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731485 -1.071931 -0.258230 2 6 0 0.731428 -1.071970 0.258229 3 6 0 1.515328 0.109830 -0.254552 4 6 0 2.136300 0.988312 0.502854 5 6 0 -2.136247 0.988427 -0.502854 6 6 0 -1.515322 0.109911 0.254552 7 1 0 0.733590 -1.076177 1.343150 8 1 0 1.209599 -1.990393 -0.072451 9 1 0 -0.733648 -1.076137 -1.343150 10 1 0 -1.209706 -1.990328 0.072451 11 1 0 2.122482 0.922771 1.575353 12 1 0 2.683634 1.810916 0.083712 13 1 0 -2.683536 1.811061 -0.083711 14 1 0 -2.122433 0.922885 -1.575352 15 1 0 -1.549590 0.210389 1.326137 16 1 0 1.549601 0.210306 -1.326137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551401 0.000000 3 C 2.538650 1.508010 0.000000 4 C 3.612207 2.505647 1.315675 0.000000 5 C 2.505647 3.612207 3.763985 4.389317 0.000000 6 C 1.508010 2.538650 3.073114 3.763985 1.315675 7 H 2.170456 1.084931 2.137844 2.633591 3.988268 8 H 2.155434 1.086967 2.130156 3.172133 4.500366 9 H 1.084931 2.170456 2.765765 3.988268 2.633591 10 H 1.086967 2.155434 3.455923 4.500366 3.172133 11 H 3.935224 2.765654 2.092382 1.074588 4.739201 12 H 4.482273 3.486058 2.091185 1.073281 4.924611 13 H 3.486058 4.482273 4.533634 4.924611 1.073281 14 H 2.765654 3.935224 3.954602 4.739201 1.074588 15 H 2.196329 2.826290 3.449988 3.856001 2.072370 16 H 2.826290 2.196329 1.076831 2.072370 3.856001 6 7 8 9 10 6 C 0.000000 7 H 2.765765 0.000000 8 H 3.455923 1.751086 0.000000 9 H 2.137844 3.060882 2.495345 0.000000 10 H 2.130156 2.495345 2.423641 1.751086 0.000000 11 H 3.954602 2.445145 3.469170 4.546512 4.674221 12 H 4.533634 3.704613 4.080088 4.695618 5.441294 13 H 2.091185 4.695618 5.441294 3.704613 4.080088 14 H 2.092382 4.546512 4.674221 2.445145 3.469170 15 H 1.076831 2.620774 3.796396 3.073436 2.555466 16 H 3.449988 3.073436 2.555466 2.620774 3.796396 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 H 5.161334 5.369781 0.000000 14 H 5.286421 5.161334 1.824469 0.000000 15 H 3.748828 4.693132 2.415710 3.042111 0.000000 16 H 3.042111 2.415710 4.693132 3.748828 4.079160 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257032 -0.731878 1.073489 2 6 0 -0.257032 0.731878 1.073489 3 6 0 0.257032 1.514907 -0.108332 4 6 0 -0.499357 2.137093 -0.986831 5 6 0 0.499357 -2.137093 -0.986831 6 6 0 -0.257032 -1.514907 -0.108332 7 1 0 -1.341948 0.735817 1.077695 8 1 0 0.074431 1.209532 1.991899 9 1 0 1.341948 -0.735817 1.077695 10 1 0 -0.074431 -1.209532 1.991899 11 1 0 -1.571877 2.125033 -0.921290 12 1 0 -0.079319 2.683719 -1.809450 13 1 0 0.079319 -2.683719 -1.809450 14 1 0 1.571877 -2.125033 -0.921290 15 1 0 -1.328672 -1.547423 -0.208810 16 1 0 1.328672 1.547423 -0.208810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441975 2.1841908 1.7826872 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6941474834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation_opt&freq_HF321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001309 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691664601 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221683 -0.000190263 0.000128693 2 6 -0.000221693 -0.000190251 -0.000128693 3 6 -0.000019251 0.000112243 0.000012323 4 6 0.000093097 -0.000048690 -0.000022056 5 6 -0.000093099 -0.000048685 0.000022056 6 6 0.000019257 0.000112242 -0.000012323 7 1 -0.000042352 0.000034237 -0.000007456 8 1 0.000092775 0.000002843 0.000070639 9 1 0.000042353 0.000034235 0.000007456 10 1 -0.000092775 0.000002848 -0.000070639 11 1 -0.000055285 0.000046547 0.000000580 12 1 -0.000018254 0.000012948 -0.000004530 13 1 0.000018255 0.000012947 0.000004530 14 1 0.000055288 0.000046545 -0.000000580 15 1 0.000085099 0.000030125 -0.000005566 16 1 -0.000085097 0.000030129 0.000005566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221693 RMS 0.000080907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354434 RMS 0.000090692 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-05 DEPred=-8.04D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 8.5837D-01 1.5937D-01 Trust test= 1.36D+00 RLast= 5.31D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00323 0.00663 0.01730 0.01894 Eigenvalues --- 0.03208 0.03208 0.03261 0.03450 0.04115 Eigenvalues --- 0.04353 0.05423 0.05522 0.09121 0.09240 Eigenvalues --- 0.12560 0.12771 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.20525 0.21965 Eigenvalues --- 0.22000 0.22494 0.28919 0.31573 0.31879 Eigenvalues --- 0.35205 0.35298 0.35420 0.35446 0.36365 Eigenvalues --- 0.36367 0.36669 0.36672 0.36813 0.36815 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.43310431D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19441 -0.03321 -0.54690 0.38570 Iteration 1 RMS(Cart)= 0.00337213 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93172 -0.00027 -0.00107 0.00029 -0.00078 2.93094 R2 2.84973 0.00008 -0.00001 0.00046 0.00045 2.85018 R3 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 R4 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R5 2.84973 0.00008 -0.00001 0.00046 0.00045 2.85018 R6 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 R7 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R8 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R9 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 R10 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R11 2.02821 0.00000 -0.00001 0.00002 0.00001 2.02822 R12 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R13 2.02821 0.00000 -0.00001 0.00002 0.00001 2.02822 R14 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R15 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 A1 1.95730 -0.00035 -0.00143 -0.00043 -0.00186 1.95544 A2 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A3 1.88974 0.00020 0.00096 0.00126 0.00222 1.89197 A4 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A5 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A6 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 A7 1.95730 -0.00035 -0.00143 -0.00043 -0.00186 1.95544 A8 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A9 1.88974 0.00020 0.00096 0.00126 0.00222 1.89197 A10 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A11 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A12 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 A13 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A14 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A15 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 A16 2.12676 0.00001 0.00006 0.00004 0.00010 2.12686 A17 2.12660 -0.00001 -0.00006 -0.00003 -0.00009 2.12652 A18 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A19 2.12660 -0.00001 -0.00006 -0.00003 -0.00009 2.12652 A20 2.12676 0.00001 0.00006 0.00004 0.00010 2.12686 A21 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A22 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A23 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A24 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 D1 -1.12430 0.00007 0.00039 0.00249 0.00288 -1.12141 D2 1.01276 -0.00001 -0.00066 0.00161 0.00096 1.01372 D3 3.05332 0.00006 0.00001 0.00196 0.00197 3.05529 D4 1.01276 -0.00001 -0.00066 0.00161 0.00096 1.01372 D5 -3.13336 -0.00009 -0.00170 0.00074 -0.00097 -3.13433 D6 -1.09280 -0.00002 -0.00104 0.00108 0.00004 -1.09276 D7 3.05332 0.00006 0.00001 0.00196 0.00197 3.05529 D8 -1.09280 -0.00002 -0.00104 0.00108 0.00004 -1.09276 D9 0.94776 0.00005 -0.00037 0.00143 0.00106 0.94881 D10 2.15820 -0.00007 0.00191 0.00108 0.00300 2.16119 D11 -0.98524 -0.00004 0.00436 -0.00031 0.00405 -0.98120 D12 0.02553 0.00004 0.00315 0.00170 0.00485 0.03038 D13 -3.11792 0.00008 0.00559 0.00030 0.00590 -3.11202 D14 -2.02952 0.00001 0.00255 0.00236 0.00491 -2.02461 D15 1.11022 0.00004 0.00499 0.00097 0.00596 1.11618 D16 2.15820 -0.00007 0.00191 0.00108 0.00300 2.16119 D17 -0.98524 -0.00004 0.00436 -0.00031 0.00405 -0.98120 D18 0.02553 0.00004 0.00315 0.00170 0.00485 0.03038 D19 -3.11792 0.00008 0.00559 0.00030 0.00590 -3.11202 D20 -2.02952 0.00001 0.00255 0.00236 0.00491 -2.02461 D21 1.11022 0.00004 0.00499 0.00097 0.00596 1.11618 D22 -0.00492 -0.00004 0.00005 -0.00089 -0.00084 -0.00577 D23 3.13816 0.00004 0.00065 0.00020 0.00085 3.13900 D24 3.13859 -0.00008 -0.00250 0.00057 -0.00193 3.13666 D25 -0.00151 0.00000 -0.00190 0.00166 -0.00024 -0.00175 D26 3.13816 0.00004 0.00065 0.00020 0.00085 3.13900 D27 -0.00151 0.00000 -0.00190 0.00166 -0.00024 -0.00175 D28 -0.00492 -0.00004 0.00005 -0.00089 -0.00084 -0.00577 D29 3.13859 -0.00008 -0.00250 0.00057 -0.00193 3.13666 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013108 0.001800 NO RMS Displacement 0.003374 0.001200 NO Predicted change in Energy=-2.454699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731150 -1.073485 -0.258555 2 6 0 0.731093 -1.073524 0.258555 3 6 0 1.512563 0.110430 -0.253673 4 6 0 2.135020 0.988004 0.503577 5 6 0 -2.134967 0.988119 -0.503577 6 6 0 -1.512557 0.110511 0.253673 7 1 0 0.732413 -1.077234 1.343472 8 1 0 1.211652 -1.991028 -0.071237 9 1 0 -0.732471 -1.077195 -1.343472 10 1 0 -1.211759 -1.990963 0.071236 11 1 0 2.123987 0.920835 1.576003 12 1 0 2.679620 1.812378 0.084333 13 1 0 -2.679523 1.812522 -0.084332 14 1 0 -2.123937 0.920950 -1.576003 15 1 0 -1.542654 0.213817 1.325100 16 1 0 1.542665 0.213734 -1.325100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550986 0.000000 3 C 2.536913 1.508251 0.000000 4 C 3.611857 2.506181 1.315681 0.000000 5 C 2.506181 3.611857 3.759955 4.387157 0.000000 6 C 1.508251 2.536913 3.067368 3.759955 1.315681 7 H 2.169914 1.084924 2.137768 2.633997 3.987373 8 H 2.156723 1.086974 2.130717 3.171380 4.501344 9 H 1.084924 2.169914 2.763746 3.987373 2.633997 10 H 1.086974 2.156723 3.455915 4.501344 3.171380 11 H 3.936334 2.766458 2.092441 1.074584 4.740028 12 H 4.480974 3.486480 2.091147 1.073288 4.919887 13 H 3.486480 4.480974 4.527623 4.919887 1.073288 14 H 2.766458 3.936334 3.953433 4.740028 1.074584 15 H 2.196280 2.822178 3.440575 3.847018 2.072302 16 H 2.822178 2.196280 1.076817 2.072302 3.847018 6 7 8 9 10 6 C 0.000000 7 H 2.763746 0.000000 8 H 3.455915 1.751025 0.000000 9 H 2.137768 3.060320 2.496656 0.000000 10 H 2.130717 2.496656 2.427596 1.751025 0.000000 11 H 3.953433 2.445982 3.467665 4.546956 4.676547 12 H 4.527623 3.704984 4.079832 4.693679 5.441361 13 H 2.091147 4.693679 5.441361 3.704984 4.079832 14 H 2.092441 4.546956 4.676547 2.445982 3.467665 15 H 1.076817 2.615928 3.794377 3.073172 2.557874 16 H 3.440575 3.073172 2.557874 2.615928 3.794377 11 12 13 14 15 11 H 0.000000 12 H 1.824461 0.000000 13 H 5.159992 5.361796 0.000000 14 H 5.289612 5.159992 1.824461 0.000000 15 H 3.742603 4.682147 2.415539 3.042092 0.000000 16 H 3.042092 2.415539 4.682147 3.742603 4.067278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256964 -0.731683 1.074769 2 6 0 -0.256964 0.731683 1.074769 3 6 0 0.256964 1.512004 -0.109207 4 6 0 -0.498929 2.136084 -0.986797 5 6 0 0.498929 -2.136084 -0.986797 6 6 0 -0.256964 -1.512004 -0.109207 7 1 0 -1.341875 0.735364 1.078479 8 1 0 0.073873 1.211548 1.992260 9 1 0 1.341875 -0.735364 1.078479 10 1 0 -0.073873 -1.211548 1.992260 11 1 0 -1.571377 2.127387 -0.919628 12 1 0 -0.078501 2.679749 -1.811186 13 1 0 0.078501 -2.679749 -1.811186 14 1 0 1.571377 -2.127387 -0.919628 15 1 0 -1.328454 -1.539772 -0.212512 16 1 0 1.328454 1.539772 -0.212512 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7402753 2.1879747 1.7845150 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7423013666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation_opt&freq_HF321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000156 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666936 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064984 -0.000020742 -0.000016532 2 6 -0.000064985 -0.000020738 0.000016532 3 6 0.000049078 0.000037631 0.000003950 4 6 -0.000028104 -0.000018579 -0.000008591 5 6 0.000028103 -0.000018581 0.000008591 6 6 -0.000049076 0.000037634 -0.000003950 7 1 -0.000006810 -0.000004258 0.000016813 8 1 -0.000019670 0.000016996 -0.000018870 9 1 0.000006810 -0.000004259 -0.000016813 10 1 0.000019671 0.000016995 0.000018870 11 1 0.000004423 -0.000001479 0.000004091 12 1 0.000000824 -0.000006923 -0.000003284 13 1 -0.000000824 -0.000006923 0.000003284 14 1 -0.000004423 -0.000001479 -0.000004091 15 1 0.000012905 -0.000002648 0.000010416 16 1 -0.000012906 -0.000002647 -0.000010416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064985 RMS 0.000022112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073602 RMS 0.000014033 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.34D-06 DEPred=-2.45D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.5837D-01 5.5040D-02 Trust test= 9.51D-01 RLast= 1.83D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00327 0.00663 0.01730 0.01870 Eigenvalues --- 0.03208 0.03208 0.03255 0.03452 0.04126 Eigenvalues --- 0.04686 0.05421 0.05467 0.09218 0.09227 Eigenvalues --- 0.12548 0.12760 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20059 0.21963 Eigenvalues --- 0.22000 0.22377 0.28111 0.31573 0.31878 Eigenvalues --- 0.35205 0.35360 0.35420 0.35468 0.36365 Eigenvalues --- 0.36383 0.36669 0.36671 0.36813 0.36815 Eigenvalues --- 0.63085 0.63144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.16516732D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88793 0.14402 0.01717 -0.10578 0.05666 Iteration 1 RMS(Cart)= 0.00203624 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 7.31D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93094 -0.00007 -0.00016 -0.00014 -0.00030 2.93064 R2 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R3 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 R4 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R5 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R6 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 R7 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R8 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R9 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 R10 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R11 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R12 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R13 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R15 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 A1 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A2 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A3 1.89197 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A4 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A5 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A6 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 A7 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A8 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A9 1.89197 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A10 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A11 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A12 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 A13 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A14 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A15 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 A16 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A17 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A18 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A19 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A20 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A21 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A22 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A23 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A24 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 D1 -1.12141 -0.00001 0.00121 0.00017 0.00138 -1.12003 D2 1.01372 0.00000 0.00131 0.00029 0.00160 1.01532 D3 3.05529 0.00000 0.00124 0.00038 0.00162 3.05691 D4 1.01372 0.00000 0.00131 0.00029 0.00160 1.01532 D5 -3.13433 0.00001 0.00141 0.00041 0.00182 -3.13252 D6 -1.09276 0.00001 0.00133 0.00050 0.00184 -1.09092 D7 3.05529 0.00000 0.00124 0.00038 0.00162 3.05691 D8 -1.09276 0.00001 0.00133 0.00050 0.00184 -1.09092 D9 0.94881 0.00001 0.00126 0.00060 0.00185 0.95067 D10 2.16119 0.00001 0.00182 0.00013 0.00195 2.16315 D11 -0.98120 0.00001 0.00192 0.00008 0.00200 -0.97920 D12 0.03038 0.00000 0.00173 0.00001 0.00174 0.03212 D13 -3.11202 0.00001 0.00183 -0.00004 0.00179 -3.11023 D14 -2.02461 -0.00001 0.00167 -0.00004 0.00163 -2.02298 D15 1.11618 -0.00001 0.00177 -0.00009 0.00168 1.11786 D16 2.16119 0.00001 0.00182 0.00013 0.00195 2.16315 D17 -0.98120 0.00001 0.00192 0.00008 0.00200 -0.97920 D18 0.03038 0.00000 0.00173 0.00001 0.00174 0.03212 D19 -3.11202 0.00001 0.00183 -0.00004 0.00179 -3.11023 D20 -2.02461 -0.00001 0.00167 -0.00004 0.00163 -2.02298 D21 1.11618 -0.00001 0.00177 -0.00009 0.00168 1.11786 D22 -0.00577 0.00001 -0.00009 0.00017 0.00007 -0.00569 D23 3.13900 0.00000 -0.00015 -0.00002 -0.00017 3.13883 D24 3.13666 0.00000 -0.00020 0.00022 0.00002 3.13668 D25 -0.00175 -0.00001 -0.00026 0.00003 -0.00022 -0.00198 D26 3.13900 0.00000 -0.00015 -0.00002 -0.00017 3.13883 D27 -0.00175 -0.00001 -0.00026 0.00003 -0.00022 -0.00198 D28 -0.00577 0.00001 -0.00009 0.00017 0.00007 -0.00569 D29 3.13666 0.00000 -0.00020 0.00022 0.00002 3.13668 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005844 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-1.007131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731110 -1.073178 -0.258430 2 6 0 0.731052 -1.073217 0.258430 3 6 0 1.512251 0.111257 -0.253111 4 6 0 2.136333 0.987228 0.504619 5 6 0 -2.136280 0.987343 -0.504619 6 6 0 -1.512245 0.111338 0.253111 7 1 0 0.732615 -1.077857 1.343368 8 1 0 1.211630 -1.990339 -0.072336 9 1 0 -0.732672 -1.077817 -1.343368 10 1 0 -1.211737 -1.990274 0.072336 11 1 0 2.127079 0.918219 1.576952 12 1 0 2.680757 1.811958 0.085860 13 1 0 -2.680659 1.812102 -0.085860 14 1 0 -2.127030 0.918333 -1.576952 15 1 0 -1.540574 0.216429 1.324423 16 1 0 1.540586 0.216346 -1.324423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550827 0.000000 3 C 2.536845 1.508286 0.000000 4 C 3.612443 2.506164 1.315659 0.000000 5 C 2.506164 3.612443 3.760660 4.390193 0.000000 6 C 1.508286 2.536845 3.066568 3.760660 1.315659 7 H 2.169854 1.084949 2.137889 2.634103 3.988817 8 H 2.156399 1.086956 2.130671 3.170782 4.501329 9 H 1.084949 2.169854 2.764460 3.988817 2.634103 10 H 1.086956 2.156399 3.455786 4.501329 3.170782 11 H 3.937453 2.766443 2.092447 1.074591 4.744887 12 H 4.481448 3.486454 2.091098 1.073283 4.922652 13 H 3.486454 4.481448 4.527841 4.922652 1.073283 14 H 2.766443 3.937453 3.955792 4.744887 1.074591 15 H 2.196302 2.821314 3.437938 3.845239 2.072335 16 H 2.821314 2.196302 1.076827 2.072335 3.845239 6 7 8 9 10 6 C 0.000000 7 H 2.764460 0.000000 8 H 3.455786 1.751084 0.000000 9 H 2.137889 3.060329 2.495702 0.000000 10 H 2.130671 2.495702 2.427682 1.751084 0.000000 11 H 3.955792 2.446101 3.466685 4.548693 4.676633 12 H 4.527841 3.705080 4.079316 4.695210 5.441384 13 H 2.091098 4.695210 5.441384 3.705080 4.079316 14 H 2.092447 4.548693 4.676633 2.446101 3.466685 15 H 1.076827 2.615898 3.794126 3.073254 2.558397 16 H 3.437938 3.073254 2.558397 2.615898 3.794126 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 H 5.165106 5.364165 0.000000 14 H 5.295711 5.165106 1.824469 0.000000 15 H 3.742721 4.679678 2.415547 3.042134 0.000000 16 H 3.042134 2.415547 4.679678 3.742721 4.063242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256696 -0.731692 1.074539 2 6 0 -0.256696 0.731692 1.074539 3 6 0 0.256696 1.511644 -0.109956 4 6 0 -0.499553 2.137497 -0.985943 5 6 0 0.499553 -2.137497 -0.985943 6 6 0 -0.256696 -1.511644 -0.109956 7 1 0 -1.341627 0.735826 1.079179 8 1 0 0.075208 1.211509 1.991648 9 1 0 1.341627 -0.735826 1.079179 10 1 0 -0.075208 -1.211509 1.991648 11 1 0 -1.571905 2.130787 -0.916934 12 1 0 -0.079504 2.680904 -1.810688 13 1 0 0.079504 -2.680904 -1.810688 14 1 0 1.571905 -2.130787 -0.916934 15 1 0 -1.328072 -1.537436 -0.215045 16 1 0 1.328072 1.537436 -0.215045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449179 2.1864934 1.7838573 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7374786269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation_opt&freq_HF321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009819 -0.000009185 0.000005020 2 6 -0.000009820 -0.000009185 -0.000005020 3 6 0.000011621 0.000011731 0.000004641 4 6 0.000003882 -0.000004245 0.000000030 5 6 -0.000003882 -0.000004245 -0.000000030 6 6 -0.000011620 0.000011731 -0.000004641 7 1 0.000000804 0.000002724 -0.000004144 8 1 0.000003859 -0.000000702 -0.000000573 9 1 -0.000000804 0.000002724 0.000004144 10 1 -0.000003859 -0.000000702 0.000000573 11 1 -0.000001921 0.000001600 -0.000000794 12 1 -0.000000781 0.000002301 0.000000112 13 1 0.000000781 0.000002301 -0.000000112 14 1 0.000001921 0.000001600 0.000000794 15 1 0.000003659 -0.000004225 -0.000000478 16 1 -0.000003659 -0.000004225 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011731 RMS 0.000005076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008844 RMS 0.000003084 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.51D-08 DEPred=-1.01D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 8.08D-03 DXMaxT set to 5.10D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00151 0.00327 0.00663 0.01730 0.01858 Eigenvalues --- 0.03208 0.03208 0.03260 0.03457 0.04126 Eigenvalues --- 0.04974 0.05421 0.05438 0.09227 0.09352 Eigenvalues --- 0.12560 0.12760 0.15752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.20084 0.21963 Eigenvalues --- 0.22000 0.22511 0.28147 0.31573 0.31998 Eigenvalues --- 0.35205 0.35357 0.35420 0.35733 0.36365 Eigenvalues --- 0.36417 0.36669 0.36687 0.36813 0.36843 Eigenvalues --- 0.63085 0.63178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42635707D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93172 0.07742 -0.01498 0.00775 -0.00191 Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.36D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93064 0.00000 0.00001 -0.00001 0.00000 2.93064 R2 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R3 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R4 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R5 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R6 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R8 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A2 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A3 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A4 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A5 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A6 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 A7 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A8 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A9 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A10 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A11 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A12 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 A13 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A14 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A15 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 A16 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A17 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A20 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A21 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A22 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A23 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A24 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 D1 -1.12003 0.00000 0.00013 -0.00008 0.00005 -1.11998 D2 1.01532 0.00000 0.00011 -0.00008 0.00003 1.01535 D3 3.05691 0.00000 0.00010 -0.00006 0.00004 3.05695 D4 1.01532 0.00000 0.00011 -0.00008 0.00003 1.01535 D5 -3.13252 0.00000 0.00008 -0.00008 0.00000 -3.13251 D6 -1.09092 0.00000 0.00008 -0.00006 0.00002 -1.09091 D7 3.05691 0.00000 0.00010 -0.00006 0.00004 3.05695 D8 -1.09092 0.00000 0.00008 -0.00006 0.00002 -1.09091 D9 0.95067 0.00000 0.00008 -0.00004 0.00003 0.95070 D10 2.16315 0.00000 -0.00001 0.00000 -0.00001 2.16314 D11 -0.97920 0.00000 -0.00002 0.00004 0.00002 -0.97918 D12 0.03212 0.00000 0.00001 -0.00002 0.00000 0.03211 D13 -3.11023 0.00000 0.00000 0.00003 0.00003 -3.11020 D14 -2.02298 0.00000 0.00002 0.00000 0.00002 -2.02295 D15 1.11786 0.00000 0.00001 0.00004 0.00005 1.11792 D16 2.16315 0.00000 -0.00001 0.00000 -0.00001 2.16314 D17 -0.97920 0.00000 -0.00002 0.00004 0.00002 -0.97918 D18 0.03212 0.00000 0.00001 -0.00002 0.00000 0.03211 D19 -3.11023 0.00000 0.00000 0.00003 0.00003 -3.11020 D20 -2.02298 0.00000 0.00002 0.00000 0.00002 -2.02295 D21 1.11786 0.00000 0.00001 0.00004 0.00005 1.11792 D22 -0.00569 0.00000 -0.00004 0.00000 -0.00004 -0.00573 D23 3.13883 0.00000 0.00002 0.00004 0.00005 3.13888 D24 3.13668 0.00000 -0.00002 -0.00005 -0.00007 3.13662 D25 -0.00198 0.00000 0.00003 -0.00001 0.00002 -0.00196 D26 3.13883 0.00000 0.00002 0.00004 0.00005 3.13888 D27 -0.00198 0.00000 0.00003 -0.00001 0.00002 -0.00196 D28 -0.00569 0.00000 -0.00004 0.00000 -0.00004 -0.00573 D29 3.13668 0.00000 -0.00002 -0.00005 -0.00007 3.13662 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.866357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,10) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(2,8) 1.087 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3157 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0412 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5503 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.3884 -DE/DX = 0.0 ! ! A4 A(6,1,9) 109.9843 -DE/DX = 0.0 ! ! A5 A(6,1,10) 109.2934 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.461 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0412 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5503 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.3884 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.9843 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.2934 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.461 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.9749 -DE/DX = 0.0 ! ! A14 A(2,3,16) 115.3208 -DE/DX = 0.0 ! ! A15 A(4,3,16) 119.7043 -DE/DX = 0.0 ! ! A16 A(3,4,11) 121.8623 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.8381 -DE/DX = 0.0 ! ! A18 A(11,4,12) 116.2994 -DE/DX = 0.0 ! ! A19 A(6,5,13) 121.8381 -DE/DX = 0.0 ! ! A20 A(6,5,14) 121.8623 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2994 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9749 -DE/DX = 0.0 ! ! A23 A(1,6,15) 115.3208 -DE/DX = 0.0 ! ! A24 A(5,6,15) 119.7043 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.173 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 58.1735 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) 175.1481 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 58.1735 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -179.48 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -62.5054 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 175.1481 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -62.5054 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 54.4692 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 123.9391 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -56.104 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) 1.8401 -DE/DX = 0.0 ! ! D13 D(9,1,6,15) -178.203 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) -115.908 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 64.0489 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 123.9391 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -56.104 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 1.8401 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) -178.203 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) -115.908 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 64.0489 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -0.3261 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 179.8419 -DE/DX = 0.0 ! ! D24 D(16,3,4,11) 179.7187 -DE/DX = 0.0 ! ! D25 D(16,3,4,12) -0.1133 -DE/DX = 0.0 ! ! D26 D(13,5,6,1) 179.8419 -DE/DX = 0.0 ! ! D27 D(13,5,6,15) -0.1133 -DE/DX = 0.0 ! ! D28 D(14,5,6,1) -0.3261 -DE/DX = 0.0 ! ! D29 D(14,5,6,15) 179.7187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731110 -1.073178 -0.258430 2 6 0 0.731052 -1.073217 0.258430 3 6 0 1.512251 0.111257 -0.253111 4 6 0 2.136333 0.987228 0.504619 5 6 0 -2.136280 0.987343 -0.504619 6 6 0 -1.512245 0.111338 0.253111 7 1 0 0.732615 -1.077857 1.343368 8 1 0 1.211630 -1.990339 -0.072336 9 1 0 -0.732672 -1.077817 -1.343368 10 1 0 -1.211737 -1.990274 0.072336 11 1 0 2.127079 0.918219 1.576952 12 1 0 2.680757 1.811958 0.085860 13 1 0 -2.680659 1.812102 -0.085860 14 1 0 -2.127030 0.918333 -1.576952 15 1 0 -1.540574 0.216429 1.324423 16 1 0 1.540586 0.216346 -1.324423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550827 0.000000 3 C 2.536845 1.508286 0.000000 4 C 3.612443 2.506164 1.315659 0.000000 5 C 2.506164 3.612443 3.760660 4.390193 0.000000 6 C 1.508286 2.536845 3.066568 3.760660 1.315659 7 H 2.169854 1.084949 2.137889 2.634103 3.988817 8 H 2.156399 1.086956 2.130671 3.170782 4.501329 9 H 1.084949 2.169854 2.764460 3.988817 2.634103 10 H 1.086956 2.156399 3.455786 4.501329 3.170782 11 H 3.937453 2.766443 2.092447 1.074591 4.744887 12 H 4.481448 3.486454 2.091098 1.073283 4.922652 13 H 3.486454 4.481448 4.527841 4.922652 1.073283 14 H 2.766443 3.937453 3.955792 4.744887 1.074591 15 H 2.196302 2.821314 3.437938 3.845239 2.072335 16 H 2.821314 2.196302 1.076827 2.072335 3.845239 6 7 8 9 10 6 C 0.000000 7 H 2.764460 0.000000 8 H 3.455786 1.751084 0.000000 9 H 2.137889 3.060329 2.495702 0.000000 10 H 2.130671 2.495702 2.427682 1.751084 0.000000 11 H 3.955792 2.446101 3.466685 4.548693 4.676633 12 H 4.527841 3.705080 4.079316 4.695210 5.441384 13 H 2.091098 4.695210 5.441384 3.705080 4.079316 14 H 2.092447 4.548693 4.676633 2.446101 3.466685 15 H 1.076827 2.615898 3.794126 3.073254 2.558397 16 H 3.437938 3.073254 2.558397 2.615898 3.794126 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 H 5.165106 5.364165 0.000000 14 H 5.295711 5.165106 1.824469 0.000000 15 H 3.742721 4.679678 2.415547 3.042134 0.000000 16 H 3.042134 2.415547 4.679678 3.742721 4.063242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256696 -0.731692 1.074539 2 6 0 -0.256696 0.731692 1.074539 3 6 0 0.256696 1.511644 -0.109956 4 6 0 -0.499553 2.137497 -0.985943 5 6 0 0.499553 -2.137497 -0.985943 6 6 0 -0.256696 -1.511644 -0.109956 7 1 0 -1.341627 0.735826 1.079179 8 1 0 0.075208 1.211509 1.991648 9 1 0 1.341627 -0.735826 1.079179 10 1 0 -0.075208 -1.211509 1.991648 11 1 0 -1.571905 2.130787 -0.916934 12 1 0 -0.079504 2.680904 -1.810688 13 1 0 0.079504 -2.680904 -1.810688 14 1 0 1.571905 -2.130787 -0.916934 15 1 0 -1.328072 -1.537436 -0.215045 16 1 0 1.328072 1.537436 -0.215045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449179 2.1864934 1.7838573 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65844 Alpha virt. eigenvalues -- 1.72968 1.76960 1.97846 2.18685 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458648 0.248422 -0.090304 0.000848 -0.078351 0.267073 2 C 0.248422 5.458648 0.267073 -0.078351 0.000848 -0.090304 3 C -0.090304 0.267073 5.266751 0.549008 0.000696 0.001764 4 C 0.000848 -0.078351 0.549008 5.187660 -0.000064 0.000696 5 C -0.078351 0.000848 0.000696 -0.000064 5.187660 0.549008 6 C 0.267073 -0.090304 0.001764 0.000696 0.549008 5.266751 7 H -0.041198 0.391224 -0.050526 0.001954 0.000080 -0.001258 8 H -0.045027 0.387701 -0.048816 0.000533 -0.000049 0.003923 9 H 0.391224 -0.041198 -0.001258 0.000080 0.001954 -0.050526 10 H 0.387701 -0.045027 0.003923 -0.000049 0.000533 -0.048816 11 H 0.000001 -0.001964 -0.055068 0.399978 0.000000 0.000027 12 H -0.000071 0.002631 -0.051146 0.396374 0.000004 0.000006 13 H 0.002631 -0.000071 0.000006 0.000004 0.396374 -0.051146 14 H -0.001964 0.000001 0.000027 0.000000 0.399978 -0.055068 15 H -0.041259 -0.000405 0.000186 0.000060 -0.040206 0.398153 16 H -0.000405 -0.041259 0.398153 -0.040206 0.000060 0.000186 7 8 9 10 11 12 1 C -0.041198 -0.045027 0.391224 0.387701 0.000001 -0.000071 2 C 0.391224 0.387701 -0.041198 -0.045027 -0.001964 0.002631 3 C -0.050526 -0.048816 -0.001258 0.003923 -0.055068 -0.051146 4 C 0.001954 0.000533 0.000080 -0.000049 0.399978 0.396374 5 C 0.000080 -0.000049 0.001954 0.000533 0.000000 0.000004 6 C -0.001258 0.003923 -0.050526 -0.048816 0.000027 0.000006 7 H 0.501003 -0.023224 0.002908 -0.001294 0.002358 0.000056 8 H -0.023224 0.503813 -0.001294 -0.001409 0.000080 -0.000064 9 H 0.002908 -0.001294 0.501003 -0.023224 0.000004 0.000001 10 H -0.001294 -0.001409 -0.023224 0.503813 0.000000 0.000001 11 H 0.002358 0.000080 0.000004 0.000000 0.472003 -0.021818 12 H 0.000056 -0.000064 0.000001 0.000001 -0.021818 0.467188 13 H 0.000001 0.000001 0.000056 -0.000064 0.000000 0.000000 14 H 0.000004 0.000000 0.002358 0.000080 0.000000 0.000000 15 H 0.001946 -0.000024 0.002267 -0.000154 0.000028 0.000001 16 H 0.002267 -0.000154 0.001946 -0.000024 0.002328 -0.002165 13 14 15 16 1 C 0.002631 -0.001964 -0.041259 -0.000405 2 C -0.000071 0.000001 -0.000405 -0.041259 3 C 0.000006 0.000027 0.000186 0.398153 4 C 0.000004 0.000000 0.000060 -0.040206 5 C 0.396374 0.399978 -0.040206 0.000060 6 C -0.051146 -0.055068 0.398153 0.000186 7 H 0.000001 0.000004 0.001946 0.002267 8 H 0.000001 0.000000 -0.000024 -0.000154 9 H 0.000056 0.002358 0.002267 0.001946 10 H -0.000064 0.000080 -0.000154 -0.000024 11 H 0.000000 0.000000 0.000028 0.002328 12 H 0.000000 0.000000 0.000001 -0.002165 13 H 0.467188 -0.021818 -0.002165 0.000001 14 H -0.021818 0.472003 0.002328 0.000028 15 H -0.002165 0.002328 0.461016 0.000019 16 H 0.000001 0.000028 0.000019 0.461016 Mulliken charges: 1 1 C -0.457970 2 C -0.457970 3 C -0.190467 4 C -0.418525 5 C -0.418525 6 C -0.190467 7 H 0.213698 8 H 0.224010 9 H 0.213698 10 H 0.224010 11 H 0.202042 12 H 0.209003 13 H 0.209003 14 H 0.202042 15 H 0.218209 16 H 0.218209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 C -0.020262 3 C 0.027742 4 C -0.007480 5 C -0.007480 6 C 0.027742 Electronic spatial extent (au): = 735.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.8000 ZZ= -38.3911 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9690 ZZ= 0.4399 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2402 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1574 XYZ= 0.7344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9650 YYYY= -702.8653 ZZZZ= -250.2864 XXXY= 34.7288 XXXZ= 0.0000 YYYX= 40.9877 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1834 XXZZ= -62.3051 YYZZ= -134.0330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5281 N-N= 2.187374786269D+02 E-N=-9.757260345272D+02 KE= 2.312793362648D+02 Symmetry A KE= 1.166988642970D+02 Symmetry B KE= 1.145804719677D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|ZH2613|19-Jan-2016 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-0.7311099789,-1.0731776287,-0.2584302587|C,0. 7310522927,-1.0732169833,0.2584300262|C,1.5122510366,0.111257259,-0.25 31113167|C,2.1363334177,0.9872278608,0.5046194022|C,-2.1362803447,0.98 73428052,-0.5046191882|C,-1.5122450514,0.1113384935,0.2531113408|H,0.7 326145361,-1.0778569266,1.3433676992|H,1.2116302824,-1.9903387835,-0.0 723360118|H,-0.7326724717,-1.0778172529,-1.3433679328|H,-1.2117372669, -1.9902736664,0.0723355805|H,2.1270789883,0.9182185408,1.5769523971|H, 2.6807567614,1.8119583412,0.0858600323|H,-2.680659355,1.8121024586,-0. 0858596396|H,-2.1270296248,0.9183332203,-1.576952198|H,-1.5405743064,0 .2164287305,1.3244234451|H,1.5405859406,0.2163462051,-1.3244233982||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=1.748e-009|RMSF=5 .076e-006|Dipole=-0.000004,-0.1497131,0.|Quadrupole=-2.2068018,0.32705 51,1.8797467,0.0000681,-0.1279086,0.0000033|PG=C02 [X(C6H10)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 19:43:28 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation_opt&freq_HF321g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7311099789,-1.0731776287,-0.2584302587 C,0,0.7310522927,-1.0732169833,0.2584300262 C,0,1.5122510366,0.111257259,-0.2531113167 C,0,2.1363334177,0.9872278608,0.5046194022 C,0,-2.1362803447,0.9873428052,-0.5046191882 C,0,-1.5122450514,0.1113384935,0.2531113408 H,0,0.7326145361,-1.0778569266,1.3433676992 H,0,1.2116302824,-1.9903387835,-0.0723360118 H,0,-0.7326724717,-1.0778172529,-1.3433679328 H,0,-1.2117372669,-1.9902736664,0.0723355805 H,0,2.1270789883,0.9182185408,1.5769523971 H,0,2.6807567614,1.8119583412,0.0858600323 H,0,-2.680659355,1.8121024586,-0.0858596396 H,0,-2.1270296248,0.9183332203,-1.576952198 H,0,-1.5405743064,0.2164287305,1.3244234451 H,0,1.5405859406,0.2163462051,-1.3244233982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5083 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.087 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3157 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0733 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3157 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0733 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0768 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.0412 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5503 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 108.3884 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 109.9843 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 109.2934 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.461 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0412 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.5503 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.3884 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.9843 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.2934 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 107.461 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.9749 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 115.3208 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 119.7043 calculate D2E/DX2 analytically ! ! A16 A(3,4,11) 121.8623 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 121.8381 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 116.2994 calculate D2E/DX2 analytically ! ! A19 A(6,5,13) 121.8381 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 121.8623 calculate D2E/DX2 analytically ! ! A21 A(13,5,14) 116.2994 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 124.9749 calculate D2E/DX2 analytically ! ! A23 A(1,6,15) 115.3208 calculate D2E/DX2 analytically ! ! A24 A(5,6,15) 119.7043 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.173 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 58.1735 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) 175.1481 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 58.1735 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -179.48 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -62.5054 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 175.1481 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -62.5054 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 54.4692 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 123.9391 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -56.104 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,5) 1.8401 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,15) -178.203 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,5) -115.908 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) 64.0489 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 123.9391 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -56.104 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 1.8401 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,16) -178.203 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) -115.908 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 64.0489 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -0.3261 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 179.8419 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,11) 179.7187 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,12) -0.1133 calculate D2E/DX2 analytically ! ! D26 D(13,5,6,1) 179.8419 calculate D2E/DX2 analytically ! ! D27 D(13,5,6,15) -0.1133 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,1) -0.3261 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,15) 179.7187 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731110 -1.073178 -0.258430 2 6 0 0.731052 -1.073217 0.258430 3 6 0 1.512251 0.111257 -0.253111 4 6 0 2.136333 0.987228 0.504619 5 6 0 -2.136280 0.987343 -0.504619 6 6 0 -1.512245 0.111338 0.253111 7 1 0 0.732615 -1.077857 1.343368 8 1 0 1.211630 -1.990339 -0.072336 9 1 0 -0.732672 -1.077817 -1.343368 10 1 0 -1.211737 -1.990274 0.072336 11 1 0 2.127079 0.918219 1.576952 12 1 0 2.680757 1.811958 0.085860 13 1 0 -2.680659 1.812102 -0.085860 14 1 0 -2.127030 0.918333 -1.576952 15 1 0 -1.540574 0.216429 1.324423 16 1 0 1.540586 0.216346 -1.324423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550827 0.000000 3 C 2.536845 1.508286 0.000000 4 C 3.612443 2.506164 1.315659 0.000000 5 C 2.506164 3.612443 3.760660 4.390193 0.000000 6 C 1.508286 2.536845 3.066568 3.760660 1.315659 7 H 2.169854 1.084949 2.137889 2.634103 3.988817 8 H 2.156399 1.086956 2.130671 3.170782 4.501329 9 H 1.084949 2.169854 2.764460 3.988817 2.634103 10 H 1.086956 2.156399 3.455786 4.501329 3.170782 11 H 3.937453 2.766443 2.092447 1.074591 4.744887 12 H 4.481448 3.486454 2.091098 1.073283 4.922652 13 H 3.486454 4.481448 4.527841 4.922652 1.073283 14 H 2.766443 3.937453 3.955792 4.744887 1.074591 15 H 2.196302 2.821314 3.437938 3.845239 2.072335 16 H 2.821314 2.196302 1.076827 2.072335 3.845239 6 7 8 9 10 6 C 0.000000 7 H 2.764460 0.000000 8 H 3.455786 1.751084 0.000000 9 H 2.137889 3.060329 2.495702 0.000000 10 H 2.130671 2.495702 2.427682 1.751084 0.000000 11 H 3.955792 2.446101 3.466685 4.548693 4.676633 12 H 4.527841 3.705080 4.079316 4.695210 5.441384 13 H 2.091098 4.695210 5.441384 3.705080 4.079316 14 H 2.092447 4.548693 4.676633 2.446101 3.466685 15 H 1.076827 2.615898 3.794126 3.073254 2.558397 16 H 3.437938 3.073254 2.558397 2.615898 3.794126 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 H 5.165106 5.364165 0.000000 14 H 5.295711 5.165106 1.824469 0.000000 15 H 3.742721 4.679678 2.415547 3.042134 0.000000 16 H 3.042134 2.415547 4.679678 3.742721 4.063242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256696 -0.731692 1.074539 2 6 0 -0.256696 0.731692 1.074539 3 6 0 0.256696 1.511644 -0.109956 4 6 0 -0.499553 2.137497 -0.985943 5 6 0 0.499553 -2.137497 -0.985943 6 6 0 -0.256696 -1.511644 -0.109956 7 1 0 -1.341627 0.735826 1.079179 8 1 0 0.075208 1.211509 1.991648 9 1 0 1.341627 -0.735826 1.079179 10 1 0 -0.075208 -1.211509 1.991648 11 1 0 -1.571905 2.130787 -0.916934 12 1 0 -0.079504 2.680904 -1.810688 13 1 0 0.079504 -2.680904 -1.810688 14 1 0 1.571905 -2.130787 -0.916934 15 1 0 -1.328072 -1.537436 -0.215045 16 1 0 1.328072 1.537436 -0.215045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449179 2.1864934 1.7838573 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7374786269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\IRC\geo43_IRC_optimisation_opt&freq_HF321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.45D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+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= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 9.69D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 5.87D-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= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.59D-02 4.81D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.52D-03 1.03D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.12D-05 1.60D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.13D-06 1.52D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.36D-08 1.35D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.43D-11 1.36D-06. 18 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.63D-13 8.37D-08. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 4.33D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65844 Alpha virt. eigenvalues -- 1.72968 1.76960 1.97846 2.18685 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458648 0.248422 -0.090304 0.000848 -0.078351 0.267073 2 C 0.248422 5.458648 0.267073 -0.078351 0.000848 -0.090304 3 C -0.090304 0.267073 5.266751 0.549008 0.000696 0.001764 4 C 0.000848 -0.078351 0.549008 5.187660 -0.000064 0.000696 5 C -0.078351 0.000848 0.000696 -0.000064 5.187660 0.549008 6 C 0.267073 -0.090304 0.001764 0.000696 0.549008 5.266751 7 H -0.041198 0.391224 -0.050526 0.001954 0.000080 -0.001258 8 H -0.045027 0.387701 -0.048816 0.000533 -0.000049 0.003923 9 H 0.391224 -0.041198 -0.001258 0.000080 0.001954 -0.050526 10 H 0.387701 -0.045027 0.003923 -0.000049 0.000533 -0.048816 11 H 0.000001 -0.001964 -0.055068 0.399978 0.000000 0.000027 12 H -0.000071 0.002631 -0.051146 0.396374 0.000004 0.000006 13 H 0.002631 -0.000071 0.000006 0.000004 0.396374 -0.051146 14 H -0.001964 0.000001 0.000027 0.000000 0.399978 -0.055068 15 H -0.041259 -0.000405 0.000186 0.000060 -0.040206 0.398153 16 H -0.000405 -0.041259 0.398153 -0.040206 0.000060 0.000186 7 8 9 10 11 12 1 C -0.041198 -0.045027 0.391224 0.387701 0.000001 -0.000071 2 C 0.391224 0.387701 -0.041198 -0.045027 -0.001964 0.002631 3 C -0.050526 -0.048816 -0.001258 0.003923 -0.055068 -0.051146 4 C 0.001954 0.000533 0.000080 -0.000049 0.399978 0.396374 5 C 0.000080 -0.000049 0.001954 0.000533 0.000000 0.000004 6 C -0.001258 0.003923 -0.050526 -0.048816 0.000027 0.000006 7 H 0.501003 -0.023224 0.002908 -0.001294 0.002358 0.000056 8 H -0.023224 0.503813 -0.001294 -0.001409 0.000080 -0.000064 9 H 0.002908 -0.001294 0.501003 -0.023224 0.000004 0.000001 10 H -0.001294 -0.001409 -0.023224 0.503813 0.000000 0.000001 11 H 0.002358 0.000080 0.000004 0.000000 0.472003 -0.021818 12 H 0.000056 -0.000064 0.000001 0.000001 -0.021818 0.467188 13 H 0.000001 0.000001 0.000056 -0.000064 0.000000 0.000000 14 H 0.000004 0.000000 0.002358 0.000080 0.000000 0.000000 15 H 0.001946 -0.000024 0.002267 -0.000154 0.000028 0.000001 16 H 0.002267 -0.000154 0.001946 -0.000024 0.002328 -0.002165 13 14 15 16 1 C 0.002631 -0.001964 -0.041259 -0.000405 2 C -0.000071 0.000001 -0.000405 -0.041259 3 C 0.000006 0.000027 0.000186 0.398153 4 C 0.000004 0.000000 0.000060 -0.040206 5 C 0.396374 0.399978 -0.040206 0.000060 6 C -0.051146 -0.055068 0.398153 0.000186 7 H 0.000001 0.000004 0.001946 0.002267 8 H 0.000001 0.000000 -0.000024 -0.000154 9 H 0.000056 0.002358 0.002267 0.001946 10 H -0.000064 0.000080 -0.000154 -0.000024 11 H 0.000000 0.000000 0.000028 0.002328 12 H 0.000000 0.000000 0.000001 -0.002165 13 H 0.467188 -0.021818 -0.002165 0.000001 14 H -0.021818 0.472003 0.002328 0.000028 15 H -0.002165 0.002328 0.461016 0.000019 16 H 0.000001 0.000028 0.000019 0.461016 Mulliken charges: 1 1 C -0.457970 2 C -0.457970 3 C -0.190467 4 C -0.418525 5 C -0.418525 6 C -0.190467 7 H 0.213698 8 H 0.224010 9 H 0.213698 10 H 0.224010 11 H 0.202042 12 H 0.209003 13 H 0.209003 14 H 0.202042 15 H 0.218209 16 H 0.218209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 C -0.020262 3 C 0.027742 4 C -0.007480 5 C -0.007480 6 C 0.027742 APT charges: 1 1 C 0.101871 2 C 0.101871 3 C 0.012785 4 C -0.133331 5 C -0.133331 6 C 0.012785 7 H -0.020669 8 H -0.042522 9 H -0.020669 10 H -0.042522 11 H 0.035500 12 H 0.032792 13 H 0.032792 14 H 0.035500 15 H 0.013575 16 H 0.013575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038679 2 C 0.038679 3 C 0.026361 4 C -0.065040 5 C -0.065040 6 C 0.026361 Electronic spatial extent (au): = 735.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.8000 ZZ= -38.3911 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9690 ZZ= 0.4399 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2402 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1574 XYZ= 0.7344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9650 YYYY= -702.8653 ZZZZ= -250.2864 XXXY= 34.7288 XXXZ= 0.0000 YYYX= 40.9877 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1834 XXZZ= -62.3051 YYZZ= -134.0330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5281 N-N= 2.187374786269D+02 E-N=-9.757260343737D+02 KE= 2.312793362083D+02 Symmetry A KE= 1.166988642686D+02 Symmetry B KE= 1.145804719397D+02 Exact polarizability: 56.401 -9.131 52.092 0.000 0.000 59.712 Approx polarizability: 52.520 -6.861 38.203 0.000 0.000 50.328 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5424 -0.4984 -0.2965 0.0052 0.0075 0.0403 Low frequencies --- 63.6351 98.2081 113.3858 Diagonal vibrational polarizability: 0.5936553 4.1687383 2.1096796 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2797935 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 B A Frequencies -- 63.6351 98.2081 113.3858 Red. masses -- 2.4698 2.2027 2.1779 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1676 6.2219 4.3556 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 -0.03 -0.03 0.07 0.10 0.03 -0.07 2 6 0.02 0.01 -0.04 -0.03 -0.03 -0.07 -0.10 -0.03 -0.07 3 6 -0.03 -0.01 -0.08 -0.01 -0.12 -0.12 -0.01 0.13 0.07 4 6 -0.06 0.20 0.11 0.03 0.13 0.03 0.06 0.12 0.00 5 6 0.06 -0.20 0.11 0.03 0.13 -0.03 -0.06 -0.12 0.00 6 6 0.03 0.01 -0.08 -0.01 -0.12 0.12 0.01 -0.13 0.07 7 1 0.02 0.04 0.03 -0.03 -0.02 -0.08 -0.10 -0.17 -0.22 8 1 0.09 0.01 -0.06 -0.03 0.05 -0.10 -0.29 -0.04 0.01 9 1 -0.02 -0.04 0.03 -0.03 -0.02 0.08 0.10 0.17 -0.22 10 1 -0.09 -0.01 -0.06 -0.03 0.05 0.10 0.29 0.04 0.01 11 1 -0.05 0.40 0.29 0.04 0.40 0.18 0.05 -0.02 -0.18 12 1 -0.10 0.20 0.08 0.05 0.08 0.01 0.13 0.25 0.13 13 1 0.10 -0.20 0.08 0.05 0.08 -0.01 -0.13 -0.25 0.13 14 1 0.05 -0.40 0.29 0.04 0.40 -0.18 -0.05 0.02 -0.18 15 1 0.04 0.21 -0.26 -0.01 -0.38 0.27 0.00 -0.28 0.25 16 1 -0.04 -0.21 -0.26 -0.01 -0.38 -0.27 0.00 0.28 0.25 4 5 6 A B A Frequencies -- 289.7643 386.6307 465.5227 Red. masses -- 2.1465 1.7107 2.1417 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8049 0.4526 Raman Activ -- 3.3583 2.1889 5.1090 Depolar (P) -- 0.7404 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.03 0.02 -0.07 0.13 0.03 0.05 -0.10 2 6 -0.13 -0.05 0.03 0.02 -0.07 -0.13 -0.03 -0.05 -0.10 3 6 -0.08 -0.14 0.00 0.06 0.04 -0.06 0.13 -0.06 -0.01 4 6 0.06 -0.01 -0.02 -0.05 0.02 0.02 -0.02 -0.08 0.11 5 6 -0.06 0.01 -0.02 -0.05 0.02 -0.02 0.02 0.08 0.11 6 6 0.08 0.14 0.00 0.06 0.04 0.06 -0.13 0.06 -0.01 7 1 -0.13 -0.23 -0.08 0.02 -0.17 -0.33 -0.03 -0.11 -0.37 8 1 -0.28 0.06 0.03 -0.22 0.03 -0.09 -0.28 -0.02 -0.02 9 1 0.13 0.23 -0.08 0.02 -0.17 0.33 0.03 0.11 -0.37 10 1 0.28 -0.06 0.03 -0.22 0.03 0.09 0.28 0.02 -0.02 11 1 0.06 0.26 -0.03 -0.05 -0.25 -0.02 0.00 -0.21 0.31 12 1 0.21 -0.14 -0.04 -0.16 0.28 0.13 -0.23 0.01 0.07 13 1 -0.21 0.14 -0.04 -0.16 0.28 -0.13 0.23 -0.01 0.07 14 1 -0.06 -0.26 -0.03 -0.05 -0.25 0.02 0.00 0.21 0.31 15 1 0.08 0.38 -0.03 0.06 0.28 -0.04 -0.12 0.05 -0.03 16 1 -0.08 -0.38 -0.03 0.06 0.28 0.04 0.12 -0.05 -0.03 7 8 9 B A B Frequencies -- 483.6938 683.0850 729.2743 Red. masses -- 2.0143 1.4802 1.4004 Frc consts -- 0.2777 0.4069 0.4388 IR Inten -- 0.2448 8.0816 17.3762 Raman Activ -- 5.1386 22.6647 0.3655 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 0.01 0.02 -0.05 0.02 0.05 -0.06 -0.01 2 6 -0.06 0.11 -0.01 -0.02 0.05 0.02 0.05 -0.06 0.01 3 6 0.11 -0.01 0.02 0.03 0.12 0.04 -0.01 0.09 0.03 4 6 -0.02 -0.08 0.10 -0.01 0.00 -0.03 -0.02 0.01 -0.04 5 6 -0.02 -0.08 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.04 6 6 0.11 -0.01 -0.02 -0.03 -0.12 0.04 -0.01 0.09 -0.03 7 1 -0.06 0.13 -0.24 -0.02 -0.01 -0.13 0.04 -0.28 -0.21 8 1 -0.23 0.09 0.06 -0.17 -0.04 0.12 -0.25 -0.09 0.13 9 1 -0.06 0.13 0.24 0.02 0.01 -0.13 0.04 -0.28 0.21 10 1 -0.23 0.09 -0.06 0.17 0.04 0.12 -0.25 -0.09 -0.13 11 1 0.00 -0.05 0.39 0.00 0.24 0.21 -0.01 0.26 0.06 12 1 -0.23 -0.21 -0.09 -0.08 -0.39 -0.33 0.02 -0.32 -0.25 13 1 -0.23 -0.21 0.09 0.08 0.39 -0.33 0.02 -0.32 0.25 14 1 0.00 -0.05 -0.39 0.00 -0.24 0.21 -0.01 0.26 -0.06 15 1 0.10 -0.18 0.09 -0.02 0.14 -0.16 -0.02 -0.08 0.16 16 1 0.10 -0.18 -0.09 0.02 -0.14 -0.16 -0.02 -0.08 -0.16 10 11 12 A B A Frequencies -- 878.1900 929.0048 1050.9499 Red. masses -- 2.3744 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4115 2.9394 Raman Activ -- 15.7787 2.9064 2.2357 Depolar (P) -- 0.2008 0.7500 0.2655 Depolar (U) -- 0.3344 0.8571 0.4196 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.17 0.10 0.10 0.05 0.11 -0.02 -0.03 2 6 -0.05 0.08 0.17 0.10 0.10 -0.05 -0.11 0.02 -0.03 3 6 0.07 -0.01 -0.12 -0.09 -0.07 0.06 0.01 0.01 0.00 4 6 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.04 0.02 -0.02 5 6 0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.04 -0.02 -0.02 6 6 -0.07 0.01 -0.12 -0.09 -0.07 -0.06 -0.01 -0.01 0.00 7 1 -0.05 -0.02 -0.12 0.09 -0.20 -0.24 -0.10 0.04 0.33 8 1 -0.32 0.34 0.13 -0.22 0.30 -0.04 0.23 -0.01 -0.12 9 1 0.05 0.02 -0.12 0.09 -0.20 0.24 0.10 -0.04 0.33 10 1 0.32 -0.34 0.13 -0.22 0.30 0.04 -0.23 0.01 -0.12 11 1 0.00 -0.17 0.02 -0.02 0.10 -0.21 0.06 -0.18 0.27 12 1 -0.19 0.31 0.02 0.30 -0.04 0.22 -0.28 0.06 -0.15 13 1 0.19 -0.31 0.02 0.30 -0.04 -0.22 0.28 -0.06 -0.15 14 1 0.00 0.17 0.02 -0.02 0.10 0.21 -0.06 0.18 0.27 15 1 -0.08 -0.11 -0.05 -0.10 0.01 -0.02 -0.03 0.14 0.24 16 1 0.08 0.11 -0.05 -0.10 0.01 0.02 0.03 -0.14 0.24 13 14 15 B A B Frequencies -- 1072.5047 1077.2823 1108.3330 Red. masses -- 1.8485 3.0835 1.2249 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2290 0.5963 100.8384 Raman Activ -- 1.3667 13.0257 0.4313 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.17 -0.06 0.27 0.09 0.00 0.01 -0.03 2 6 -0.01 -0.04 -0.17 0.06 -0.27 0.09 0.00 0.01 0.03 3 6 -0.02 0.04 0.06 0.05 0.04 -0.04 0.00 -0.01 -0.01 4 6 0.00 0.01 0.06 0.01 0.05 -0.06 0.00 0.08 0.05 5 6 0.00 0.01 -0.06 -0.01 -0.05 -0.06 0.00 0.08 -0.05 6 6 -0.02 0.04 -0.06 -0.05 -0.04 -0.04 0.00 -0.01 0.01 7 1 0.00 0.22 0.12 0.06 -0.36 0.17 0.00 -0.02 -0.02 8 1 0.30 0.02 -0.30 0.03 -0.35 0.14 -0.06 0.00 0.05 9 1 0.00 0.22 -0.12 -0.06 0.36 0.17 0.00 -0.02 0.02 10 1 0.30 0.02 0.30 -0.03 0.35 0.14 -0.06 0.00 -0.05 11 1 0.00 0.03 -0.02 0.01 -0.10 0.06 -0.02 -0.49 -0.34 12 1 0.09 -0.41 -0.17 -0.21 0.03 -0.19 -0.01 -0.19 -0.14 13 1 0.09 -0.41 0.17 0.21 -0.03 -0.19 -0.01 -0.19 0.14 14 1 0.00 0.03 0.02 -0.01 0.10 0.06 -0.02 -0.49 0.34 15 1 -0.02 0.05 -0.09 -0.05 0.02 -0.09 -0.01 -0.21 0.17 16 1 -0.02 0.05 0.09 0.05 -0.02 -0.09 -0.01 -0.21 -0.17 16 17 18 A B A Frequencies -- 1110.6922 1158.9367 1163.0719 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0676 0.9483 0.6512 Raman Activ -- 2.8437 0.2466 8.5840 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.02 -0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.01 0.02 0.02 -0.01 0.01 -0.01 3 6 0.00 0.01 0.00 -0.04 -0.05 -0.02 0.00 0.06 0.04 4 6 0.00 -0.08 -0.06 0.04 0.05 -0.01 0.00 -0.04 -0.03 5 6 0.00 0.08 -0.06 0.04 0.05 0.01 0.00 0.04 -0.03 6 6 0.00 -0.01 0.00 -0.04 -0.05 0.02 0.00 -0.06 0.04 7 1 0.00 -0.03 0.01 0.01 -0.28 0.08 -0.01 0.04 0.02 8 1 0.01 -0.04 0.01 -0.04 0.17 -0.04 -0.01 -0.08 0.04 9 1 0.00 0.03 0.01 0.01 -0.28 -0.08 0.01 -0.04 0.02 10 1 -0.01 0.04 0.01 -0.04 0.17 0.04 0.01 0.08 0.04 11 1 0.02 0.47 0.33 0.05 -0.10 0.23 0.00 -0.13 -0.08 12 1 -0.01 0.29 0.18 -0.22 -0.13 -0.25 0.01 0.32 0.21 13 1 0.01 -0.29 0.18 -0.22 -0.13 0.25 -0.01 -0.32 0.21 14 1 -0.02 -0.47 0.33 0.05 -0.10 -0.23 0.00 0.13 -0.08 15 1 -0.01 -0.17 0.12 0.00 0.14 -0.40 0.02 0.46 -0.31 16 1 0.01 0.17 0.12 0.00 0.14 0.40 -0.02 -0.46 -0.31 19 20 21 B A A Frequencies -- 1181.0249 1306.2939 1376.2714 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9640 0.0132 0.5823 Raman Activ -- 1.6330 1.7003 21.3703 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7499 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.14 0.03 0.01 -0.02 0.06 0.00 2 6 0.01 0.00 -0.05 -0.14 -0.03 0.01 0.02 -0.06 0.00 3 6 -0.04 0.06 0.07 0.11 0.04 -0.06 0.00 0.05 0.02 4 6 0.03 -0.02 -0.04 -0.05 -0.04 0.05 0.01 -0.02 0.01 5 6 0.03 -0.02 0.04 0.05 0.04 0.05 -0.01 0.02 0.01 6 6 -0.04 0.06 -0.07 -0.11 -0.04 -0.06 0.00 -0.05 0.02 7 1 0.01 -0.17 0.11 -0.13 0.05 0.30 0.03 -0.12 0.06 8 1 0.04 0.12 -0.11 0.15 -0.08 -0.06 0.01 0.59 -0.34 9 1 0.01 -0.17 -0.11 0.13 -0.05 0.30 -0.03 0.12 0.06 10 1 0.04 0.12 0.11 -0.15 0.08 -0.06 -0.01 -0.59 -0.34 11 1 0.04 -0.18 0.15 -0.06 0.17 -0.23 0.01 0.02 0.04 12 1 -0.16 0.28 0.06 0.27 -0.12 0.15 0.04 -0.04 0.00 13 1 -0.16 0.28 -0.06 -0.27 0.12 0.15 -0.04 0.04 0.00 14 1 0.04 -0.18 -0.15 0.06 -0.17 -0.23 -0.01 -0.02 0.04 15 1 -0.04 -0.50 0.03 -0.09 -0.19 -0.27 0.00 0.05 -0.05 16 1 -0.04 -0.50 -0.03 0.09 0.19 -0.27 0.00 -0.05 -0.05 22 23 24 B A B Frequencies -- 1386.9945 1464.0551 1465.1958 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6771 0.0429 1.3035 Raman Activ -- 11.2495 21.4602 25.8962 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.01 2 6 0.06 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 0.01 3 6 -0.07 -0.04 0.04 -0.06 0.00 0.00 -0.06 0.00 0.01 4 6 0.02 0.03 -0.04 0.08 -0.01 0.02 0.08 -0.01 0.01 5 6 0.02 0.03 0.04 -0.08 0.01 0.02 0.08 -0.01 -0.01 6 6 -0.07 -0.04 -0.04 0.06 0.00 0.00 -0.06 0.00 -0.01 7 1 0.06 0.47 -0.36 -0.01 -0.19 0.08 -0.02 0.01 0.05 8 1 -0.03 -0.20 0.13 0.01 -0.04 0.02 -0.03 0.13 -0.06 9 1 0.06 0.47 0.36 0.01 0.19 0.08 -0.02 0.01 -0.05 10 1 -0.03 -0.20 -0.13 -0.01 0.04 0.02 -0.03 0.13 0.06 11 1 0.02 -0.07 0.09 0.10 -0.18 0.25 0.10 -0.16 0.24 12 1 -0.18 0.08 -0.10 0.03 0.00 0.01 0.01 0.00 -0.01 13 1 -0.18 0.08 0.10 -0.03 0.00 0.01 0.01 0.00 0.01 14 1 0.02 -0.07 -0.09 -0.10 0.18 0.25 0.10 -0.16 -0.24 15 1 -0.06 -0.02 -0.09 0.12 -0.32 -0.47 -0.12 0.34 0.49 16 1 -0.06 -0.02 0.09 -0.12 0.32 -0.47 -0.12 0.34 -0.49 25 26 27 A B A Frequencies -- 1484.1474 1511.4960 1614.3929 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0465 1.4535 2.2882 Raman Activ -- 6.8552 3.4821 11.0902 Depolar (P) -- 0.4927 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2744 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.02 0.00 0.08 0.08 0.01 -0.02 0.00 2 6 -0.04 -0.08 0.02 0.00 0.08 -0.08 -0.01 0.02 0.00 3 6 -0.03 -0.01 0.03 -0.02 -0.01 -0.02 0.02 -0.04 0.06 4 6 0.02 0.01 -0.01 0.02 0.00 0.01 0.02 0.00 0.01 5 6 -0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 6 6 0.03 0.01 0.03 -0.02 -0.01 0.02 -0.02 0.04 0.06 7 1 -0.04 0.62 -0.20 0.00 -0.24 0.12 -0.01 -0.17 -0.09 8 1 0.00 0.04 -0.06 0.05 -0.57 0.24 0.17 0.02 -0.07 9 1 0.04 -0.62 -0.20 0.00 -0.24 -0.12 0.01 0.17 -0.09 10 1 0.00 -0.04 -0.06 0.05 -0.57 -0.24 -0.17 -0.02 -0.07 11 1 0.02 -0.01 0.04 0.03 -0.08 0.09 -0.02 0.23 -0.34 12 1 -0.09 0.02 -0.06 0.06 -0.01 0.04 -0.42 0.12 -0.15 13 1 0.09 -0.02 -0.06 0.06 -0.01 -0.04 0.42 -0.12 -0.15 14 1 -0.02 0.01 0.04 0.03 -0.08 -0.09 0.02 -0.23 -0.34 15 1 0.05 -0.12 -0.15 -0.03 0.05 0.04 0.00 -0.10 -0.16 16 1 -0.05 0.12 -0.15 -0.03 0.05 -0.04 0.00 0.10 -0.16 28 29 30 B B A Frequencies -- 1617.6889 1645.5758 1650.0099 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0637 15.8088 1.3081 Raman Activ -- 16.5130 17.8199 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.04 -0.02 0.04 -0.03 0.00 -0.05 2 6 0.01 -0.02 0.02 0.04 -0.02 -0.04 0.03 0.00 -0.05 3 6 -0.02 0.04 -0.07 0.01 -0.01 0.00 0.01 -0.02 0.01 4 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.02 0.04 0.07 0.01 -0.01 0.00 -0.01 0.02 0.01 7 1 0.01 0.11 -0.05 0.02 0.22 0.45 0.02 0.15 0.46 8 1 -0.05 0.03 0.02 -0.48 0.04 0.13 -0.46 0.05 0.11 9 1 0.01 0.11 0.05 0.02 0.22 -0.45 -0.02 -0.15 0.46 10 1 -0.05 0.03 -0.02 -0.48 0.04 -0.13 0.46 -0.05 0.11 11 1 0.02 -0.24 0.36 0.00 0.02 -0.02 0.00 0.08 -0.10 12 1 0.45 -0.13 0.16 -0.02 0.01 -0.01 -0.14 0.03 -0.05 13 1 0.45 -0.13 -0.16 -0.02 0.01 0.01 0.14 -0.03 -0.05 14 1 0.02 -0.24 -0.36 0.00 0.02 0.02 0.00 -0.08 -0.10 15 1 0.00 -0.12 -0.18 0.01 0.00 -0.02 0.00 -0.05 -0.04 16 1 0.00 -0.12 0.18 0.01 0.00 0.02 0.00 0.05 -0.04 31 32 33 B A B Frequencies -- 1858.1705 1858.6735 3184.3086 Red. masses -- 4.0309 4.0964 1.0616 Frc consts -- 8.2001 8.3379 6.3424 IR Inten -- 8.7265 6.5719 15.8755 Raman Activ -- 12.3808 31.8371 44.1928 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.01 -0.02 0.04 2 6 -0.01 0.02 -0.02 -0.01 0.02 -0.03 0.01 -0.02 -0.04 3 6 0.12 -0.14 0.20 0.12 -0.14 0.20 0.00 0.00 0.00 4 6 -0.14 0.12 -0.17 -0.14 0.12 -0.17 0.00 0.00 0.00 5 6 -0.14 0.12 0.17 0.14 -0.12 -0.17 0.00 0.00 0.00 6 6 0.12 -0.14 -0.20 -0.12 0.14 0.20 0.00 0.00 0.00 7 1 -0.01 -0.09 0.07 -0.01 -0.06 0.10 -0.30 -0.01 -0.01 8 1 0.04 0.06 -0.06 0.01 0.06 -0.06 0.21 0.28 0.54 9 1 -0.01 -0.09 -0.07 0.01 0.06 0.10 -0.30 -0.01 0.01 10 1 0.04 0.06 0.06 -0.01 -0.06 -0.06 0.21 0.28 -0.54 11 1 -0.14 -0.19 0.29 -0.14 -0.19 0.29 0.01 0.00 0.00 12 1 0.34 0.01 -0.04 0.34 0.01 -0.05 0.00 0.00 0.00 13 1 0.34 0.01 0.04 -0.34 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.14 -0.19 -0.29 0.14 0.19 0.29 0.01 0.00 0.00 15 1 0.11 0.15 0.23 -0.11 -0.14 -0.22 0.00 0.00 0.00 16 1 0.11 0.15 -0.23 0.11 0.14 -0.22 0.00 0.00 0.00 34 35 36 A A B Frequencies -- 3197.9040 3224.9078 3241.2820 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7137 7.0994 27.2779 Raman Activ -- 185.2442 104.0337 24.5602 Depolar (P) -- 0.0847 0.7466 0.7500 Depolar (U) -- 0.1563 0.8549 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 0.06 0.01 -0.03 -0.06 -0.01 0.02 2 6 0.02 -0.02 -0.04 -0.06 -0.01 -0.03 -0.06 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.40 -0.01 -0.01 0.58 0.00 0.00 0.63 0.00 0.00 8 1 0.19 0.25 0.48 0.11 0.17 0.34 0.08 0.13 0.24 9 1 0.40 0.01 -0.01 -0.58 0.00 0.00 0.63 0.00 0.00 10 1 -0.19 -0.25 0.48 -0.11 -0.17 0.34 0.08 0.13 -0.24 11 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 14 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 15 1 0.01 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 -0.01 16 1 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.01 37 38 39 A B B Frequencies -- 3303.1860 3304.8890 3316.4588 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0866 37.2398 6.3905 Raman Activ -- 21.0947 20.7533 6.3447 Depolar (P) -- 0.5724 0.7500 0.7500 Depolar (U) -- 0.7281 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 4 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.03 0.01 -0.02 5 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.03 0.01 0.02 6 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.04 0.00 0.00 7 1 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 8 1 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 -0.03 9 1 0.04 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 10 1 0.01 0.01 -0.03 -0.01 -0.02 0.03 -0.01 -0.01 0.03 11 1 -0.30 0.00 0.02 -0.32 0.00 0.02 0.46 0.01 -0.03 12 1 0.14 0.17 -0.26 0.15 0.18 -0.28 -0.11 -0.13 0.20 13 1 -0.14 -0.17 -0.26 0.15 0.18 0.28 -0.11 -0.13 -0.20 14 1 0.30 0.00 0.02 -0.32 0.00 -0.02 0.46 0.01 0.03 15 1 0.53 0.01 0.05 -0.50 -0.01 -0.05 -0.45 -0.01 -0.04 16 1 -0.53 -0.01 0.05 -0.50 -0.01 0.05 -0.45 -0.01 0.04 40 41 42 A A B Frequencies -- 3316.5706 3385.4890 3385.8718 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5218 7.5232 IR Inten -- 2.6024 9.9785 32.0148 Raman Activ -- 224.2368 78.1530 48.4170 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.03 0.02 -0.02 0.05 0.02 -0.04 0.05 0.02 -0.04 5 6 0.03 -0.02 -0.02 -0.05 -0.02 -0.04 0.05 0.02 0.04 6 6 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 10 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.48 0.01 -0.03 -0.42 0.00 0.02 -0.42 0.00 0.02 12 1 -0.12 -0.14 0.21 -0.21 -0.28 0.42 -0.21 -0.28 0.42 13 1 0.12 0.14 0.21 0.21 0.28 0.42 -0.21 -0.28 -0.42 14 1 -0.48 -0.01 -0.03 0.42 0.00 0.02 -0.42 0.00 -0.02 15 1 0.43 0.01 0.04 0.12 0.00 0.01 -0.12 0.00 -0.01 16 1 -0.43 -0.01 0.04 -0.12 0.00 0.01 -0.12 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.14569 825.404371011.70715 X -0.13271 0.00000 0.99116 Y 0.99116 0.00000 0.13271 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27571 0.10494 0.08561 Rotational constants (GHZ): 5.74492 2.18649 1.78386 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98577 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.56 141.30 163.14 416.91 556.27 (Kelvin) 669.78 695.93 982.81 1049.26 1263.52 1336.63 1512.08 1543.09 1549.97 1594.64 1598.04 1667.45 1673.40 1699.23 1879.46 1980.15 1995.57 2106.45 2108.09 2135.35 2174.70 2322.75 2327.49 2367.61 2373.99 2673.49 2674.21 4581.50 4601.06 4639.92 4663.48 4752.54 4754.99 4771.64 4771.80 4870.96 4871.51 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122190 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.297 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.481 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.490 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.625763D-56 -56.203590 -129.413549 Total V=0 0.142687D+15 14.154384 32.591673 Vib (Bot) 0.233544D-68 -68.631631 -158.030169 Vib (Bot) 1 0.324369D+01 0.511040 1.176713 Vib (Bot) 2 0.209044D+01 0.320238 0.737374 Vib (Bot) 3 0.180501D+01 0.256479 0.590565 Vib (Bot) 4 0.660046D+00 -0.180426 -0.415445 Vib (Bot) 5 0.465464D+00 -0.332113 -0.764720 Vib (Bot) 6 0.363697D+00 -0.439261 -1.011435 Vib (Bot) 7 0.344673D+00 -0.462593 -1.065160 Vib (V=0) 0.532529D+02 1.726344 3.975053 Vib (V=0) 1 0.378200D+01 0.577722 1.330254 Vib (V=0) 2 0.264940D+01 0.423148 0.974335 Vib (V=0) 3 0.237298D+01 0.375294 0.864147 Vib (V=0) 4 0.132805D+01 0.123213 0.283709 Vib (V=0) 5 0.118312D+01 0.073030 0.168158 Vib (V=0) 6 0.111828D+01 0.048552 0.111795 Vib (V=0) 7 0.110729D+01 0.044261 0.101914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916733D+05 4.962243 11.425986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009819 -0.000009184 0.000005020 2 6 -0.000009820 -0.000009183 -0.000005020 3 6 0.000011622 0.000011735 0.000004642 4 6 0.000003881 -0.000004248 0.000000029 5 6 -0.000003881 -0.000004248 -0.000000029 6 6 -0.000011622 0.000011735 -0.000004642 7 1 0.000000804 0.000002724 -0.000004144 8 1 0.000003860 -0.000000703 -0.000000573 9 1 -0.000000804 0.000002724 0.000004144 10 1 -0.000003860 -0.000000703 0.000000573 11 1 -0.000001921 0.000001601 -0.000000795 12 1 -0.000000781 0.000002300 0.000000113 13 1 0.000000781 0.000002300 -0.000000113 14 1 0.000001921 0.000001601 0.000000795 15 1 0.000003659 -0.000004225 -0.000000479 16 1 -0.000003659 -0.000004225 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011735 RMS 0.000005077 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008845 RMS 0.000003085 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22580 0.24560 0.29869 0.33081 0.33100 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38926 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 46.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.56D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93064 0.00000 0.00000 -0.00001 -0.00001 2.93062 R2 2.85025 0.00001 0.00000 0.00004 0.00004 2.85028 R3 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R4 2.05405 0.00000 0.00000 0.00001 0.00001 2.05405 R5 2.85025 0.00001 0.00000 0.00004 0.00004 2.85028 R6 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05405 0.00000 0.00000 0.00001 0.00001 2.05405 R8 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 1.95549 0.00001 0.00000 0.00003 0.00003 1.95551 A2 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A3 1.89173 0.00000 0.00000 0.00003 0.00003 1.89176 A4 1.91959 0.00000 0.00000 -0.00003 -0.00003 1.91956 A5 1.90753 0.00000 0.00000 -0.00002 -0.00002 1.90751 A6 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 A7 1.95549 0.00001 0.00000 0.00003 0.00003 1.95551 A8 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A9 1.89173 0.00000 0.00000 0.00003 0.00003 1.89176 A10 1.91959 0.00000 0.00000 -0.00003 -0.00003 1.91956 A11 1.90753 0.00000 0.00000 -0.00002 -0.00002 1.90751 A12 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 A13 2.18122 0.00000 0.00000 0.00001 0.00001 2.18124 A14 2.01273 -0.00001 0.00000 -0.00005 -0.00005 2.01268 A15 2.08923 0.00000 0.00000 0.00003 0.00003 2.08927 A16 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A17 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A20 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A21 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A22 2.18122 0.00000 0.00000 0.00001 0.00001 2.18124 A23 2.01273 -0.00001 0.00000 -0.00005 -0.00005 2.01268 A24 2.08923 0.00000 0.00000 0.00003 0.00003 2.08927 D1 -1.12003 0.00000 0.00000 0.00003 0.00003 -1.12000 D2 1.01532 0.00000 0.00000 0.00000 0.00000 1.01532 D3 3.05691 0.00000 0.00000 0.00002 0.00002 3.05694 D4 1.01532 0.00000 0.00000 0.00000 0.00000 1.01532 D5 -3.13252 0.00000 0.00000 -0.00002 -0.00002 -3.13254 D6 -1.09092 0.00000 0.00000 0.00000 0.00000 -1.09092 D7 3.05691 0.00000 0.00000 0.00002 0.00002 3.05694 D8 -1.09092 0.00000 0.00000 0.00000 0.00000 -1.09092 D9 0.95067 0.00000 0.00000 0.00002 0.00002 0.95069 D10 2.16315 0.00000 0.00000 -0.00005 -0.00005 2.16310 D11 -0.97920 0.00000 0.00000 -0.00004 -0.00004 -0.97924 D12 0.03212 0.00000 0.00000 -0.00004 -0.00004 0.03207 D13 -3.11023 0.00000 0.00000 -0.00004 -0.00004 -3.11027 D14 -2.02298 0.00000 0.00000 -0.00001 -0.00001 -2.02299 D15 1.11786 0.00000 0.00000 -0.00001 -0.00001 1.11785 D16 2.16315 0.00000 0.00000 -0.00005 -0.00005 2.16310 D17 -0.97920 0.00000 0.00000 -0.00004 -0.00004 -0.97924 D18 0.03212 0.00000 0.00000 -0.00004 -0.00004 0.03207 D19 -3.11023 0.00000 0.00000 -0.00004 -0.00004 -3.11027 D20 -2.02298 0.00000 0.00000 -0.00001 -0.00001 -2.02299 D21 1.11786 0.00000 0.00000 -0.00001 -0.00001 1.11785 D22 -0.00569 0.00000 0.00000 -0.00004 -0.00004 -0.00573 D23 3.13883 0.00000 0.00000 0.00003 0.00003 3.13886 D24 3.13668 0.00000 0.00000 -0.00005 -0.00005 3.13664 D25 -0.00198 0.00000 0.00000 0.00002 0.00002 -0.00195 D26 3.13883 0.00000 0.00000 0.00003 0.00003 3.13886 D27 -0.00198 0.00000 0.00000 0.00002 0.00002 -0.00195 D28 -0.00569 0.00000 0.00000 -0.00004 -0.00004 -0.00573 D29 3.13668 0.00000 0.00000 -0.00005 -0.00005 3.13664 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.837749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,10) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(2,8) 1.087 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3157 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0412 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5503 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.3884 -DE/DX = 0.0 ! ! A4 A(6,1,9) 109.9843 -DE/DX = 0.0 ! ! A5 A(6,1,10) 109.2934 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.461 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0412 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5503 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.3884 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.9843 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.2934 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.461 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.9749 -DE/DX = 0.0 ! ! A14 A(2,3,16) 115.3208 -DE/DX = 0.0 ! ! A15 A(4,3,16) 119.7043 -DE/DX = 0.0 ! ! A16 A(3,4,11) 121.8623 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.8381 -DE/DX = 0.0 ! ! A18 A(11,4,12) 116.2994 -DE/DX = 0.0 ! ! A19 A(6,5,13) 121.8381 -DE/DX = 0.0 ! ! A20 A(6,5,14) 121.8623 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2994 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9749 -DE/DX = 0.0 ! ! A23 A(1,6,15) 115.3208 -DE/DX = 0.0 ! ! A24 A(5,6,15) 119.7043 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.173 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 58.1735 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) 175.1481 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 58.1735 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -179.48 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -62.5054 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 175.1481 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -62.5054 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 54.4692 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 123.9391 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -56.104 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) 1.8401 -DE/DX = 0.0 ! ! D13 D(9,1,6,15) -178.203 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) -115.908 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 64.0489 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 123.9391 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -56.104 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 1.8401 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) -178.203 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) -115.908 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 64.0489 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -0.3261 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 179.8419 -DE/DX = 0.0 ! ! D24 D(16,3,4,11) 179.7187 -DE/DX = 0.0 ! ! D25 D(16,3,4,12) -0.1133 -DE/DX = 0.0 ! ! D26 D(13,5,6,1) 179.8419 -DE/DX = 0.0 ! ! D27 D(13,5,6,15) -0.1133 -DE/DX = 0.0 ! ! D28 D(14,5,6,1) -0.3261 -DE/DX = 0.0 ! ! D29 D(14,5,6,15) 179.7187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|ZH2613|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.7311099789,-1.0731776287,-0.2584302587|C,0 .7310522927,-1.0732169833,0.2584300262|C,1.5122510366,0.111257259,-0.2 531113167|C,2.1363334177,0.9872278608,0.5046194022|C,-2.1362803447,0.9 873428052,-0.5046191882|C,-1.5122450514,0.1113384935,0.2531113408|H,0. 7326145361,-1.0778569266,1.3433676992|H,1.2116302824,-1.9903387835,-0. 0723360118|H,-0.7326724717,-1.0778172529,-1.3433679328|H,-1.2117372669 ,-1.9902736664,0.0723355805|H,2.1270789883,0.9182185408,1.5769523971|H ,2.6807567614,1.8119583412,0.0858600323|H,-2.680659355,1.8121024586,-0 .0858596396|H,-2.1270296248,0.9183332203,-1.576952198|H,-1.5405743064, 0.2164287305,1.3244234451|H,1.5405859406,0.2163462051,-1.3244233982||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.460e-010|RMSF= 5.077e-006|ZeroPoint=0.1529631|Thermal=0.159873|Dipole=-0.000004,-0.14 97131,0.|DipoleDeriv=0.1174495,0.0481165,-0.0073795,0.0369088,0.100232 ,-0.0335005,-0.0035604,0.0542459,0.0879303,0.1174449,-0.0481174,-0.007 3777,-0.0369097,0.1002366,0.0335009,-0.0035633,-0.0542457,0.0879303,-0 .0965246,0.1643193,0.0300416,0.2213971,0.0284163,0.0370846,-0.0820118, -0.0233426,0.1064641,-0.3157291,0.1243881,-0.0503875,0.1048767,-0.1529 046,-0.0779903,-0.0060871,-0.0701124,0.0686393,-0.3157414,-0.1243794,- 0.0503834,-0.104868,-0.1528923,0.0779929,-0.0060833,0.0701127,0.068639 3,-0.0965453,-0.1643126,0.0300396,-0.2213904,0.0284371,-0.0370862,-0.0 820106,0.023347,0.1064641,0.0276145,-0.0353202,0.0019809,-0.0348273,0. 0482021,-0.0319642,0.0023789,0.0381359,-0.1378232,-0.052342,0.0742587, -0.0025322,0.0580147,-0.1398733,-0.049453,0.051094,-0.0484841,0.064647 8,0.0276182,0.0353213,0.0019826,0.0348284,0.0481983,0.0319641,0.002376 9,-0.038136,-0.1378232,-0.0523491,-0.0742634,-0.0025295,-0.0580194,-0. 1398662,0.0494531,0.0510966,0.0484814,0.0646478,0.1302114,-0.0549891,0 .0240902,-0.0506193,0.0801748,0.0418643,-0.0067661,0.0030887,-0.103886 8,0.0834838,-0.1225605,0.0197374,-0.1507004,-0.013348,0.0311954,0.0291 66,0.055017,0.0282396,0.0834985,0.1225553,0.0197358,0.1506952,-0.01336 26,-0.0311965,0.0291631,-0.0550186,0.0282396,0.130217,0.0549864,0.0240 879,0.0506166,0.0801692,-0.0418655,-0.0067663,-0.0030883,-0.1038868,0. 10585,0.0529292,-0.0155535,0.0686154,0.0490871,-0.0101517,0.0157861,-0 .0196554,-0.1142112,0.1058434,-0.0529323,-0.0155529,-0.0686185,0.04909 36,0.0101526,0.0157872,0.0196546,-0.1142112|Polar=52.0483963,0.000205, 59.7118606,9.1204242,-0.0002448,56.4444558|PolarDeriv=-10.0712134,1.30 58789,2.8421981,-3.8590881,-0.3141128,-0.646833,-0.173527,2.726578,5.3 376889,-0.0199924,-2.615407,-0.4258828,-4.3628373,-0.5161931,-3.096952 2,-0.5238514,0.9703725,5.537414,10.0713444,1.3050374,-2.8420513,3.8590 704,-0.3141804,0.64681,-0.1743624,-2.7263517,5.338133,-0.02006,2.61542 6,-0.4259153,4.3627818,-0.5162619,3.0970084,0.5239034,0.9703468,-5.537 4137,-9.0881244,-4.2713958,1.9283102,-5.087005,-0.0145881,-1.144927,1. 4170982,-2.3923024,-6.8665757,-0.8488847,-4.6178439,-1.9034913,-2.6611 573,-2.3020149,-3.7856024,-1.9446397,-2.4891922,3.016668,8.9040848,3.3 583799,-3.5207318,4.9683734,0.4034049,1.1243378,-2.3404039,1.4316956,5 .7784978,1.1702277,4.9487986,2.0215469,3.3037256,3.5985985,4.5955705,1 .8170063,2.3463374,-1.6417658,-8.9038495,3.3589719,3.5206812,-4.968288 1,0.403407,-1.124229,-2.3400785,-1.4314407,5.7784656,1.1702288,-4.9488 829,2.0216048,-3.3033392,3.5985291,-4.5959571,-1.8168791,2.3464326,1.6 417672,9.0877413,-4.2718605,-1.92822,5.0869577,-0.014614,1.1448246,1.4 168663,2.3920874,-6.866732,-0.8489099,4.6178897,-1.9035502,2.6609102,- 2.3019544,3.7858495,1.9445052,-2.4892943,-3.0166695,-0.8930928,-0.2620 235,0.6392242,1.7746676,-0.0851898,0.1869775,0.2583433,0.8093954,-1.01 81239,0.0068316,1.7267112,-0.2317422,0.5007038,0.1803827,0.5155136,0.1 897545,-1.415143,6.5603933,2.0749349,-3.4216771,2.628865,-1.2809817,0. 1955703,-0.010162,-1.5357116,2.5592095,-9.3786401,0.0463328,-1.4745162 ,-0.3391603,-1.5285849,0.1364866,-1.5301431,0.9197416,-2.4205176,-0.44 66976,0.8930785,-0.262149,-0.6392507,-1.7746719,-0.0851873,-0.18699,0. 2582084,-0.8094499,-1.0180017,0.006834,-1.7267069,-0.2317315,-0.500684 4,0.1803818,-0.5155326,-0.1898305,-1.4151318,-6.560394,-2.0753853,-3.4 218447,-2.6290013,1.280994,0.1955801,0.0101438,-1.5358755,-2.5594472,- 9.3782246,0.0463428,1.4745018,-0.3391603,1.5285993,0.1364863,1.5301275 ,-0.9198716,-2.4204676,0.4466965,-0.0844928,0.2975573,1.086006,1.62035 71,-0.0082168,0.1297667,0.8488409,0.9523548,0.3962001,0.0158165,1.4353 724,-0.1900436,0.5878945,0.2166943,0.4362355,1.2114683,0.8647557,7.685 2839,3.00142,2.9679279,2.4111425,-1.1975433,-0.039491,0.4623074,2.6589 941,3.642517,5.6504747,-0.1195428,-1.1830899,0.5023988,-1.1455314,-1.0 716296,-1.6042715,1.607497,1.8917856,-0.096291,-3.000958,2.9677636,-2. 4111578,1.1975354,-0.0394922,-0.4622804,2.6587635,-3.6425155,5.6509951 ,-0.119544,1.1830991,0.5024241,1.1454168,-1.0716054,1.6043871,-1.60739 56,1.8918726,0.0962919,0.0845704,0.2974436,-1.0860167,-1.6203566,-0.00 8207,-0.1297769,0.8487341,-0.9523952,0.3963616,0.0158265,-1.4353728,-0 .1900356,-0.587871,0.2167025,-0.4362591,-1.2114218,0.8648221,-7.685283 6,-1.0857857,0.0260638,0.9854371,1.4081038,-0.1373418,-0.4760743,-1.13 28924,0.50014,0.0996831,-0.250754,1.3762926,0.5663801,0.6561773,-0.242 3084,0.3984632,-0.6228408,0.2515255,7.5582455,1.0857276,0.0259259,-0.9 854345,-1.4081246,-0.1373404,0.4761047,-1.1330044,-0.500075,0.0997906, -0.2507525,-1.3762719,0.5663556,-0.6562036,-0.2422948,-0.3984373,0.622 8542,0.2514933,-7.5582453|HyperPolar=0.0008128,10.0800856,-0.0013406,- 29.7120421,0.000048,0.8734578,-0.0000503,0.0000209,0.7723161,0.0000003 |PG=C02 [X(C6H10)]|NImag=0||0.47749971,0.03592966,0.58366819,-0.026929 10,-0.03231333,0.65681919,-0.15112550,-0.00353763,-0.02427021,0.477495 85,0.00354115,-0.08579161,-0.00071341,-0.03592394,0.58367203,-0.024270 17,0.00071471,-0.10707499,-0.02692737,0.03231476,0.65681921,-0.0252842 5,-0.03440005,0.01283714,-0.11887175,-0.04484090,0.02246656,0.40297074 ,-0.00683636,-0.00094886,-0.00335070,-0.04550264,-0.16564856,0.0380629 1,0.29194896,0.61730756,-0.00760235,-0.01351392,0.00744389,0.01938045, 0.02959896,-0.12621729,0.12397625,0.14164168,0.81165899,-0.00017133,-0 .00068198,0.00073286,-0.00195128,-0.01868487,-0.01336499,-0.20993339,- 0.19463386,-0.14356401,0.39299334,0.00093554,-0.00365981,0.00283555,-0 .02135287,-0.01941882,-0.02059201,-0.19426131,-0.34631791,-0.19790887, 0.35515571,0.66598975,0.00188506,0.00284702,-0.00168165,0.00686493,0.0 1033582,0.01366975,-0.14513319,-0.19963406,-0.31677101,0.08888793,0.09 590396,0.80702385,-0.00194913,0.01868393,-0.01336388,-0.00017135,0.000 68179,0.00073271,-0.00041111,0.00030956,-0.00037675,-0.00011649,0.0001 8711,0.00031850,0.39295516,0.02135192,-0.01942097,0.02059272,-0.000935 73,-0.00365979,-0.00283559,-0.00081013,-0.00051470,0.00038013,-0.00018 705,0.00102862,0.00001068,-0.35514105,0.66602798,0.00686438,-0.0103362 0,0.01366975,0.00188491,-0.00284713,-0.00168165,-0.00020847,0.00003211 ,0.00058553,0.00031850,-0.00001070,-0.00029510,0.08888270,-0.09590877, 0.80702381,-0.11886690,0.04483838,0.02246452,-0.02528203,0.03440135,0. 01283733,0.00114083,0.00081220,0.00082043,-0.00041108,0.00081013,-0.00 020847,-0.20991249,0.19425401,-0.14512241,0.40293935,0.04550012,-0.165 65340,-0.03806412,0.00683767,-0.00095108,0.00335001,-0.00081217,0.0016 8261,-0.00051587,-0.00030956,-0.00051472,-0.00003210,0.19462656,-0.346 33890,0.19964186,-0.29193746,0.61733900,0.01937887,-0.02960001,-0.1262 1730,-0.00760162,0.01351433,0.00744390,0.00082046,0.00051582,-0.001274 85,-0.00037677,-0.00038011,0.00058553,-0.14355333,0.19791658,-0.316770 92,0.12396857,-0.14164839,0.81165893,-0.00271591,-0.00011799,-0.039740 99,-0.05787458,0.00056663,0.00094323,-0.00144531,-0.00095457,0.0230630 5,0.00021025,0.00101001,0.00042698,-0.00008251,0.00021275,0.00013726,0 .00232569,-0.00068442,-0.00116554,0.06607246,0.00002079,-0.00029708,-0 .00047944,0.00053847,-0.05955362,-0.00407047,-0.00146103,-0.00243284,0 .03540998,0.00124869,0.00128275,0.00076885,0.00000656,-0.00001240,-0.0 0005126,-0.00013866,-0.00011848,0.00128109,0.00405211,0.06355254,-0.00 042408,-0.00051082,-0.01224836,0.00240248,-0.00010428,-0.33623036,-0.0 0003732,-0.00051238,-0.01546874,-0.00070926,-0.00097910,0.00187716,-0. 00008063,0.00029683,0.00046653,0.00090477,-0.00030107,0.00023843,-0.00 100801,0.00081547,0.36876101,-0.02113966,0.03294664,0.01263411,-0.1061 2976,0.10021377,0.03872024,0.00951745,-0.02269105,-0.00838736,-0.00164 337,-0.00127759,0.00171470,-0.00059967,0.00141322,0.00096848,-0.006706 06,-0.00193600,-0.00488958,-0.00015690,-0.00076165,0.00042446,0.124171 14,-0.00175294,0.00071116,-0.00011408,0.10360313,-0.25107386,-0.071122 52,0.01016720,-0.02975436,-0.01191908,-0.00173320,-0.00146139,0.003432 67,-0.00001022,0.00025555,-0.00005593,0.00011619,0.00109762,0.00021565 ,-0.00064545,0.00065584,-0.00059863,-0.10900999,0.27812479,-0.00881161 ,0.01227679,0.00387429,0.03958202,-0.07033270,-0.08786083,-0.00750978, 0.01267409,0.00595023,0.00087267,0.00076714,-0.00061362,-0.00009232,0. 00053332,0.00046162,-0.00233214,-0.00093946,-0.00089191,0.01782627,-0. 03372694,-0.01176307,-0.04167072,0.07897855,0.08912832,-0.05787464,-0. 00056672,0.00094345,-0.00271590,0.00011813,-0.03974097,0.00232574,0.00 068429,-0.00116561,-0.00008252,-0.00021274,0.00013727,0.00021013,-0.00 100995,0.00042694,-0.00144518,0.00095451,0.02306115,-0.00686759,-0.000 16198,-0.00204687,0.00158775,0.00036482,0.00068970,0.06607202,-0.00053 856,-0.05955356,0.00407048,-0.00002066,-0.00029708,0.00048158,0.000138 53,-0.00011852,-0.00128102,-0.00000656,-0.00001239,0.00005125,-0.00124 863,0.00128287,-0.00076888,0.00146097,-0.00243297,-0.03541122,0.000162 38,0.00058743,-0.00024101,0.00003310,-0.00007239,0.00046397,-0.0040522 4,0.06355298,0.00240248,0.00010421,-0.33623036,-0.00042405,0.00051085, -0.01224836,0.00090479,0.00030102,0.00023843,-0.00008064,-0.00029683,0 .00046653,-0.00070921,0.00097914,0.00187716,-0.00003729,0.00051239,-0. 01546874,-0.00204685,0.00024112,0.00091392,-0.00034091,0.00058440,0.00 049264,-0.00100805,-0.00081548,0.36876101,-0.10614072,-0.10022156,0.03 872404,-0.02114134,-0.03294547,0.01263411,-0.00670596,0.00193642,-0.00 488959,-0.00059975,-0.00141317,0.00096848,-0.00164321,0.00127760,0.001 71452,0.00951812,0.02268894,-0.00838671,0.00158772,-0.00003319,-0.0003 4095,0.00148685,0.00042748,0.00119740,-0.00015683,0.00076169,0.0004244 9,0.12418286,-0.10361093,-0.25106293,0.07112041,0.00175412,0.00071284, 0.00011340,-0.00011577,0.00109752,-0.00021538,0.00001026,0.00025563,0. 00005588,0.00173321,-0.00146156,-0.00343276,-0.01016931,-0.02975503,0. 01191952,-0.00036491,-0.00007237,-0.00058438,-0.00042751,0.00095398,-0 .00004225,0.00064549,0.00065576,0.00059861,0.10901827,0.27811311,0.039 58578,0.07033053,-0.08786080,-0.00881227,-0.01227632,0.00387429,-0.002 33209,0.00093959,-0.00089191,-0.00009234,-0.00053332,0.00046162,0.0008 7263,-0.00076719,-0.00061362,-0.00751046,-0.01267369,0.00595023,0.0006 8968,-0.00046401,0.00049264,0.00119740,0.00004218,0.00031022,0.0178280 8,0.03372598,-0.01176306,-0.04167494,-0.07897626,0.08912828,-0.0004119 6,-0.00118927,0.00016192,-0.00659341,0.00605709,-0.00067685,0.00781503 ,-0.00164330,-0.02068622,-0.05567188,-0.01097645,0.00703960,0.00006747 ,0.00013508,0.00002000,0.00028389,-0.00016948,-0.00014606,0.00005381,- 0.00038069,0.00057904,0.00099031,0.00123869,0.00013792,-0.00000676,-0. 00000133,0.00002263,-0.00032044,-0.00000812,-0.00017082,0.04177652,0.0 0010642,0.00091000,-0.00011800,0.00580517,-0.00230944,-0.00161107,-0.0 0253477,0.00739390,-0.02857513,-0.01060640,-0.06541923,0.02607774,-0.0 0004573,-0.00012519,0.00001493,-0.00014885,0.00013714,0.00006003,-0.00 035007,-0.00014052,0.00046499,-0.00063198,-0.00069941,0.00002130,0.000 14626,-0.00001933,0.00022460,0.00023990,-0.00001096,0.00015040,0.01709 696,0.05647849,-0.00003960,-0.00004537,0.00036272,0.00117544,0.0010073 8,0.00111183,0.00220657,0.00488696,-0.02078147,0.00175524,0.01863884,- 0.36496262,-0.00003360,0.00001839,0.00003187,0.00006030,0.00000566,-0. 00016737,-0.00072837,-0.00102622,0.00113065,-0.00005846,-0.00002502,0. 00023670,0.00025122,0.00007572,0.00009343,-0.00006564,0.00001168,0.000 00680,-0.00143750,-0.02060198,0.39260562,0.00081471,0.00159855,-0.0004 9224,0.01034062,-0.00803467,-0.00258534,-0.00242004,-0.01587453,0.0098 1639,-0.13140997,-0.12635974,0.05804856,-0.00003812,0.00012780,0.00003 093,-0.00012793,0.00013265,-0.00007618,0.00011249,0.00035198,-0.000178 34,-0.00192602,-0.00224770,0.00064127,-0.00007314,-0.00000384,0.000020 00,0.00038662,0.00009088,0.00017708,0.00395494,-0.00084781,-0.00103295 ,0.12705372,-0.00064040,-0.00222980,0.00084340,-0.00751549,0.00512224, -0.00316553,-0.01479397,-0.01462930,0.01423488,-0.12672091,-0.23940048 ,0.08968562,-0.00001961,0.00012495,0.00001717,0.00021217,-0.00027419,- 0.00008047,0.00024974,0.00030922,0.00003719,0.00074298,0.00060776,-0.0 0029642,-0.00001827,0.00001133,-0.00010966,-0.00074371,-0.00000411,-0. 00026358,-0.00178415,0.00194070,-0.00076067,0.14586326,0.25076464,-0.0 0024016,-0.00055764,0.00052559,-0.00128896,-0.00095638,-0.00255304,-0. 01467549,-0.02191789,0.01306702,0.06356902,0.09736858,-0.12003843,-0.0 0002675,0.00005990,0.00006514,0.00004874,-0.00004005,-0.00014935,-0.00 017975,-0.00021159,0.00046033,-0.00008470,-0.00033801,0.00027029,0.000 08888,0.00001924,-0.00001007,-0.00026089,0.00002406,-0.00009424,0.0171 2464,0.02602066,-0.00952839,-0.06437858,-0.09939379,0.11643719,0.01034 145,0.00803439,-0.00258517,0.00081466,-0.00159872,-0.00049229,-0.00012 795,-0.00013266,-0.00007618,-0.00003813,-0.00012780,0.00003092,-0.1313 9637,0.12635392,0.05804377,-0.00241839,0.01587388,0.00981563,-0.000073 14,0.00000385,0.00002001,0.00038666,-0.00009090,0.00017710,0.00011246, -0.00035197,-0.00017834,-0.00192594,0.00224784,0.00064128,-0.00001787, 0.00001995,-0.00001325,-0.00008097,-0.00000926,0.00000404,0.12703804,0 .00751520,0.00512140,0.00316567,0.00064024,-0.00222975,-0.00084338,-0. 00021218,-0.00027417,0.00008048,0.00001962,0.00012495,-0.00001718,0.12 671509,-0.23941405,-0.08968876,0.01479332,-0.01463095,-0.01423542,0.00 001828,0.00001133,0.00010966,0.00074369,-0.00000415,0.00026357,-0.0002 4973,0.00030925,-0.00003718,-0.00074284,0.00060768,0.00029639,0.000018 59,-0.00002129,0.00001824,0.00000926,0.00004205,0.00001089,-0.14585660 ,0.25078028,-0.00128890,0.00095645,-0.00255304,-0.00024013,0.00055765, 0.00052559,0.00004874,0.00004004,-0.00014935,-0.00002675,-0.00005989,0 .00006514,0.06356381,-0.09737202,-0.12003847,-0.01467431,0.02191868,0. 01306702,0.00008888,-0.00001924,-0.00001007,-0.00026089,-0.00002405,-0 .00009424,-0.00017974,0.00021160,0.00046033,-0.00008469,0.00033801,0.0 0027029,-0.00000673,0.00001445,0.00000338,0.00000404,-0.00001089,-0.00 001207,-0.06437327,0.09939728,0.11643724,-0.00659405,-0.00605686,-0.00 067677,-0.00041190,0.00118934,0.00016192,0.00028391,0.00016947,-0.0001 4606,0.00006746,-0.00013509,0.00002000,-0.05567072,0.01097592,0.007038 20,0.00781525,0.00164328,-0.02068468,-0.00000677,0.00000133,0.00002261 ,-0.00032045,0.00000813,-0.00017083,0.00005385,0.00038068,0.00057902,0 .00099028,-0.00123878,0.00013792,-0.00002184,0.00003685,0.00002786,-0. 00001787,-0.00001859,-0.00000673,0.00395508,0.00178404,0.01712324,0.04 177468,-0.00580494,-0.00230880,0.00161110,-0.00010635,0.00090994,0.000 11799,0.00014885,0.00013713,-0.00006002,0.00004571,-0.00012519,-0.0000 1493,0.01060588,-0.06542038,-0.02607805,0.00253475,0.00739367,0.028576 25,-0.00014626,-0.00001933,-0.00022460,-0.00023988,-0.00001095,-0.0001 5039,0.00035006,-0.00014056,-0.00046502,0.00063188,-0.00069938,-0.0000 2131,-0.00003685,0.00001301,-0.00000218,-0.00001995,-0.00002129,-0.000 01445,0.00084770,0.00194057,-0.02602157,-0.01709617,0.05648031,0.00117 538,-0.00100744,0.00111183,-0.00003960,0.00004537,0.00036272,0.0000603 0,-0.00000566,-0.00016737,-0.00003360,-0.00001839,0.00003187,0.0017542 4,-0.01863887,-0.36496263,0.00220631,-0.00488707,-0.02078146,0.0002512 2,-0.00007573,0.00009343,-0.00006564,-0.00001168,0.00000680,-0.0007283 1,0.00102625,0.00113065,-0.00005846,0.00002503,0.00023670,0.00002786,0 .00000218,0.00004712,-0.00001325,-0.00001824,0.00000338,-0.00103291,0. 00076072,-0.00952839,-0.00143639,0.02060198,0.39260563,0.00208340,0.00 389236,0.01851823,0.00153467,-0.00084818,0.00104207,0.00009792,-0.0000 1375,-0.00000024,0.00003907,-0.00027150,-0.00001876,0.00871933,0.00171 020,-0.02098092,-0.05895100,0.00757775,0.00983607,-0.00038785,0.000205 67,-0.00063251,0.00026532,-0.00010059,-0.00029373,-0.00075151,0.003492 08,0.00110448,0.00021639,0.00033470,-0.00024318,-0.00016415,0.00002957 ,-0.00008608,0.00001654,-0.00000028,-0.00005211,-0.00658612,-0.0051962 7,0.00035880,0.00826724,0.00831514,-0.00198106,0.04555901,0.00321545,- 0.00029068,-0.02949848,-0.00106794,0.00080685,-0.00041227,0.00005737,0 .00000613,0.00017922,0.00009119,-0.00003013,-0.00001979,0.00300676,0.0 0767811,0.02945256,0.00821818,-0.06698647,-0.03246441,0.00045429,0.000 09205,0.00070963,-0.00017927,-0.00005433,0.00029579,0.00346234,-0.0038 4490,-0.00162256,-0.00106148,0.00072416,0.00078639,-0.00002178,0.00005 715,-0.00002426,-0.00001051,0.00002154,0.00000482,-0.00522414,-0.00238 468,0.00007832,0.00833466,0.00181409,0.00217729,-0.01920101,0.06248286 ,-0.00160454,0.00085222,-0.01018694,-0.00008141,0.00019718,0.00024620, -0.00003021,-0.00015262,-0.00002245,-0.00003679,0.00025245,0.00001549, 0.00214866,-0.00501281,-0.01983446,0.00660432,-0.02647940,-0.35719974, 0.00077772,-0.00010935,0.00063351,0.00016774,0.00004221,0.00031295,0.0 0066513,-0.00171779,0.00065298,-0.00006889,-0.00091336,0.00017961,0.00 013022,-0.00004425,0.00011369,-0.00001071,0.00001401,0.00003854,0.0000 2936,0.00073302,0.00151810,-0.00211953,0.00210097,-0.00030399,-0.00648 157,0.03029764,0.38374968,0.00153477,0.00084814,0.00104209,0.00208302, -0.00389249,0.01851981,-0.05895185,-0.00757818,0.00983781,0.00871907,- 0.00171025,-0.02098250,0.00003908,0.00027149,-0.00001876,0.00009792,0. 00001374,-0.00000025,-0.00075189,-0.00349225,0.00110457,0.00021643,-0. 00033467,-0.00024323,-0.00038789,-0.00020564,-0.00063255,0.00026534,0. 00010058,-0.00029375,0.00826635,-0.00831549,-0.00198118,-0.00658556,0. 00519650,0.00035880,0.00001654,0.00000028,-0.00005211,-0.00016415,-0.0 0002956,-0.00008608,0.00004176,-0.00007412,-0.00008951,0.04556107,0.00 106790,0.00080674,0.00041222,-0.00321558,-0.00029030,0.02949749,-0.008 21861,-0.06698563,0.03246394,-0.00300681,0.00767836,-0.02945142,-0.000 09120,-0.00003014,0.00001979,-0.00005738,0.00000613,-0.00017922,-0.003 46251,-0.00384453,0.00162250,0.00106151,0.00072412,-0.00078638,-0.0004 5426,0.00009209,-0.00070959,0.00017925,-0.00005434,-0.00029578,-0.0083 3501,0.00181499,-0.00217718,0.00522437,-0.00238524,-0.00007834,0.00001 051,0.00002154,-0.00000482,0.00002180,0.00005715,0.00002426,0.00007412 ,-0.00009176,-0.00006011,0.01920192,0.06248081,-0.00008142,-0.00019717 ,0.00024620,-0.00160459,-0.00085213,-0.01018694,0.00660574,0.02647911, -0.35719973,0.00214893,0.00501270,-0.01983447,-0.00003680,-0.00025245, 0.00001549,-0.00003020,0.00015262,-0.00002245,0.00066522,0.00171775,0. 00065298,-0.00006884,0.00091336,0.00017961,0.00077773,0.00010931,0.000 63351,0.00016774,-0.00004222,0.00031295,-0.00211964,-0.00210086,-0.000 30400,0.00002932,-0.00073302,0.00151810,-0.00001071,-0.00001401,0.0000 3854,0.00013022,0.00004424,0.00011369,-0.00008950,0.00006012,0.0000868 4,-0.00648319,-0.03029736,0.38374967||-0.00000982,0.00000918,-0.000005 02,0.00000982,0.00000918,0.00000502,-0.00001162,-0.00001173,-0.0000046 4,-0.00000388,0.00000425,-0.00000003,0.00000388,0.00000425,0.00000003, 0.00001162,-0.00001174,0.00000464,-0.00000080,-0.00000272,0.00000414,- 0.00000386,0.00000070,0.00000057,0.00000080,-0.00000272,-0.00000414,0. 00000386,0.00000070,-0.00000057,0.00000192,-0.00000160,0.00000080,0.00 000078,-0.00000230,-0.00000011,-0.00000078,-0.00000230,0.00000011,-0.0 0000192,-0.00000160,-0.00000080,-0.00000366,0.00000423,0.00000048,0.00 000366,0.00000423,-0.00000048|||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 19:43:35 2016.