Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1620. 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. 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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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\CHAIRTS_IRC_OPT_631g. chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- chairts_irc_opt_631g -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.25671 1.51179 -0.10982 H 1.32809 1.53796 -0.21469 C -0.25671 0.73173 1.07457 H 0.075 1.21156 1.99177 H -1.34163 0.73581 1.07906 C -0.49954 2.13731 -0.98607 H -0.0795 2.68065 -1.81087 H -1.57191 2.13007 -0.9174 C -0.25671 -1.51179 -0.10982 H -1.32809 -1.53796 -0.21469 C 0.49954 -2.13731 -0.98607 H 0.0795 -2.68065 -1.81087 H 1.57191 -2.13007 -0.9174 C 0.25671 -0.73173 1.07457 H -0.075 -1.21156 1.99177 H 1.34163 -0.73581 1.07906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 estimate D2E/DX2 ! ! R2 R(1,3) 1.5083 estimate D2E/DX2 ! ! R3 R(1,6) 1.3157 estimate D2E/DX2 ! ! R4 R(3,4) 1.087 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,14) 1.5509 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0768 estimate D2E/DX2 ! ! R10 R(9,11) 1.3157 estimate D2E/DX2 ! ! R11 R(9,14) 1.5083 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(14,15) 1.087 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.323 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7018 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.9753 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.295 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.9802 estimate D2E/DX2 ! ! A6 A(1,3,14) 112.0455 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.4584 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.3925 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.5469 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8401 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8603 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2994 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7018 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.323 estimate D2E/DX2 ! ! A15 A(11,9,14) 124.9753 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8401 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8603 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.2994 estimate D2E/DX2 ! ! A19 A(3,14,9) 112.0455 estimate D2E/DX2 ! ! A20 A(3,14,15) 108.3925 estimate D2E/DX2 ! ! A21 A(3,14,16) 109.5469 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.295 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.9802 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.4584 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 64.0363 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -178.2202 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -56.1256 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -115.9243 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 1.8192 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 123.9138 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.1035 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.7068 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.8555 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -0.3342 estimate D2E/DX2 ! ! D11 D(1,3,14,9) -64.1811 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 175.1325 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 58.1605 estimate D2E/DX2 ! ! D14 D(4,3,14,9) 175.1325 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 54.4461 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -62.5258 estimate D2E/DX2 ! ! D17 D(5,3,14,9) 58.1605 estimate D2E/DX2 ! ! D18 D(5,3,14,15) -62.5258 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -179.4978 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1035 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.7068 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 179.8555 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -0.3342 estimate D2E/DX2 ! ! D24 D(10,9,14,3) -56.1256 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 64.0363 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -178.2202 estimate D2E/DX2 ! ! D27 D(11,9,14,3) 123.9138 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -115.9243 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 1.8192 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.256707 1.511794 -0.109821 2 1 0 1.328094 1.537960 -0.214687 3 6 0 -0.256707 0.731732 1.074574 4 1 0 0.074995 1.211559 1.991770 5 1 0 -1.341625 0.735806 1.079055 6 6 0 -0.499536 2.137305 -0.986065 7 1 0 -0.079501 2.680650 -1.810867 8 1 0 -1.571907 2.130065 -0.917397 9 6 0 -0.256707 -1.511794 -0.109821 10 1 0 -1.328094 -1.537960 -0.214687 11 6 0 0.499536 -2.137305 -0.986065 12 1 0 0.079501 -2.680650 -1.810867 13 1 0 1.571907 -2.130065 -0.917397 14 6 0 0.256707 -0.731732 1.074574 15 1 0 -0.074995 -1.211559 1.991770 16 1 0 1.341625 -0.735806 1.079055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508271 2.196313 0.000000 4 H 2.130691 2.558368 1.086972 0.000000 5 H 2.137814 3.073210 1.084935 1.751057 0.000000 6 C 1.315664 2.072310 2.506159 3.170898 2.634015 7 H 2.091128 2.415544 3.486467 4.079479 3.705000 8 H 2.092431 3.042104 2.766412 3.466871 2.445978 9 C 3.066868 3.438545 2.536967 3.455917 2.764449 10 H 3.438545 4.064064 2.821625 3.794333 2.616097 11 C 3.760677 3.845661 3.612411 4.501403 3.988654 12 H 4.527863 4.680112 4.481423 5.441448 4.695042 13 H 3.955385 3.742680 3.937215 4.676585 4.548374 14 C 2.536967 2.821625 1.550910 2.156536 2.169874 15 H 3.455917 3.794333 2.156536 2.427756 2.495923 16 H 2.764449 2.616097 2.169874 2.495923 3.060306 6 7 8 9 10 6 C 0.000000 7 H 1.073290 0.000000 8 H 1.074592 1.824475 0.000000 9 C 3.760677 4.527863 3.955385 0.000000 10 H 3.845661 4.680112 3.742680 1.076825 0.000000 11 C 4.389810 4.922222 4.744053 1.315664 2.072310 12 H 4.922222 5.363657 5.164147 2.091128 2.415544 13 H 4.744053 5.164147 5.294551 2.092431 3.042104 14 C 3.612411 4.481423 3.937215 1.508271 2.196313 15 H 4.501403 5.441448 4.676585 2.130691 2.558368 16 H 3.988654 4.695042 4.548374 2.137814 3.073210 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074592 1.824475 0.000000 14 C 2.506159 3.486467 2.766412 0.000000 15 H 3.170898 4.079479 3.466871 1.086972 0.000000 16 H 2.634015 3.705000 2.445978 1.084935 1.751057 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 0.256707 1.511794 -0.109821 2 1 0 1.328094 1.537960 -0.214687 3 6 0 -0.256707 0.731732 1.074574 4 1 0 0.074995 1.211559 1.991770 5 1 0 -1.341625 0.735806 1.079055 6 6 0 -0.499536 2.137305 -0.986065 7 1 0 -0.079501 2.680650 -1.810867 8 1 0 -1.571907 2.130065 -0.917397 9 6 0 -0.256707 -1.511794 -0.109821 10 1 0 -1.328094 -1.537960 -0.214687 11 6 0 0.499536 -2.137305 -0.986065 12 1 0 0.079501 -2.680650 -1.810867 13 1 0 1.571907 -2.130065 -0.917397 14 6 0 0.256707 -0.731732 1.074574 15 1 0 -0.074995 -1.211559 1.991770 16 1 0 1.341625 -0.735806 1.079055 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441589 2.1866164 1.7838867 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7357561191 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (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) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608534998 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18387 -10.18368 -10.17976 -10.17975 -10.16736 Alpha occ. eigenvalues -- -10.16736 -0.81020 -0.76657 -0.71253 -0.63021 Alpha occ. eigenvalues -- -0.55488 -0.55253 -0.46846 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.42999 -0.39517 -0.36989 -0.35443 -0.33594 Alpha occ. eigenvalues -- -0.32768 -0.25227 -0.25084 Alpha virt. eigenvalues -- 0.02964 0.03178 0.11462 0.11643 0.13432 Alpha virt. eigenvalues -- 0.14774 0.15775 0.17841 0.18514 0.19582 Alpha virt. eigenvalues -- 0.19852 0.20363 0.23870 0.29406 0.31166 Alpha virt. eigenvalues -- 0.36930 0.39080 0.48912 0.49280 0.51606 Alpha virt. eigenvalues -- 0.53755 0.53778 0.58476 0.62045 0.63270 Alpha virt. eigenvalues -- 0.65862 0.66186 0.68774 0.68808 0.71673 Alpha virt. eigenvalues -- 0.75680 0.77663 0.81314 0.86270 0.86397 Alpha virt. eigenvalues -- 0.86835 0.88985 0.90592 0.92550 0.93764 Alpha virt. eigenvalues -- 0.95162 0.96172 0.99100 0.99547 1.11883 Alpha virt. eigenvalues -- 1.12329 1.17487 1.24861 1.33253 1.36264 Alpha virt. eigenvalues -- 1.38607 1.48145 1.49710 1.61338 1.63263 Alpha virt. eigenvalues -- 1.67991 1.71173 1.76374 1.86876 1.89633 Alpha virt. eigenvalues -- 1.90126 1.96641 1.99659 2.00471 2.03514 Alpha virt. eigenvalues -- 2.13805 2.17525 2.21715 2.24343 2.26907 Alpha virt. eigenvalues -- 2.34645 2.37864 2.46499 2.48198 2.52280 Alpha virt. eigenvalues -- 2.60264 2.61663 2.78683 2.81643 2.89447 Alpha virt. eigenvalues -- 2.91907 4.09936 4.16416 4.19587 4.36677 Alpha virt. eigenvalues -- 4.38879 4.51832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.737516 0.369079 0.400174 -0.035180 -0.039298 0.697578 2 H 0.369079 0.614488 -0.060775 -0.001328 0.005628 -0.048269 3 C 0.400174 -0.060775 5.063848 0.363069 0.369599 -0.033100 4 H -0.035180 -0.001328 0.363069 0.599572 -0.034816 0.000453 5 H -0.039298 0.005628 0.369599 -0.034816 0.595034 -0.006837 6 C 0.697578 -0.048269 -0.033100 0.000453 -0.006837 4.993638 7 H -0.023839 -0.009171 0.005537 -0.000230 0.000044 0.365814 8 H -0.034887 0.006737 -0.014286 0.000217 0.007304 0.370069 9 C 0.002104 -0.000605 -0.048079 0.005059 -0.005944 0.001585 10 H -0.000605 0.000046 -0.001662 -0.000050 0.004146 0.000304 11 C 0.001585 0.000304 -0.001001 -0.000107 0.000194 -0.000214 12 H -0.000030 0.000001 -0.000152 0.000004 0.000004 0.000015 13 H -0.000018 0.000022 0.000263 -0.000009 0.000017 0.000009 14 C -0.048079 -0.001662 0.339646 -0.036510 -0.037152 -0.001001 15 H 0.005059 -0.000050 -0.036510 -0.003046 -0.002651 -0.000107 16 H -0.005944 0.004146 -0.037152 -0.002651 0.005347 0.000194 7 8 9 10 11 12 1 C -0.023839 -0.034887 0.002104 -0.000605 0.001585 -0.000030 2 H -0.009171 0.006737 -0.000605 0.000046 0.000304 0.000001 3 C 0.005537 -0.014286 -0.048079 -0.001662 -0.001001 -0.000152 4 H -0.000230 0.000217 0.005059 -0.000050 -0.000107 0.000004 5 H 0.000044 0.007304 -0.005944 0.004146 0.000194 0.000004 6 C 0.365814 0.370069 0.001585 0.000304 -0.000214 0.000015 7 H 0.571807 -0.046162 -0.000030 0.000001 0.000015 0.000000 8 H -0.046162 0.578659 -0.000018 0.000022 0.000009 0.000000 9 C -0.000030 -0.000018 4.737516 0.369079 0.697578 -0.023839 10 H 0.000001 0.000022 0.369079 0.614488 -0.048269 -0.009171 11 C 0.000015 0.000009 0.697578 -0.048269 4.993638 0.365814 12 H 0.000000 0.000000 -0.023839 -0.009171 0.365814 0.571807 13 H 0.000000 0.000000 -0.034887 0.006737 0.370069 -0.046162 14 C -0.000152 0.000263 0.400174 -0.060775 -0.033100 0.005537 15 H 0.000004 -0.000009 -0.035180 -0.001328 0.000453 -0.000230 16 H 0.000004 0.000017 -0.039298 0.005628 -0.006837 0.000044 13 14 15 16 1 C -0.000018 -0.048079 0.005059 -0.005944 2 H 0.000022 -0.001662 -0.000050 0.004146 3 C 0.000263 0.339646 -0.036510 -0.037152 4 H -0.000009 -0.036510 -0.003046 -0.002651 5 H 0.000017 -0.037152 -0.002651 0.005347 6 C 0.000009 -0.001001 -0.000107 0.000194 7 H 0.000000 -0.000152 0.000004 0.000004 8 H 0.000000 0.000263 -0.000009 0.000017 9 C -0.034887 0.400174 -0.035180 -0.039298 10 H 0.006737 -0.060775 -0.001328 0.005628 11 C 0.370069 -0.033100 0.000453 -0.006837 12 H -0.046162 0.005537 -0.000230 0.000044 13 H 0.578659 -0.014286 0.000217 0.007304 14 C -0.014286 5.063848 0.363069 0.369599 15 H 0.000217 0.363069 0.599572 -0.034816 16 H 0.007304 0.369599 -0.034816 0.595034 Mulliken charges: 1 1 C -0.025214 2 H 0.121410 3 C -0.309420 4 H 0.145553 5 H 0.139379 6 C -0.340131 7 H 0.136358 8 H 0.132064 9 C -0.025214 10 H 0.121410 11 C -0.340131 12 H 0.136358 13 H 0.132064 14 C -0.309420 15 H 0.145553 16 H 0.139379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096196 3 C -0.024487 6 C -0.071709 9 C 0.096196 11 C -0.071709 14 C -0.024487 Electronic spatial extent (au): = 733.6434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4314 Tot= 0.4314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7567 YY= -40.3938 ZZ= -37.4075 XY= 0.3264 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0959 YY= -2.5411 ZZ= 0.4452 XY= 0.3264 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3268 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5791 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0933 XYZ= 0.4221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6549 YYYY= -679.7552 ZZZZ= -249.9109 XXXY= 34.9664 XXXZ= 0.0000 YYYX= 41.3417 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.5049 XXZZ= -62.2067 YYZZ= -134.9214 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5779 N-N= 2.187357561191D+02 E-N=-9.797393061204D+02 KE= 2.325020745456D+02 Symmetry A KE= 1.173236000491D+02 Symmetry B KE= 1.151784744965D+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 -0.000305572 -0.009577869 0.017394483 2 1 0.010268218 0.000459350 -0.001328577 3 6 0.009272453 -0.004778502 -0.008506774 4 1 0.001837754 0.003355928 0.007511175 5 1 -0.008266895 0.000825475 0.000502282 6 6 -0.005567929 0.005865179 -0.008511509 7 1 0.003743625 0.005176058 -0.007802803 8 1 -0.009942197 -0.000057882 0.000741724 9 6 0.000305572 0.009577869 0.017394483 10 1 -0.010268218 -0.000459350 -0.001328577 11 6 0.005567929 -0.005865179 -0.008511509 12 1 -0.003743625 -0.005176058 -0.007802803 13 1 0.009942197 0.000057882 0.000741724 14 6 -0.009272453 0.004778502 -0.008506774 15 1 -0.001837754 -0.003355928 0.007511175 16 1 0.008266895 -0.000825475 0.000502282 ------------------------------------------------------------------- Cartesian Forces: Max 0.017394483 RMS 0.006958982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022351205 RMS 0.005360696 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00657 0.00657 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09226 0.09226 Eigenvalues --- 0.12760 0.12760 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27574 0.31525 0.31525 Eigenvalues --- 0.35165 0.35165 0.35405 0.35405 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36817 0.36817 Eigenvalues --- 0.63024 0.63024 RFO step: Lambda=-4.37548076D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03998285 RMS(Int)= 0.00019636 Iteration 2 RMS(Cart)= 0.00027338 RMS(Int)= 0.00002562 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002562 ClnCor: largest displacement from symmetrization is 2.17D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.01036 0.00000 0.02814 0.02814 2.06304 R2 2.85022 -0.00003 0.00000 -0.00009 -0.00009 2.85013 R3 2.48624 0.02235 0.00000 0.03522 0.03522 2.52146 R4 2.05408 0.00838 0.00000 0.02354 0.02354 2.07762 R5 2.05023 0.00827 0.00000 0.02308 0.02308 2.07330 R6 2.93079 0.00085 0.00000 0.00303 0.00303 2.93382 R7 2.02822 0.01008 0.00000 0.02707 0.02707 2.05529 R8 2.03068 0.00997 0.00000 0.02687 0.02687 2.05755 R9 2.03490 0.01036 0.00000 0.02814 0.02814 2.06304 R10 2.48624 0.02235 0.00000 0.03522 0.03522 2.52146 R11 2.85022 -0.00003 0.00000 -0.00009 -0.00009 2.85013 R12 2.02822 0.01008 0.00000 0.02707 0.02707 2.05529 R13 2.03068 0.00997 0.00000 0.02687 0.02687 2.05755 R14 2.05408 0.00838 0.00000 0.02354 0.02354 2.07762 R15 2.05023 0.00827 0.00000 0.02308 0.02308 2.07330 A1 2.01277 -0.00039 0.00000 -0.00112 -0.00112 2.01165 A2 2.08919 -0.00117 0.00000 -0.00584 -0.00584 2.08335 A3 2.18123 0.00156 0.00000 0.00696 0.00696 2.18819 A4 1.90756 -0.00077 0.00000 -0.00105 -0.00104 1.90651 A5 1.91952 -0.00153 0.00000 -0.00489 -0.00498 1.91453 A6 1.95556 0.00412 0.00000 0.02154 0.02149 1.97705 A7 1.87550 0.00007 0.00000 -0.01061 -0.01065 1.86486 A8 1.89181 -0.00149 0.00000 -0.00762 -0.00765 1.88416 A9 1.91195 -0.00054 0.00000 0.00125 0.00120 1.91316 A10 2.12651 0.00035 0.00000 0.00211 0.00211 2.12862 A11 2.12686 -0.00025 0.00000 -0.00154 -0.00154 2.12532 A12 2.02981 -0.00009 0.00000 -0.00056 -0.00056 2.02925 A13 2.08919 -0.00117 0.00000 -0.00584 -0.00584 2.08335 A14 2.01277 -0.00039 0.00000 -0.00112 -0.00112 2.01165 A15 2.18123 0.00156 0.00000 0.00696 0.00696 2.18819 A16 2.12651 0.00035 0.00000 0.00211 0.00211 2.12862 A17 2.12686 -0.00025 0.00000 -0.00154 -0.00154 2.12532 A18 2.02981 -0.00009 0.00000 -0.00056 -0.00056 2.02925 A19 1.95556 0.00412 0.00000 0.02154 0.02149 1.97705 A20 1.89181 -0.00149 0.00000 -0.00762 -0.00765 1.88416 A21 1.91195 -0.00054 0.00000 0.00125 0.00120 1.91316 A22 1.90756 -0.00077 0.00000 -0.00105 -0.00104 1.90651 A23 1.91952 -0.00153 0.00000 -0.00489 -0.00498 1.91453 A24 1.87550 0.00007 0.00000 -0.01061 -0.01065 1.86486 D1 1.11764 0.00052 0.00000 0.00771 0.00772 1.12536 D2 -3.11053 -0.00076 0.00000 -0.00868 -0.00867 -3.11920 D3 -0.97958 0.00028 0.00000 0.00418 0.00416 -0.97541 D4 -2.02326 0.00051 0.00000 0.00703 0.00704 -2.01622 D5 0.03175 -0.00077 0.00000 -0.00936 -0.00935 0.02240 D6 2.16270 0.00027 0.00000 0.00350 0.00348 2.16619 D7 -0.00181 -0.00003 0.00000 -0.00089 -0.00089 -0.00269 D8 3.13647 0.00005 0.00000 0.00129 0.00129 3.13776 D9 3.13907 -0.00001 0.00000 -0.00018 -0.00018 3.13889 D10 -0.00583 0.00007 0.00000 0.00200 0.00200 -0.00383 D11 -1.12017 0.00004 0.00000 -0.01141 -0.01147 -1.13165 D12 3.05664 -0.00057 0.00000 -0.01851 -0.01853 3.03811 D13 1.01509 0.00049 0.00000 -0.00218 -0.00219 1.01290 D14 3.05664 -0.00057 0.00000 -0.01851 -0.01853 3.03811 D15 0.95026 -0.00119 0.00000 -0.02561 -0.02558 0.92468 D16 -1.09128 -0.00012 0.00000 -0.00928 -0.00925 -1.10053 D17 1.01509 0.00049 0.00000 -0.00218 -0.00219 1.01290 D18 -1.09128 -0.00012 0.00000 -0.00928 -0.00925 -1.10053 D19 -3.13283 0.00095 0.00000 0.00705 0.00709 -3.12573 D20 -0.00181 -0.00003 0.00000 -0.00089 -0.00089 -0.00269 D21 3.13647 0.00005 0.00000 0.00129 0.00129 3.13776 D22 3.13907 -0.00001 0.00000 -0.00018 -0.00018 3.13889 D23 -0.00583 0.00007 0.00000 0.00200 0.00200 -0.00383 D24 -0.97958 0.00028 0.00000 0.00418 0.00416 -0.97541 D25 1.11764 0.00052 0.00000 0.00771 0.00772 1.12536 D26 -3.11053 -0.00076 0.00000 -0.00868 -0.00867 -3.11920 D27 2.16270 0.00027 0.00000 0.00350 0.00348 2.16619 D28 -2.02326 0.00051 0.00000 0.00703 0.00704 -2.01622 D29 0.03175 -0.00077 0.00000 -0.00936 -0.00935 0.02240 Item Value Threshold Converged? Maximum Force 0.022351 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.148968 0.001800 NO RMS Displacement 0.040020 0.001200 NO Predicted change in Energy=-2.216329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253786 1.539609 -0.105997 2 1 0 1.339707 1.571495 -0.213701 3 6 0 -0.253555 0.733678 1.063538 4 1 0 0.076668 1.206378 1.999621 5 1 0 -1.350620 0.744237 1.071732 6 6 0 -0.510310 2.191540 -0.984349 7 1 0 -0.084078 2.759480 -1.808165 8 1 0 -1.596947 2.183240 -0.916118 9 6 0 -0.253786 -1.539609 -0.105997 10 1 0 -1.339707 -1.571495 -0.213701 11 6 0 0.510310 -2.191540 -0.984349 12 1 0 0.084078 -2.759480 -1.808165 13 1 0 1.596947 -2.183240 -0.916118 14 6 0 0.253555 -0.733678 1.063538 15 1 0 -0.076668 -1.206378 1.999621 16 1 0 1.350620 -0.744237 1.071732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091714 0.000000 3 C 1.508221 2.207207 0.000000 4 H 2.139168 2.574368 1.099429 0.000000 5 H 2.143310 3.094277 1.097146 1.764002 0.000000 6 C 1.334301 2.097836 2.526881 3.196743 2.651090 7 H 2.121230 2.445565 3.518420 4.115483 3.736194 8 H 2.120323 3.080837 2.797315 3.500968 2.466365 9 C 3.120771 3.497111 2.556490 3.476099 2.793929 10 H 3.497111 4.130089 2.850418 3.823805 2.648598 11 C 3.841715 3.929660 3.651607 4.542903 4.038479 12 H 4.626915 4.782914 4.534625 5.497938 4.756911 13 H 4.039800 3.828524 3.981433 4.722530 4.605412 14 C 2.556490 2.850418 1.552512 2.161332 2.181210 15 H 3.476099 3.823805 2.161332 2.417623 2.507753 16 H 2.793929 2.648598 2.181210 2.507753 3.084193 6 7 8 9 10 6 C 0.000000 7 H 1.087613 0.000000 8 H 1.088809 1.848398 0.000000 9 C 3.841715 4.626915 4.039800 0.000000 10 H 3.929660 4.782914 3.828524 1.091714 0.000000 11 C 4.500339 5.054164 4.856324 1.334301 2.097836 12 H 5.054164 5.521522 5.296421 2.121230 2.445565 13 H 4.856324 5.296421 5.409908 2.120323 3.080837 14 C 3.651607 4.534625 3.981433 1.508221 2.207207 15 H 4.542903 5.497938 4.722530 2.139168 2.574368 16 H 4.038479 4.756911 4.605412 2.143310 3.094277 11 12 13 14 15 11 C 0.000000 12 H 1.087613 0.000000 13 H 1.088809 1.848398 0.000000 14 C 2.526881 3.518420 2.797315 0.000000 15 H 3.196743 4.115483 3.500968 1.099429 0.000000 16 H 2.651090 3.736194 2.466365 1.097146 1.764002 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 0.253630 1.539634 -0.104802 2 1 0 1.339547 1.571631 -0.212506 3 6 0 -0.253630 0.733652 1.064733 4 1 0 0.076546 1.206386 2.000816 5 1 0 -1.350695 0.744100 1.072927 6 6 0 -0.510532 2.191488 -0.983155 7 1 0 -0.084357 2.759472 -1.806970 8 1 0 -1.597168 2.183078 -0.914923 9 6 0 -0.253630 -1.539634 -0.104802 10 1 0 -1.339547 -1.571631 -0.212506 11 6 0 0.510532 -2.191488 -0.983155 12 1 0 0.084357 -2.759472 -1.806970 13 1 0 1.597168 -2.183078 -0.914923 14 6 0 0.253630 -0.733652 1.064733 15 1 0 -0.076546 -1.206386 2.000816 16 1 0 1.350695 -0.744100 1.072927 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7702355 2.0982229 1.7300838 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5232054683 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\CHAIRTS_IRC_OPT_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000218 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (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) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610653821 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 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 -0.001770377 -0.000423856 0.001031093 2 1 -0.000042450 0.000407111 -0.000634219 3 6 0.001878021 -0.001024695 -0.002379627 4 1 -0.000138887 -0.000021714 0.000534306 5 1 -0.000485570 0.000178543 0.000328011 6 6 0.000966230 -0.000377012 0.000338111 7 1 0.000077097 -0.000239107 0.000553153 8 1 0.000287944 -0.000245286 0.000229173 9 6 0.001770377 0.000423856 0.001031093 10 1 0.000042450 -0.000407111 -0.000634219 11 6 -0.000966230 0.000377012 0.000338111 12 1 -0.000077097 0.000239107 0.000553153 13 1 -0.000287944 0.000245286 0.000229173 14 6 -0.001878021 0.001024695 -0.002379627 15 1 0.000138887 0.000021714 0.000534306 16 1 0.000485570 -0.000178543 0.000328011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379627 RMS 0.000856875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925026 RMS 0.000590484 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 Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4177D-01 Trust test= 9.56D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00657 0.00657 0.01721 0.01721 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03975 Eigenvalues --- 0.03977 0.05331 0.05387 0.09429 0.09433 Eigenvalues --- 0.12878 0.12902 0.15900 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21659 0.21966 Eigenvalues --- 0.22000 0.22018 0.27511 0.31060 0.31525 Eigenvalues --- 0.34885 0.35165 0.35304 0.35405 0.36377 Eigenvalues --- 0.36381 0.36656 0.36704 0.36817 0.37739 Eigenvalues --- 0.63024 0.67048 RFO step: Lambda=-8.20864734D-05 EMin= 2.30319765D-03 Quartic linear search produced a step of -0.01713. Iteration 1 RMS(Cart)= 0.00633999 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 1.93D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06304 0.00003 -0.00048 0.00106 0.00058 2.06362 R2 2.85013 -0.00180 0.00000 -0.00562 -0.00562 2.84451 R3 2.52146 -0.00193 -0.00060 -0.00178 -0.00238 2.51908 R4 2.07762 0.00040 -0.00040 0.00194 0.00154 2.07916 R5 2.07330 0.00049 -0.00040 0.00215 0.00176 2.07506 R6 2.93382 -0.00191 -0.00005 -0.00669 -0.00674 2.92708 R7 2.05529 -0.00051 -0.00046 -0.00043 -0.00090 2.05439 R8 2.05755 -0.00027 -0.00046 0.00019 -0.00027 2.05728 R9 2.06304 0.00003 -0.00048 0.00106 0.00058 2.06362 R10 2.52146 -0.00193 -0.00060 -0.00178 -0.00238 2.51908 R11 2.85013 -0.00180 0.00000 -0.00562 -0.00562 2.84451 R12 2.05529 -0.00051 -0.00046 -0.00043 -0.00090 2.05439 R13 2.05755 -0.00027 -0.00046 0.00019 -0.00027 2.05728 R14 2.07762 0.00040 -0.00040 0.00194 0.00154 2.07916 R15 2.07330 0.00049 -0.00040 0.00215 0.00176 2.07506 A1 2.01165 0.00082 0.00002 0.00491 0.00493 2.01657 A2 2.08335 -0.00073 0.00010 -0.00478 -0.00468 2.07867 A3 2.18819 -0.00008 -0.00012 -0.00014 -0.00025 2.18794 A4 1.90651 0.00002 0.00002 0.00104 0.00107 1.90758 A5 1.91453 -0.00017 0.00009 0.00039 0.00047 1.91500 A6 1.97705 0.00062 -0.00037 0.00448 0.00411 1.98116 A7 1.86486 -0.00010 0.00018 -0.00422 -0.00403 1.86082 A8 1.88416 -0.00035 0.00013 -0.00277 -0.00265 1.88151 A9 1.91316 -0.00006 -0.00002 0.00052 0.00049 1.91365 A10 2.12862 -0.00018 -0.00004 -0.00102 -0.00106 2.12756 A11 2.12532 -0.00026 0.00003 -0.00167 -0.00165 2.12367 A12 2.02925 0.00044 0.00001 0.00270 0.00271 2.03196 A13 2.08335 -0.00073 0.00010 -0.00478 -0.00468 2.07867 A14 2.01165 0.00082 0.00002 0.00491 0.00493 2.01657 A15 2.18819 -0.00008 -0.00012 -0.00014 -0.00025 2.18794 A16 2.12862 -0.00018 -0.00004 -0.00102 -0.00106 2.12756 A17 2.12532 -0.00026 0.00003 -0.00167 -0.00165 2.12367 A18 2.02925 0.00044 0.00001 0.00270 0.00271 2.03196 A19 1.97705 0.00062 -0.00037 0.00448 0.00411 1.98116 A20 1.88416 -0.00035 0.00013 -0.00277 -0.00265 1.88151 A21 1.91316 -0.00006 -0.00002 0.00052 0.00049 1.91365 A22 1.90651 0.00002 0.00002 0.00104 0.00107 1.90758 A23 1.91453 -0.00017 0.00009 0.00039 0.00047 1.91500 A24 1.86486 -0.00010 0.00018 -0.00422 -0.00403 1.86082 D1 1.12536 0.00004 -0.00013 -0.00105 -0.00118 1.12418 D2 -3.11920 -0.00017 0.00015 -0.00531 -0.00517 -3.12437 D3 -0.97541 0.00006 -0.00007 -0.00120 -0.00128 -0.97669 D4 -2.01622 0.00006 -0.00012 0.00027 0.00016 -2.01607 D5 0.02240 -0.00015 0.00016 -0.00399 -0.00383 0.01857 D6 2.16619 0.00008 -0.00006 0.00012 0.00007 2.16625 D7 -0.00269 -0.00010 0.00002 -0.00272 -0.00271 -0.00540 D8 3.13776 -0.00004 -0.00002 -0.00079 -0.00081 3.13695 D9 3.13889 -0.00012 0.00000 -0.00410 -0.00409 3.13480 D10 -0.00383 -0.00006 -0.00003 -0.00216 -0.00220 -0.00603 D11 -1.13165 0.00000 0.00020 -0.00436 -0.00416 -1.13581 D12 3.03811 -0.00018 0.00032 -0.00660 -0.00628 3.03183 D13 1.01290 0.00017 0.00004 -0.00033 -0.00029 1.01261 D14 3.03811 -0.00018 0.00032 -0.00660 -0.00628 3.03183 D15 0.92468 -0.00036 0.00044 -0.00884 -0.00840 0.91629 D16 -1.10053 -0.00001 0.00016 -0.00257 -0.00241 -1.10293 D17 1.01290 0.00017 0.00004 -0.00033 -0.00029 1.01261 D18 -1.10053 -0.00001 0.00016 -0.00257 -0.00241 -1.10293 D19 -3.12573 0.00034 -0.00012 0.00371 0.00358 -3.12215 D20 -0.00269 -0.00010 0.00002 -0.00272 -0.00271 -0.00540 D21 3.13776 -0.00004 -0.00002 -0.00079 -0.00081 3.13695 D22 3.13889 -0.00012 0.00000 -0.00410 -0.00409 3.13480 D23 -0.00383 -0.00006 -0.00003 -0.00216 -0.00220 -0.00603 D24 -0.97541 0.00006 -0.00007 -0.00120 -0.00128 -0.97669 D25 1.12536 0.00004 -0.00013 -0.00105 -0.00118 1.12418 D26 -3.11920 -0.00017 0.00015 -0.00531 -0.00517 -3.12437 D27 2.16619 0.00008 -0.00006 0.00012 0.00007 2.16625 D28 -2.01622 0.00006 -0.00012 0.00027 0.00016 -2.01607 D29 0.02240 -0.00015 0.00016 -0.00399 -0.00383 0.01857 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.019736 0.001800 NO RMS Displacement 0.006327 0.001200 NO Predicted change in Energy=-4.197141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254084 1.541810 -0.105855 2 1 0 1.339862 1.579598 -0.216173 3 6 0 -0.252250 0.732242 1.057758 4 1 0 0.076239 1.201193 1.997286 5 1 0 -1.350211 0.744442 1.067811 6 6 0 -0.509626 2.195614 -0.981230 7 1 0 -0.082675 2.769924 -1.799614 8 1 0 -1.596104 2.182920 -0.913421 9 6 0 -0.254084 -1.541810 -0.105855 10 1 0 -1.339862 -1.579598 -0.216173 11 6 0 0.509626 -2.195614 -0.981230 12 1 0 0.082675 -2.769924 -1.799614 13 1 0 1.596104 -2.182920 -0.913421 14 6 0 0.252250 -0.732242 1.057758 15 1 0 -0.076239 -1.201193 1.997286 16 1 0 1.350211 -0.744442 1.067811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092022 0.000000 3 C 1.505247 2.208106 0.000000 4 H 2.137955 2.576691 1.100243 0.000000 5 H 2.141740 3.095576 1.098075 1.762755 0.000000 6 C 1.333040 2.094133 2.522930 3.194319 2.647840 7 H 2.119077 2.438805 3.513613 4.111279 3.732473 8 H 2.118108 3.077344 2.792124 3.497533 2.460684 9 C 3.125212 3.506569 2.554469 3.472231 2.793910 10 H 3.506569 4.142637 2.854891 3.825904 2.655162 11 C 3.847067 3.940410 3.648324 4.538468 4.037511 12 H 4.635650 4.796472 4.532319 5.494203 4.756685 13 H 4.040643 3.835147 3.974938 4.715340 4.601684 14 C 2.554469 2.854891 1.548946 2.156818 2.179123 15 H 3.472231 3.825904 2.156818 2.407221 2.504481 16 H 2.793910 2.655162 2.179123 2.504481 3.083675 6 7 8 9 10 6 C 0.000000 7 H 1.087138 0.000000 8 H 1.088666 1.849426 0.000000 9 C 3.847067 4.635650 4.040643 0.000000 10 H 3.940410 4.796472 3.835147 1.092022 0.000000 11 C 4.507967 5.067262 4.859039 1.333040 2.094133 12 H 5.067262 5.542316 5.304178 2.119077 2.438805 13 H 4.859039 5.304178 5.408396 2.118108 3.077344 14 C 3.648324 4.532319 3.974938 1.505247 2.208106 15 H 4.538468 5.494203 4.715340 2.137955 2.576691 16 H 4.037511 4.756685 4.601684 2.141740 3.095576 11 12 13 14 15 11 C 0.000000 12 H 1.087138 0.000000 13 H 1.088666 1.849426 0.000000 14 C 2.522930 3.513613 2.792124 0.000000 15 H 3.194319 4.111279 3.497533 1.100243 0.000000 16 H 2.647840 3.732473 2.460684 1.098075 1.762755 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 0.252840 1.542015 -0.104113 2 1 0 1.338587 1.580678 -0.214431 3 6 0 -0.252840 0.732038 1.059500 4 1 0 0.075270 1.201254 1.999029 5 1 0 -1.350811 0.743352 1.069554 6 6 0 -0.511397 2.195203 -0.979488 7 1 0 -0.084909 2.769857 -1.797871 8 1 0 -1.597864 2.181632 -0.911679 9 6 0 -0.252840 -1.542015 -0.104113 10 1 0 -1.338587 -1.580678 -0.214431 11 6 0 0.511397 -2.195203 -0.979488 12 1 0 0.084909 -2.769857 -1.797871 13 1 0 1.597864 -2.181632 -0.911679 14 6 0 0.252840 -0.732038 1.059500 15 1 0 -0.075270 -1.201254 1.999029 16 1 0 1.350811 -0.743352 1.069554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8068777 2.0926152 1.7294837 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6597185201 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\CHAIRTS_IRC_OPT_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000211 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (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) (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) (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610703792 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0103 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 -0.000220454 -0.000127467 0.000471424 2 1 -0.000130912 0.000092648 -0.000142722 3 6 0.000573953 -0.000197239 -0.000455198 4 1 -0.000116085 0.000029777 0.000063217 5 1 -0.000007673 0.000105189 0.000080755 6 6 -0.000010405 0.000161163 -0.000226836 7 1 -0.000030213 -0.000132154 0.000182612 8 1 0.000155741 -0.000043557 0.000026748 9 6 0.000220454 0.000127467 0.000471424 10 1 0.000130912 -0.000092648 -0.000142722 11 6 0.000010405 -0.000161163 -0.000226836 12 1 0.000030213 0.000132154 0.000182612 13 1 -0.000155741 0.000043557 0.000026748 14 6 -0.000573953 0.000197239 -0.000455198 15 1 0.000116085 -0.000029777 0.000063217 16 1 0.000007673 -0.000105189 0.000080755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573953 RMS 0.000214169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341993 RMS 0.000120165 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= -5.00D-05 DEPred=-4.20D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.7479D-01 7.7699D-02 Trust test= 1.19D+00 RLast= 2.59D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00654 0.00657 0.01715 0.01720 Eigenvalues --- 0.03198 0.03204 0.03204 0.03216 0.03945 Eigenvalues --- 0.03977 0.04845 0.05382 0.09469 0.09522 Eigenvalues --- 0.12786 0.12931 0.14636 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.20658 0.21962 Eigenvalues --- 0.22000 0.22053 0.27917 0.30449 0.31525 Eigenvalues --- 0.35008 0.35165 0.35357 0.35405 0.36381 Eigenvalues --- 0.36422 0.36656 0.36709 0.36817 0.37292 Eigenvalues --- 0.63024 0.67633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.53112682D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23594 -0.23594 Iteration 1 RMS(Cart)= 0.00312410 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 2.21D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 -0.00011 0.00014 -0.00034 -0.00021 2.06342 R2 2.84451 -0.00034 -0.00133 -0.00029 -0.00161 2.84289 R3 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R4 2.07916 0.00003 0.00036 -0.00006 0.00031 2.07947 R5 2.07506 0.00001 0.00041 -0.00018 0.00023 2.07529 R6 2.92708 -0.00018 -0.00159 0.00049 -0.00110 2.92598 R7 2.05439 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R8 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 R9 2.06362 -0.00011 0.00014 -0.00034 -0.00021 2.06342 R10 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R11 2.84451 -0.00034 -0.00133 -0.00029 -0.00161 2.84289 R12 2.05439 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R13 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 R14 2.07916 0.00003 0.00036 -0.00006 0.00031 2.07947 R15 2.07506 0.00001 0.00041 -0.00018 0.00023 2.07529 A1 2.01657 0.00015 0.00116 0.00033 0.00149 2.01807 A2 2.07867 -0.00022 -0.00110 -0.00078 -0.00188 2.07679 A3 2.18794 0.00007 -0.00006 0.00045 0.00039 2.18833 A4 1.90758 -0.00006 0.00025 0.00001 0.00026 1.90784 A5 1.91500 -0.00014 0.00011 -0.00110 -0.00100 1.91400 A6 1.98116 0.00032 0.00097 0.00166 0.00263 1.98379 A7 1.86082 -0.00004 -0.00095 -0.00127 -0.00223 1.85860 A8 1.88151 -0.00007 -0.00062 0.00056 -0.00006 1.88145 A9 1.91365 -0.00003 0.00012 -0.00001 0.00010 1.91375 A10 2.12756 -0.00005 -0.00025 -0.00018 -0.00043 2.12713 A11 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A12 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 A13 2.07867 -0.00022 -0.00110 -0.00078 -0.00188 2.07679 A14 2.01657 0.00015 0.00116 0.00033 0.00149 2.01807 A15 2.18794 0.00007 -0.00006 0.00045 0.00039 2.18833 A16 2.12756 -0.00005 -0.00025 -0.00018 -0.00043 2.12713 A17 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A18 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 A19 1.98116 0.00032 0.00097 0.00166 0.00263 1.98379 A20 1.88151 -0.00007 -0.00062 0.00056 -0.00006 1.88145 A21 1.91365 -0.00003 0.00012 -0.00001 0.00010 1.91375 A22 1.90758 -0.00006 0.00025 0.00001 0.00026 1.90784 A23 1.91500 -0.00014 0.00011 -0.00110 -0.00100 1.91400 A24 1.86082 -0.00004 -0.00095 -0.00127 -0.00223 1.85860 D1 1.12418 0.00008 -0.00028 0.00113 0.00085 1.12503 D2 -3.12437 -0.00008 -0.00122 -0.00103 -0.00225 -3.12662 D3 -0.97669 0.00000 -0.00030 -0.00070 -0.00100 -0.97769 D4 -2.01607 0.00007 0.00004 0.00003 0.00006 -2.01600 D5 0.01857 -0.00009 -0.00090 -0.00213 -0.00303 0.01554 D6 2.16625 -0.00001 0.00002 -0.00180 -0.00178 2.16447 D7 -0.00540 0.00000 -0.00064 0.00012 -0.00052 -0.00592 D8 3.13695 -0.00002 -0.00019 -0.00075 -0.00094 3.13601 D9 3.13480 0.00001 -0.00097 0.00125 0.00029 3.13509 D10 -0.00603 -0.00001 -0.00052 0.00039 -0.00013 -0.00616 D11 -1.13581 0.00005 -0.00098 0.00542 0.00444 -1.13137 D12 3.03183 -0.00003 -0.00148 0.00394 0.00246 3.03429 D13 1.01261 0.00007 -0.00007 0.00515 0.00508 1.01770 D14 3.03183 -0.00003 -0.00148 0.00394 0.00246 3.03429 D15 0.91629 -0.00011 -0.00198 0.00247 0.00049 0.91678 D16 -1.10293 -0.00001 -0.00057 0.00368 0.00311 -1.09982 D17 1.01261 0.00007 -0.00007 0.00515 0.00508 1.01770 D18 -1.10293 -0.00001 -0.00057 0.00368 0.00311 -1.09982 D19 -3.12215 0.00008 0.00085 0.00488 0.00573 -3.11642 D20 -0.00540 0.00000 -0.00064 0.00012 -0.00052 -0.00592 D21 3.13695 -0.00002 -0.00019 -0.00075 -0.00094 3.13601 D22 3.13480 0.00001 -0.00097 0.00125 0.00029 3.13509 D23 -0.00603 -0.00001 -0.00052 0.00039 -0.00013 -0.00616 D24 -0.97669 0.00000 -0.00030 -0.00070 -0.00100 -0.97769 D25 1.12418 0.00008 -0.00028 0.00113 0.00085 1.12503 D26 -3.12437 -0.00008 -0.00122 -0.00103 -0.00225 -3.12662 D27 2.16625 -0.00001 0.00002 -0.00180 -0.00178 2.16447 D28 -2.01607 0.00007 0.00004 0.00003 0.00006 -2.01600 D29 0.01857 -0.00009 -0.00090 -0.00213 -0.00303 0.01554 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008293 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-3.845010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253763 1.542684 -0.106504 2 1 0 1.339031 1.580882 -0.220562 3 6 0 -0.250118 0.732665 1.056756 4 1 0 0.079972 1.200783 1.996330 5 1 0 -1.348130 0.748043 1.069774 6 6 0 -0.511130 2.197312 -0.980183 7 1 0 -0.085025 2.771645 -1.798543 8 1 0 -1.597275 2.184497 -0.910506 9 6 0 -0.253763 -1.542684 -0.106504 10 1 0 -1.339031 -1.580882 -0.220562 11 6 0 0.511130 -2.197312 -0.980183 12 1 0 0.085025 -2.771645 -1.798543 13 1 0 1.597275 -2.184497 -0.910506 14 6 0 0.250118 -0.732665 1.056756 15 1 0 -0.079972 -1.200783 1.996330 16 1 0 1.348130 -0.748043 1.069774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091913 0.000000 3 C 1.504395 2.208259 0.000000 4 H 2.137524 2.577656 1.100405 0.000000 5 H 2.140361 3.095063 1.098197 1.761521 0.000000 6 C 1.333009 2.092870 2.522388 3.194072 2.646369 7 H 2.118518 2.436366 3.512468 4.110461 3.730635 8 H 2.117707 3.076079 2.791553 3.497219 2.459061 9 C 3.126832 3.508085 2.555465 3.472737 2.797982 10 H 3.508085 4.143520 2.858281 3.829600 2.662506 11 C 3.849301 3.941724 3.648751 4.537904 4.041570 12 H 4.637338 4.796566 4.532686 5.493748 4.761237 13 H 4.042687 3.836768 3.974017 4.712963 4.603989 14 C 2.555465 2.858281 1.548362 2.156379 2.178775 15 H 3.472737 3.829600 2.156379 2.406887 2.502930 16 H 2.797982 2.662506 2.178775 2.502930 3.083520 6 7 8 9 10 6 C 0.000000 7 H 1.086801 0.000000 8 H 1.088453 1.849392 0.000000 9 C 3.849301 4.637338 4.042687 0.000000 10 H 3.941724 4.796566 3.836768 1.091913 0.000000 11 C 4.511954 5.071059 4.863175 1.333009 2.092870 12 H 5.071059 5.545898 5.308681 2.118518 2.436366 13 H 4.863175 5.308681 5.412325 2.117707 3.076079 14 C 3.648751 4.532686 3.974017 1.504395 2.208259 15 H 4.537904 5.493748 4.712963 2.137524 2.577656 16 H 4.041570 4.761237 4.603989 2.140361 3.095063 11 12 13 14 15 11 C 0.000000 12 H 1.086801 0.000000 13 H 1.088453 1.849392 0.000000 14 C 2.522388 3.512468 2.791553 0.000000 15 H 3.194072 4.110461 3.497219 1.100405 0.000000 16 H 2.646369 3.730635 2.459061 1.098197 1.761521 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 0.251291 1.543089 -0.104631 2 1 0 1.336496 1.583025 -0.218688 3 6 0 -0.251291 0.732263 1.058630 4 1 0 0.078048 1.200910 1.998203 5 1 0 -1.349327 0.745883 1.071647 6 6 0 -0.514649 2.196490 -0.978309 7 1 0 -0.089466 2.771505 -1.796669 8 1 0 -1.600772 2.181935 -0.908632 9 6 0 -0.251291 -1.543089 -0.104631 10 1 0 -1.336496 -1.583025 -0.218688 11 6 0 0.514649 -2.196490 -0.978309 12 1 0 0.089466 -2.771505 -1.796669 13 1 0 1.600772 -2.181935 -0.908632 14 6 0 0.251291 -0.732263 1.058630 15 1 0 -0.078048 -1.200910 1.998203 16 1 0 1.349327 -0.745883 1.071647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8154795 2.0899365 1.7282026 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6617519851 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\CHAIRTS_IRC_OPT_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000449 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (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) (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) (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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610707575 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0103 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 0.000116302 -0.000036119 -0.000001093 2 1 -0.000014518 0.000017960 0.000000330 3 6 -0.000064612 -0.000027052 0.000053980 4 1 0.000002842 -0.000038301 -0.000022334 5 1 -0.000000562 -0.000000238 0.000001055 6 6 -0.000074746 0.000009230 -0.000039561 7 1 0.000005408 0.000003273 0.000011088 8 1 -0.000000544 0.000010471 -0.000003465 9 6 -0.000116302 0.000036119 -0.000001093 10 1 0.000014518 -0.000017960 0.000000330 11 6 0.000074746 -0.000009230 -0.000039561 12 1 -0.000005408 -0.000003273 0.000011088 13 1 0.000000544 -0.000010471 -0.000003465 14 6 0.000064612 0.000027052 0.000053980 15 1 -0.000002842 0.000038301 -0.000022334 16 1 0.000000562 0.000000238 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116302 RMS 0.000036903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068876 RMS 0.000019854 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= -3.78D-06 DEPred=-3.85D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.7479D-01 4.4918D-02 Trust test= 9.84D-01 RLast= 1.50D-02 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00650 0.00657 0.01713 0.01727 Eigenvalues --- 0.03198 0.03204 0.03204 0.03214 0.03925 Eigenvalues --- 0.03956 0.04894 0.05376 0.09496 0.09662 Eigenvalues --- 0.12535 0.12949 0.14372 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16060 0.20846 0.21960 Eigenvalues --- 0.22000 0.22167 0.27693 0.31037 0.31525 Eigenvalues --- 0.35071 0.35165 0.35359 0.35405 0.36381 Eigenvalues --- 0.36422 0.36656 0.36710 0.36817 0.37162 Eigenvalues --- 0.63024 0.68309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.43728366D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90789 0.11685 -0.02473 Iteration 1 RMS(Cart)= 0.00071218 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 3.76D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R2 2.84289 0.00004 0.00001 0.00011 0.00012 2.84301 R3 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R4 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07937 R5 2.07529 0.00000 0.00002 -0.00003 0.00000 2.07529 R6 2.92598 -0.00005 -0.00006 -0.00010 -0.00016 2.92582 R7 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R8 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 R9 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R10 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R11 2.84289 0.00004 0.00001 0.00011 0.00012 2.84301 R12 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R13 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 R14 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07937 R15 2.07529 0.00000 0.00002 -0.00003 0.00000 2.07529 A1 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A2 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A3 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A4 1.90784 0.00001 0.00000 0.00002 0.00002 1.90786 A5 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A6 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98374 A7 1.85860 0.00000 0.00011 -0.00005 0.00006 1.85865 A8 1.88145 -0.00002 -0.00006 -0.00020 -0.00026 1.88119 A9 1.91375 0.00001 0.00000 0.00010 0.00011 1.91386 A10 2.12713 -0.00002 0.00001 -0.00013 -0.00012 2.12701 A11 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A12 2.03271 0.00000 0.00000 0.00001 0.00001 2.03272 A13 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A14 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A15 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A16 2.12713 -0.00002 0.00001 -0.00013 -0.00012 2.12701 A17 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A18 2.03271 0.00000 0.00000 0.00001 0.00001 2.03272 A19 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98374 A20 1.88145 -0.00002 -0.00006 -0.00020 -0.00026 1.88119 A21 1.91375 0.00001 0.00000 0.00010 0.00011 1.91386 A22 1.90784 0.00001 0.00000 0.00002 0.00002 1.90786 A23 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A24 1.85860 0.00000 0.00011 -0.00005 0.00006 1.85865 D1 1.12503 -0.00002 -0.00011 -0.00050 -0.00061 1.12442 D2 -3.12662 0.00000 0.00008 -0.00054 -0.00047 -3.12709 D3 -0.97769 0.00001 0.00006 -0.00033 -0.00027 -0.97796 D4 -2.01600 -0.00001 0.00000 -0.00019 -0.00020 -2.01620 D5 0.01554 0.00001 0.00018 -0.00024 -0.00005 0.01549 D6 2.16447 0.00001 0.00017 -0.00002 0.00015 2.16461 D7 -0.00592 0.00000 -0.00002 0.00001 -0.00001 -0.00593 D8 3.13601 0.00001 0.00007 0.00034 0.00041 3.13642 D9 3.13509 -0.00001 -0.00013 -0.00031 -0.00044 3.13465 D10 -0.00616 0.00000 -0.00004 0.00002 -0.00002 -0.00618 D11 -1.13137 -0.00001 -0.00051 -0.00065 -0.00116 -1.13254 D12 3.03429 -0.00001 -0.00038 -0.00060 -0.00098 3.03331 D13 1.01770 0.00000 -0.00048 -0.00048 -0.00096 1.01674 D14 3.03429 -0.00001 -0.00038 -0.00060 -0.00098 3.03331 D15 0.91678 0.00000 -0.00025 -0.00054 -0.00080 0.91598 D16 -1.09982 0.00000 -0.00035 -0.00043 -0.00078 -1.10060 D17 1.01770 0.00000 -0.00048 -0.00048 -0.00096 1.01674 D18 -1.09982 0.00000 -0.00035 -0.00043 -0.00078 -1.10060 D19 -3.11642 0.00000 -0.00044 -0.00032 -0.00076 -3.11718 D20 -0.00592 0.00000 -0.00002 0.00001 -0.00001 -0.00593 D21 3.13601 0.00001 0.00007 0.00034 0.00041 3.13642 D22 3.13509 -0.00001 -0.00013 -0.00031 -0.00044 3.13465 D23 -0.00616 0.00000 -0.00004 0.00002 -0.00002 -0.00618 D24 -0.97769 0.00001 0.00006 -0.00033 -0.00027 -0.97796 D25 1.12503 -0.00002 -0.00011 -0.00050 -0.00061 1.12442 D26 -3.12662 0.00000 0.00008 -0.00054 -0.00047 -3.12709 D27 2.16447 0.00001 0.00017 -0.00002 0.00015 2.16461 D28 -2.01600 -0.00001 0.00000 -0.00019 -0.00020 -2.01620 D29 0.01554 0.00001 0.00018 -0.00024 -0.00005 0.01549 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-8.074294D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,6) 1.333 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1004 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0982 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5484 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R10 R(9,11) 1.333 -DE/DX = 0.0001 ! ! R11 R(9,14) 1.5044 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.6267 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.9912 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.3821 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.3114 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.6643 -DE/DX = 0.0 ! ! A6 A(1,3,14) 113.6627 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.4897 -DE/DX = 0.0 ! ! A8 A(4,3,14) 107.7991 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.6499 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8756 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.6584 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4659 -DE/DX = 0.0 ! ! A13 A(10,9,11) 118.9912 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.6267 -DE/DX = 0.0 ! ! A15 A(11,9,14) 125.3821 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8756 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.6584 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.4659 -DE/DX = 0.0 ! ! A19 A(3,14,9) 113.6627 -DE/DX = 0.0 ! ! A20 A(3,14,15) 107.7991 -DE/DX = 0.0 ! ! A21 A(3,14,16) 109.6499 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.3114 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.6643 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.4897 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.4593 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.1422 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -56.0174 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.5084 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.8901 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 124.0149 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.3393 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.6804 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.6274 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.3529 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) -64.823 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 173.8522 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 58.3096 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) 173.8522 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 52.5274 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -63.0152 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) 58.3096 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -63.0152 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -178.5577 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.3393 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.6804 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.6274 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3529 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) -56.0174 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 64.4593 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -179.1422 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) 124.0149 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -115.5084 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 0.8901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253763 1.542684 -0.106504 2 1 0 1.339031 1.580882 -0.220562 3 6 0 -0.250118 0.732665 1.056756 4 1 0 0.079972 1.200783 1.996330 5 1 0 -1.348130 0.748043 1.069774 6 6 0 -0.511130 2.197312 -0.980183 7 1 0 -0.085025 2.771645 -1.798543 8 1 0 -1.597275 2.184497 -0.910506 9 6 0 -0.253763 -1.542684 -0.106504 10 1 0 -1.339031 -1.580882 -0.220562 11 6 0 0.511130 -2.197312 -0.980183 12 1 0 0.085025 -2.771645 -1.798543 13 1 0 1.597275 -2.184497 -0.910506 14 6 0 0.250118 -0.732665 1.056756 15 1 0 -0.079972 -1.200783 1.996330 16 1 0 1.348130 -0.748043 1.069774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091913 0.000000 3 C 1.504395 2.208259 0.000000 4 H 2.137524 2.577656 1.100405 0.000000 5 H 2.140361 3.095063 1.098197 1.761521 0.000000 6 C 1.333009 2.092870 2.522388 3.194072 2.646369 7 H 2.118518 2.436366 3.512468 4.110461 3.730635 8 H 2.117707 3.076079 2.791553 3.497219 2.459061 9 C 3.126832 3.508085 2.555465 3.472737 2.797982 10 H 3.508085 4.143520 2.858281 3.829600 2.662506 11 C 3.849301 3.941724 3.648751 4.537904 4.041570 12 H 4.637338 4.796566 4.532686 5.493748 4.761237 13 H 4.042687 3.836768 3.974017 4.712963 4.603989 14 C 2.555465 2.858281 1.548362 2.156379 2.178775 15 H 3.472737 3.829600 2.156379 2.406887 2.502930 16 H 2.797982 2.662506 2.178775 2.502930 3.083520 6 7 8 9 10 6 C 0.000000 7 H 1.086801 0.000000 8 H 1.088453 1.849392 0.000000 9 C 3.849301 4.637338 4.042687 0.000000 10 H 3.941724 4.796566 3.836768 1.091913 0.000000 11 C 4.511954 5.071059 4.863175 1.333009 2.092870 12 H 5.071059 5.545898 5.308681 2.118518 2.436366 13 H 4.863175 5.308681 5.412325 2.117707 3.076079 14 C 3.648751 4.532686 3.974017 1.504395 2.208259 15 H 4.537904 5.493748 4.712963 2.137524 2.577656 16 H 4.041570 4.761237 4.603989 2.140361 3.095063 11 12 13 14 15 11 C 0.000000 12 H 1.086801 0.000000 13 H 1.088453 1.849392 0.000000 14 C 2.522388 3.512468 2.791553 0.000000 15 H 3.194072 4.110461 3.497219 1.100405 0.000000 16 H 2.646369 3.730635 2.459061 1.098197 1.761521 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 0.251291 1.543089 -0.104631 2 1 0 1.336496 1.583025 -0.218688 3 6 0 -0.251291 0.732263 1.058630 4 1 0 0.078048 1.200910 1.998203 5 1 0 -1.349327 0.745883 1.071647 6 6 0 -0.514649 2.196490 -0.978309 7 1 0 -0.089466 2.771505 -1.796669 8 1 0 -1.600772 2.181935 -0.908632 9 6 0 -0.251291 -1.543089 -0.104631 10 1 0 -1.336496 -1.583025 -0.218688 11 6 0 0.514649 -2.196490 -0.978309 12 1 0 0.089466 -2.771505 -1.796669 13 1 0 1.600772 -2.181935 -0.908632 14 6 0 0.251291 -0.732263 1.058630 15 1 0 -0.078048 -1.200910 1.998203 16 1 0 1.349327 -0.745883 1.071647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8154795 2.0899365 1.7282026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18772 -10.18449 -10.18448 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80809 -0.76349 -0.70965 -0.62944 Alpha occ. eigenvalues -- -0.55323 -0.54867 -0.46612 -0.45449 -0.42897 Alpha occ. eigenvalues -- -0.42848 -0.39377 -0.36678 -0.35618 -0.33400 Alpha occ. eigenvalues -- -0.32992 -0.25126 -0.24813 Alpha virt. eigenvalues -- 0.02501 0.02677 0.11235 0.11336 0.12987 Alpha virt. eigenvalues -- 0.14320 0.15284 0.17491 0.17984 0.18976 Alpha virt. eigenvalues -- 0.19550 0.19995 0.23965 0.29264 0.31389 Alpha virt. eigenvalues -- 0.36543 0.38767 0.48943 0.49536 0.51490 Alpha virt. eigenvalues -- 0.53723 0.53894 0.58333 0.62171 0.63055 Alpha virt. eigenvalues -- 0.65151 0.66101 0.68102 0.68232 0.71041 Alpha virt. eigenvalues -- 0.75280 0.77486 0.80884 0.85455 0.85728 Alpha virt. eigenvalues -- 0.85971 0.87880 0.89521 0.91413 0.92686 Alpha virt. eigenvalues -- 0.93913 0.95257 0.98154 0.98492 1.10933 Alpha virt. eigenvalues -- 1.12367 1.16399 1.23999 1.33568 1.34327 Alpha virt. eigenvalues -- 1.38609 1.48546 1.49215 1.61262 1.62559 Alpha virt. eigenvalues -- 1.66847 1.71073 1.75771 1.86717 1.88748 Alpha virt. eigenvalues -- 1.89365 1.95083 1.98681 1.98712 2.02325 Alpha virt. eigenvalues -- 2.12203 2.16640 2.20114 2.22321 2.25634 Alpha virt. eigenvalues -- 2.32528 2.36220 2.44821 2.46312 2.50971 Alpha virt. eigenvalues -- 2.59576 2.60972 2.76737 2.80205 2.87484 Alpha virt. eigenvalues -- 2.89950 4.08530 4.14690 4.18860 4.35847 Alpha virt. eigenvalues -- 4.38764 4.51005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751669 0.367078 0.398286 -0.035513 -0.039837 0.686539 2 H 0.367078 0.613504 -0.059258 -0.001374 0.005470 -0.046725 3 C 0.398286 -0.059258 5.065694 0.361436 0.367761 -0.032935 4 H -0.035513 -0.001374 0.361436 0.603598 -0.034726 0.000315 5 H -0.039837 0.005470 0.367761 -0.034726 0.598537 -0.006568 6 C 0.686539 -0.046725 -0.032935 0.000315 -0.006568 5.005894 7 H -0.023809 -0.008360 0.005053 -0.000211 0.000050 0.364676 8 H -0.035095 0.006197 -0.012917 0.000179 0.007176 0.368437 9 C 0.002725 -0.000465 -0.046754 0.004962 -0.005587 0.001454 10 H -0.000465 0.000040 -0.001725 -0.000055 0.003977 0.000218 11 C 0.001454 0.000218 -0.000678 -0.000105 0.000153 -0.000156 12 H -0.000024 0.000001 -0.000134 0.000003 0.000004 0.000010 13 H -0.000007 0.000017 0.000213 -0.000008 0.000015 0.000006 14 C -0.046754 -0.001725 0.338005 -0.037166 -0.037216 -0.000678 15 H 0.004962 -0.000055 -0.037166 -0.003237 -0.002678 -0.000105 16 H -0.005587 0.003977 -0.037216 -0.002678 0.005252 0.000153 7 8 9 10 11 12 1 C -0.023809 -0.035095 0.002725 -0.000465 0.001454 -0.000024 2 H -0.008360 0.006197 -0.000465 0.000040 0.000218 0.000001 3 C 0.005053 -0.012917 -0.046754 -0.001725 -0.000678 -0.000134 4 H -0.000211 0.000179 0.004962 -0.000055 -0.000105 0.000003 5 H 0.000050 0.007176 -0.005587 0.003977 0.000153 0.000004 6 C 0.364676 0.368437 0.001454 0.000218 -0.000156 0.000010 7 H 0.569654 -0.044168 -0.000024 0.000001 0.000010 0.000000 8 H -0.044168 0.577647 -0.000007 0.000017 0.000006 0.000000 9 C -0.000024 -0.000007 4.751669 0.367078 0.686539 -0.023809 10 H 0.000001 0.000017 0.367078 0.613504 -0.046725 -0.008360 11 C 0.000010 0.000006 0.686539 -0.046725 5.005894 0.364676 12 H 0.000000 0.000000 -0.023809 -0.008360 0.364676 0.569654 13 H 0.000000 0.000000 -0.035095 0.006197 0.368437 -0.044168 14 C -0.000134 0.000213 0.398286 -0.059258 -0.032935 0.005053 15 H 0.000003 -0.000008 -0.035513 -0.001374 0.000315 -0.000211 16 H 0.000004 0.000015 -0.039837 0.005470 -0.006568 0.000050 13 14 15 16 1 C -0.000007 -0.046754 0.004962 -0.005587 2 H 0.000017 -0.001725 -0.000055 0.003977 3 C 0.000213 0.338005 -0.037166 -0.037216 4 H -0.000008 -0.037166 -0.003237 -0.002678 5 H 0.000015 -0.037216 -0.002678 0.005252 6 C 0.000006 -0.000678 -0.000105 0.000153 7 H 0.000000 -0.000134 0.000003 0.000004 8 H 0.000000 0.000213 -0.000008 0.000015 9 C -0.035095 0.398286 -0.035513 -0.039837 10 H 0.006197 -0.059258 -0.001374 0.005470 11 C 0.368437 -0.032935 0.000315 -0.006568 12 H -0.044168 0.005053 -0.000211 0.000050 13 H 0.577647 -0.012917 0.000179 0.007176 14 C -0.012917 5.065694 0.361436 0.367761 15 H 0.000179 0.361436 0.603598 -0.034726 16 H 0.007176 0.367761 -0.034726 0.598537 Mulliken charges: 1 1 C -0.025620 2 H 0.121460 3 C -0.307665 4 H 0.144580 5 H 0.138217 6 C -0.340534 7 H 0.137255 8 H 0.132308 9 C -0.025620 10 H 0.121460 11 C -0.340534 12 H 0.137255 13 H 0.132308 14 C -0.307665 15 H 0.144580 16 H 0.138217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095840 3 C -0.024868 6 C -0.070972 9 C 0.095840 11 C -0.070972 14 C -0.024868 Electronic spatial extent (au): = 753.9117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4383 Tot= 0.4383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8770 YY= -40.4258 ZZ= -37.5800 XY= 0.3167 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0839 YY= -2.4649 ZZ= 0.3809 XY= 0.3167 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6707 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6135 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9494 XYZ= 0.3991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7856 YYYY= -711.6341 ZZZZ= -247.6259 XXXY= 37.1440 XXXZ= 0.0000 YYYX= 44.2801 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.8836 XXZZ= -62.3749 YYZZ= -138.9905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.4410 N-N= 2.166617519851D+02 E-N=-9.753542161831D+02 KE= 2.322192964966D+02 Symmetry A KE= 1.172008653265D+02 Symmetry B KE= 1.150184311701D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C6H10|ML4111|18-Ma r-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||chairts_irc_opt_631g ||0,1|C,0.2537629816,1.5426840031,-0.1065044808|H,1.3390305497,1.58088 16643,-0.2205615591|C,-0.2501176742,0.732664566,1.0567564455|H,0.07997 19094,1.2007833676,1.996329692|H,-1.3481303221,0.7480434858,1.06977360 36|C,-0.5111298635,2.1973116374,-0.9801830057|H,-0.0850252948,2.771644 9324,-1.7985429721|H,-1.5972747896,2.1844972323,-0.9105057235|C,-0.253 7629816,-1.5426840031,-0.1065044808|H,-1.3390305497,-1.5808816643,-0.2 205615591|C,0.5111298635,-2.1973116374,-0.9801830057|H,0.0850252948,-2 .7716449324,-1.7985429721|H,1.5972747896,-2.1844972323,-0.9105057235|C ,0.2501176742,-0.732664566,1.0567564455|H,-0.0799719094,-1.2007833676, 1.996329692|H,1.3481303221,-0.7480434858,1.0697736036||Version=EM64W-G 09RevD.01|State=1-A|HF=-234.6107076|RMSD=3.692e-009|RMSF=3.690e-005|Di pole=0.,0.,0.1724462|Quadrupole=1.550096,-1.8333087,0.2832127,0.230042 6,0.,0.|PG=C02 [X(C6H10)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 12:14:28 2014.