Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Cope R earrangement\IRC f)\Chair IRC\TEST 5_CHAIR B) IRC_optimised.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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 0.07187 1.54149 0.0961 H 0.0654 1.76599 1.14978 C -0.82957 2.08669 -0.6923 H -1.57878 2.75722 -0.31662 H -0.85892 1.88256 -1.74729 C 1.14988 0.58688 -0.35152 H 1.10927 0.45679 -1.42781 H 2.12351 1.00421 -0.10878 C -0.22411 -1.52684 -0.09548 H -0.2817 -1.74518 -1.14891 C 1.01967 -0.79562 0.34276 H 1.8939 -1.39073 0.09257 H 1.01322 -0.66099 1.41924 C -1.20663 -1.89079 0.70051 H -1.18809 -1.68562 1.75555 H -2.07291 -2.40588 0.33136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,11) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7051 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2482 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0451 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8254 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8741 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3001 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.0993 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.3344 estimate D2E/DX2 ! ! A9 A(1,6,11) 111.7799 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5278 estimate D2E/DX2 ! ! A11 A(7,6,11) 109.4954 estimate D2E/DX2 ! ! A12 A(8,6,11) 108.4949 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2482 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7051 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0452 estimate D2E/DX2 ! ! A16 A(6,11,9) 111.7799 estimate D2E/DX2 ! ! A17 A(6,11,12) 108.495 estimate D2E/DX2 ! ! A18 A(6,11,13) 109.4954 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3345 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0992 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5278 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8741 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3001 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1325 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.6326 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.6617 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.1033 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -177.3325 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -59.4109 estimate D2E/DX2 ! ! D7 D(2,1,6,11) 60.736 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 3.1196 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 121.0412 estimate D2E/DX2 ! ! D10 D(3,1,6,11) -118.8119 estimate D2E/DX2 ! ! D11 D(1,6,11,9) 67.2049 estimate D2E/DX2 ! ! D12 D(1,6,11,12) -172.1577 estimate D2E/DX2 ! ! D13 D(1,6,11,13) -55.073 estimate D2E/DX2 ! ! D14 D(7,6,11,9) -55.0731 estimate D2E/DX2 ! ! D15 D(7,6,11,12) 65.5643 estimate D2E/DX2 ! ! D16 D(7,6,11,13) -177.3511 estimate D2E/DX2 ! ! D17 D(8,6,11,9) -172.1577 estimate D2E/DX2 ! ! D18 D(8,6,11,12) -51.5203 estimate D2E/DX2 ! ! D19 D(8,6,11,13) 65.5643 estimate D2E/DX2 ! ! D20 D(10,9,11,6) 60.736 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -59.4109 estimate D2E/DX2 ! ! D22 D(10,9,11,13) -177.3325 estimate D2E/DX2 ! ! D23 D(14,9,11,6) -118.812 estimate D2E/DX2 ! ! D24 D(14,9,11,12) 121.0411 estimate D2E/DX2 ! ! D25 D(14,9,11,13) 3.1196 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -179.6325 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 0.1324 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -0.1032 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 179.6617 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 0.071870 1.541486 0.096095 2 1 0 0.065397 1.765990 1.149784 3 6 0 -0.829568 2.086692 -0.692295 4 1 0 -1.578777 2.757216 -0.316623 5 1 0 -0.858922 1.882562 -1.747285 6 6 0 1.149879 0.586879 -0.351515 7 1 0 1.109270 0.456785 -1.427807 8 1 0 2.123510 1.004210 -0.108783 9 6 0 -0.224113 -1.526838 -0.095480 10 1 0 -0.281698 -1.745179 -1.148911 11 6 0 1.019669 -0.795615 0.342757 12 1 0 1.893901 -1.390733 0.092567 13 1 0 1.013218 -0.660994 1.419240 14 6 0 -1.206627 -1.890786 0.700514 15 1 0 -1.188085 -1.685615 1.755547 16 1 0 -2.072913 -2.405879 0.331363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315826 2.072937 0.000000 4 H 2.091165 2.415820 1.073334 0.000000 5 H 2.093026 3.043183 1.074958 1.824830 0.000000 6 C 1.507890 2.195519 2.506747 3.486710 2.768077 7 H 2.138937 3.073705 2.637550 3.708411 2.451262 8 H 2.130696 2.529848 3.198894 4.101604 3.514412 9 C 3.088514 3.532310 3.712191 4.498571 3.841282 10 H 3.532310 4.211031 3.897678 4.758853 3.721793 11 C 2.534010 2.850219 3.577528 4.450765 3.882011 12 H 3.452205 3.798162 4.486176 5.425165 4.655916 13 H 2.736378 2.619394 3.924821 4.627723 4.472300 14 C 3.712192 3.897679 4.231125 4.772524 4.511183 15 H 3.841282 3.721793 4.511182 4.917853 5.010995 16 H 4.498570 4.758852 4.772523 5.227007 4.917853 6 7 8 9 10 6 C 0.000000 7 H 1.084886 0.000000 8 H 1.086757 1.751622 0.000000 9 C 2.534010 2.736378 3.452204 0.000000 10 H 2.850219 2.619393 3.798162 1.077361 0.000000 11 C 1.552501 2.170583 2.159102 1.507890 2.195518 12 H 2.159103 2.518036 2.414335 2.130697 2.529848 13 H 2.170584 3.060120 2.518036 2.138937 3.073705 14 C 3.577528 3.924821 4.486176 1.315826 2.072937 15 H 3.882012 4.472299 4.655915 2.093025 3.043183 16 H 4.450765 4.627722 5.425164 2.091165 2.415820 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751623 0.000000 14 C 2.506748 3.198895 2.637549 0.000000 15 H 2.768078 3.514413 2.451262 1.074957 0.000000 16 H 3.486710 4.101604 3.708410 1.073333 1.824829 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 0.646404 -1.402459 -0.078910 2 1 0 1.709292 -1.229437 -0.111088 3 6 0 0.072716 -2.114312 -1.025244 4 1 0 0.635263 -2.535122 -1.836728 5 1 0 -0.985437 -2.303570 -1.030674 6 6 0 -0.072716 -0.772837 1.087355 7 1 0 -1.124551 -1.037529 1.063717 8 1 0 0.340937 -1.158022 2.015561 9 6 0 -0.646404 1.402459 -0.078910 10 1 0 -1.709292 1.229437 -0.111088 11 6 0 0.072716 0.772837 1.087355 12 1 0 -0.340937 1.158022 2.015561 13 1 0 1.124551 1.037529 1.063717 14 6 0 -0.072716 2.114312 -1.025244 15 1 0 0.985437 2.303570 -1.030674 16 1 0 -0.635263 2.535122 -1.836728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5318258 2.2752271 1.8235592 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 219.2378645417 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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) = -231.691578086 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 -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75724 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59507 -0.55595 -0.51981 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19224 0.19377 0.28429 0.28988 0.30611 Alpha virt. eigenvalues -- 0.32735 0.33149 0.35856 0.36341 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43686 0.50321 0.52773 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84929 0.89767 0.93256 Alpha virt. eigenvalues -- 0.94326 0.95041 1.01878 1.02724 1.05436 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11824 1.12264 1.14753 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37096 1.40116 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48949 1.62491 1.62997 1.66649 Alpha virt. eigenvalues -- 1.71648 1.77850 1.97616 2.18218 2.27670 Alpha virt. eigenvalues -- 2.48298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267905 0.398273 0.548307 -0.051179 -0.054758 0.268853 2 H 0.398273 0.462428 -0.040428 -0.002170 0.002328 -0.041344 3 C 0.548307 -0.040428 5.185855 0.396277 0.399826 -0.078622 4 H -0.051179 -0.002170 0.396277 0.467702 -0.021811 0.002621 5 H -0.054758 0.002328 0.399826 -0.021811 0.471513 -0.002003 6 C 0.268853 -0.041344 -0.078622 0.002621 -0.002003 5.459649 7 H -0.049947 0.002264 0.001886 0.000054 0.002350 0.391173 8 H -0.048453 -0.000443 0.000916 -0.000063 0.000067 0.387635 9 C 0.001071 0.000144 0.000819 0.000007 0.000060 -0.091713 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000210 11 C -0.091713 -0.000210 0.000742 -0.000071 -0.000006 0.246637 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044726 13 H -0.001502 0.001932 0.000118 0.000000 0.000006 -0.041276 14 C 0.000819 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049947 -0.048453 0.001071 0.000144 -0.091713 0.003914 2 H 0.002264 -0.000443 0.000144 0.000013 -0.000210 -0.000032 3 C 0.001886 0.000916 0.000819 0.000025 0.000742 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387635 -0.091713 -0.000210 0.246637 -0.044726 7 H 0.500301 -0.023300 -0.001502 0.001932 -0.041276 -0.000987 8 H -0.023300 0.504491 0.003914 -0.000032 -0.044726 -0.001540 9 C -0.001502 0.003914 5.267905 0.398273 0.268853 -0.048453 10 H 0.001932 -0.000032 0.398273 0.462428 -0.041344 -0.000443 11 C -0.041276 -0.044726 0.268853 -0.041344 5.459649 0.387635 12 H -0.000987 -0.001540 -0.048453 -0.000443 0.387635 0.504491 13 H 0.002894 -0.000987 -0.049947 0.002264 0.391173 -0.023300 14 C 0.000118 -0.000048 0.548307 -0.040428 -0.078622 0.000916 15 H 0.000006 0.000000 -0.054758 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001502 0.000819 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000118 -0.000011 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041276 0.000742 -0.000006 -0.000071 7 H 0.002894 0.000118 0.000006 0.000000 8 H -0.000987 -0.000048 0.000000 0.000001 9 C -0.049947 0.548307 -0.054758 -0.051179 10 H 0.002264 -0.040428 0.002328 -0.002170 11 C 0.391173 -0.078622 -0.002003 0.002621 12 H -0.023300 0.000916 0.000067 -0.000063 13 H 0.500301 0.001886 0.002350 0.000054 14 C 0.001886 5.185855 0.399826 0.396277 15 H 0.002350 0.399826 0.471513 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467702 Mulliken charges: 1 1 C -0.191800 2 H 0.217189 3 C -0.415674 4 H 0.208623 5 H 0.202395 6 C -0.457336 7 H 0.214036 8 H 0.222568 9 C -0.191800 10 H 0.217189 11 C -0.457336 12 H 0.222568 13 H 0.214036 14 C -0.415674 15 H 0.202395 16 H 0.208623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025388 3 C -0.004656 6 C -0.020732 9 C 0.025388 11 C -0.020732 14 C -0.004656 Electronic spatial extent (au): = 723.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3842 YY= -41.8854 ZZ= -38.1950 XY= 0.8359 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4373 YY= -3.0639 ZZ= 0.6265 XY= 0.8359 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8822 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0302 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6249 XYZ= 0.7442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.2242 YYYY= -676.0531 ZZZZ= -258.8384 XXXY= 35.3462 XXXZ= 0.0000 YYYX= 45.8152 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0474 XXZZ= -61.7199 YYZZ= -133.0224 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4334 N-N= 2.192378645417D+02 E-N=-9.767370859136D+02 KE= 2.312753350912D+02 Symmetry A KE= 1.166858769523D+02 Symmetry B KE= 1.145894581389D+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 -0.000355842 0.000176223 -0.000115604 2 1 -0.000071571 -0.000060538 -0.000322339 3 6 0.000378913 -0.000011091 -0.000032636 4 1 0.000008692 0.000007959 -0.000030469 5 1 0.000085046 0.000072090 0.000332646 6 6 0.000002277 0.000020256 0.000029735 7 1 0.000003142 0.000013667 0.000038298 8 1 -0.000031183 -0.000012045 0.000002344 9 6 -0.000381976 -0.000105236 0.000118582 10 1 -0.000056136 0.000072825 0.000322855 11 6 -0.000001865 -0.000020296 -0.000029737 12 1 -0.000028332 0.000017771 -0.000002104 13 1 0.000000172 -0.000013985 -0.000038312 14 6 0.000374326 -0.000061379 0.000029595 15 1 0.000067078 -0.000086726 -0.000333260 16 1 0.000007259 -0.000009493 0.000030405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381976 RMS 0.000152306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775266 RMS 0.000214328 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.26655001D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02660328 RMS(Int)= 0.00022757 Iteration 2 RMS(Cart)= 0.00033328 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 7.02D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93380 0.00023 0.00000 0.00084 0.00084 2.93464 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.92160 -0.00030 0.00000 -0.00070 -0.00071 1.92089 A8 1.90825 -0.00018 0.00000 -0.00103 -0.00102 1.90722 A9 1.95093 0.00078 0.00000 0.00387 0.00387 1.95479 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91105 -0.00008 0.00000 0.00073 0.00073 1.91178 A12 1.89359 -0.00035 0.00000 -0.00239 -0.00239 1.89120 A13 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95093 0.00078 0.00000 0.00387 0.00387 1.95479 A17 1.89359 -0.00035 0.00000 -0.00239 -0.00239 1.89120 A18 1.91105 -0.00008 0.00000 0.00073 0.00073 1.91178 A19 1.90825 -0.00018 0.00000 -0.00103 -0.00102 1.90722 A20 1.92160 -0.00030 0.00000 -0.00070 -0.00071 1.92089 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 0.00231 -0.00004 0.00000 -0.00286 -0.00286 -0.00054 D2 -3.13518 -0.00010 0.00000 -0.00471 -0.00470 -3.13988 D3 3.13569 0.00007 0.00000 0.00374 0.00374 3.13943 D4 -0.00180 0.00001 0.00000 0.00189 0.00189 0.00008 D5 -3.09504 0.00005 0.00000 -0.01456 -0.01456 -3.10960 D6 -1.03692 -0.00011 0.00000 -0.01642 -0.01642 -1.05334 D7 1.06004 -0.00016 0.00000 -0.01763 -0.01763 1.04241 D8 0.05445 -0.00006 0.00000 -0.02089 -0.02089 0.03356 D9 2.11257 -0.00022 0.00000 -0.02275 -0.02275 2.08982 D10 -2.07366 -0.00027 0.00000 -0.02396 -0.02396 -2.09762 D11 1.17295 -0.00001 0.00000 -0.01515 -0.01514 1.15780 D12 -3.00472 0.00003 0.00000 -0.01559 -0.01559 -3.02031 D13 -0.96121 -0.00009 0.00000 -0.01736 -0.01736 -0.97857 D14 -0.96121 -0.00009 0.00000 -0.01736 -0.01736 -0.97857 D15 1.14431 -0.00006 0.00000 -0.01780 -0.01780 1.12651 D16 -3.09536 -0.00018 0.00000 -0.01958 -0.01958 -3.11494 D17 -3.00472 0.00003 0.00000 -0.01559 -0.01559 -3.02031 D18 -0.89920 0.00006 0.00000 -0.01603 -0.01603 -0.91523 D19 1.14431 -0.00006 0.00000 -0.01780 -0.01780 1.12651 D20 1.06004 -0.00016 0.00000 -0.01763 -0.01763 1.04241 D21 -1.03692 -0.00011 0.00000 -0.01642 -0.01642 -1.05334 D22 -3.09504 0.00005 0.00000 -0.01456 -0.01456 -3.10960 D23 -2.07366 -0.00027 0.00000 -0.02396 -0.02396 -2.09762 D24 2.11257 -0.00022 0.00000 -0.02275 -0.02275 2.08982 D25 0.05445 -0.00006 0.00000 -0.02089 -0.02089 0.03356 D26 -3.13518 -0.00010 0.00000 -0.00471 -0.00470 -3.13988 D27 0.00231 -0.00004 0.00000 -0.00286 -0.00286 -0.00054 D28 -0.00180 0.00001 0.00000 0.00189 0.00189 0.00008 D29 3.13569 0.00007 0.00000 0.00374 0.00374 3.13943 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.084489 0.001800 NO RMS Displacement 0.026541 0.001200 NO Predicted change in Energy=-2.653223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061696 1.542709 0.090601 2 1 0 0.035240 1.753230 1.146374 3 6 0 -0.817042 2.107820 -0.708685 4 1 0 -1.568752 2.779243 -0.339720 5 1 0 -0.823209 1.921156 -1.766791 6 6 0 1.143902 0.588994 -0.348906 7 1 0 1.113723 0.462782 -1.425943 8 1 0 2.114687 1.006870 -0.096140 9 6 0 -0.234289 -1.526104 -0.089904 10 1 0 -0.308842 -1.726906 -1.145270 11 6 0 1.013377 -0.796550 0.340198 12 1 0 1.884631 -1.391653 0.079996 13 1 0 1.016432 -0.667729 1.417345 14 6 0 -1.198229 -1.913927 0.716819 15 1 0 -1.160230 -1.730325 1.774797 16 1 0 -2.067087 -2.429431 0.354396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.315443 2.072043 0.000000 4 H 2.091065 2.415360 1.073317 0.000000 5 H 2.091933 3.041655 1.074463 1.824467 0.000000 6 C 1.507948 2.195550 2.506307 3.486511 2.766690 7 H 2.138436 3.073304 2.635994 3.706959 2.448415 8 H 2.129969 2.534757 3.190978 4.094919 3.501175 9 C 3.088333 3.514976 3.732009 4.514333 3.878450 10 H 3.514976 4.181073 3.892814 4.747806 3.736204 11 C 2.537741 2.847464 3.589702 4.462731 3.898510 12 H 3.454517 3.801013 4.490810 5.431242 4.660228 13 H 2.749146 2.626253 3.947822 4.653177 4.497257 14 C 3.732009 3.892814 4.283902 4.824873 4.584410 15 H 3.878450 3.736204 4.584410 4.997426 5.098013 16 H 4.514333 4.747806 4.824873 5.278296 4.997426 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.086709 1.751096 0.000000 9 C 2.537741 2.749146 3.454517 0.000000 10 H 2.847464 2.626253 3.801013 1.076883 0.000000 11 C 1.552943 2.171461 2.157684 1.507948 2.195550 12 H 2.157684 2.510196 2.415960 2.129969 2.534757 13 H 2.171461 3.061341 2.510196 2.138436 3.073304 14 C 3.589702 3.947822 4.490810 1.315443 2.072043 15 H 3.898510 4.497257 4.660228 2.091933 3.041655 16 H 4.462731 4.653177 5.431242 2.091065 2.415360 11 12 13 14 15 11 C 0.000000 12 H 1.086709 0.000000 13 H 1.084827 1.751096 0.000000 14 C 2.506307 3.190978 2.635994 0.000000 15 H 2.766690 3.501175 2.448415 1.074463 0.000000 16 H 3.486511 4.094919 3.706959 1.073317 1.824467 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 0.263767 -1.521472 -0.087855 2 1 0 1.335971 -1.607956 -0.138593 3 6 0 -0.480084 -2.087456 -1.013456 4 1 0 -0.049378 -2.638686 -1.827488 5 1 0 -1.552416 -2.021742 -0.997466 6 6 0 -0.263767 -0.730298 1.082470 7 1 0 -1.348491 -0.724240 1.068845 8 1 0 0.048554 -1.207004 2.007750 9 6 0 -0.263767 1.521472 -0.087855 10 1 0 -1.335971 1.607956 -0.138593 11 6 0 0.263767 0.730298 1.082470 12 1 0 -0.048554 1.207004 2.007750 13 1 0 1.348491 0.724240 1.068845 14 6 0 0.480084 2.087456 -1.013456 15 1 0 1.552416 2.021742 -0.997466 16 1 0 0.049378 2.638686 -1.827488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5976402 2.2419820 1.8084594 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 219.0103936816 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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Cope Rearrangement\IRC f)\Chair IRC\TEST 5_CHAIR B) IRC_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991665 0.000000 0.000000 0.128841 Ang= 14.81 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618031 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000111248 -0.000053292 0.000132948 2 1 -0.000158294 -0.000190610 0.000052739 3 6 0.000067066 0.000205984 -0.000130132 4 1 0.000029510 0.000014271 -0.000007689 5 1 -0.000075187 -0.000064758 -0.000052315 6 6 -0.000029006 -0.000284975 0.000156320 7 1 -0.000058762 -0.000112233 -0.000010340 8 1 0.000071887 0.000048953 -0.000024081 9 6 0.000118301 0.000031207 -0.000133874 10 1 -0.000119466 0.000217333 -0.000051618 11 6 0.000024609 0.000285398 -0.000156302 12 1 0.000061425 -0.000061779 0.000023543 13 1 -0.000036202 0.000121370 0.000010723 14 6 0.000027602 -0.000215092 0.000129749 15 1 -0.000061040 0.000077864 0.000052865 16 1 0.000026309 -0.000019642 0.000007464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285398 RMS 0.000112810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445199 RMS 0.000085587 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= -3.99D-05 DEPred=-2.65D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 5.0454D-01 2.5776D-01 Trust test= 1.51D+00 RLast= 8.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05530 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21842 0.21963 Eigenvalues --- 0.22000 0.23478 0.29585 0.31563 0.31628 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38602 Eigenvalues --- 0.62983 0.65761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.85395630D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05029 -1.05029 Iteration 1 RMS(Cart)= 0.05596904 RMS(Int)= 0.00122315 Iteration 2 RMS(Cart)= 0.00167797 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 ClnCor: largest displacement from symmetrization is 5.07D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R7 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R8 2.93464 -0.00045 0.00088 -0.00347 -0.00259 2.93205 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R12 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A2 2.01199 0.00005 0.00055 0.00041 0.00095 2.01294 A3 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A4 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.92089 -0.00002 -0.00074 -0.00039 -0.00114 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95479 0.00003 0.00406 -0.00044 0.00362 1.95841 A10 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00081 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00251 -0.00015 -0.00266 1.88855 A13 2.01199 0.00005 0.00055 0.00041 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A15 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A16 1.95479 0.00003 0.00406 -0.00044 0.00362 1.95841 A17 1.89120 -0.00005 -0.00251 -0.00015 -0.00266 1.88855 A18 1.91178 -0.00002 0.00076 -0.00081 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A20 1.92089 -0.00002 -0.00074 -0.00039 -0.00114 1.91975 A21 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 -0.00054 0.00004 -0.00300 0.00331 0.00031 -0.00023 D2 -3.13988 0.00009 -0.00494 0.00688 0.00194 -3.13794 D3 3.13943 0.00002 0.00392 -0.00011 0.00382 -3.13994 D4 0.00008 0.00007 0.00198 0.00347 0.00545 0.00553 D5 -3.10960 -0.00013 -0.01529 -0.03117 -0.04646 3.12713 D6 -1.05334 -0.00010 -0.01725 -0.02991 -0.04715 -1.10049 D7 1.04241 -0.00011 -0.01852 -0.02956 -0.04808 0.99434 D8 0.03356 -0.00011 -0.02194 -0.02789 -0.04983 -0.01627 D9 2.08982 -0.00008 -0.02389 -0.02663 -0.05052 2.03930 D10 -2.09762 -0.00009 -0.02516 -0.02628 -0.05145 -2.14906 D11 1.15780 -0.00006 -0.01591 -0.02542 -0.04132 1.11649 D12 -3.02031 -0.00003 -0.01637 -0.02428 -0.04065 -3.06096 D13 -0.97857 -0.00004 -0.01823 -0.02406 -0.04229 -1.02086 D14 -0.97857 -0.00004 -0.01823 -0.02406 -0.04229 -1.02086 D15 1.12651 -0.00001 -0.01870 -0.02292 -0.04163 1.08488 D16 -3.11494 -0.00002 -0.02056 -0.02270 -0.04327 3.12498 D17 -3.02031 -0.00003 -0.01637 -0.02428 -0.04065 -3.06096 D18 -0.91523 0.00000 -0.01684 -0.02314 -0.03999 -0.95522 D19 1.12651 -0.00001 -0.01870 -0.02292 -0.04163 1.08488 D20 1.04241 -0.00011 -0.01852 -0.02956 -0.04808 0.99434 D21 -1.05334 -0.00010 -0.01725 -0.02991 -0.04715 -1.10049 D22 -3.10960 -0.00013 -0.01529 -0.03117 -0.04646 3.12713 D23 -2.09762 -0.00009 -0.02516 -0.02628 -0.05145 -2.14906 D24 2.08982 -0.00008 -0.02389 -0.02663 -0.05052 2.03930 D25 0.03356 -0.00011 -0.02194 -0.02789 -0.04983 -0.01627 D26 -3.13988 0.00009 -0.00494 0.00688 0.00194 -3.13794 D27 -0.00054 0.00004 -0.00300 0.00331 0.00031 -0.00023 D28 0.00008 0.00007 0.00198 0.00347 0.00545 0.00553 D29 3.13943 0.00002 0.00392 -0.00011 0.00382 -3.13994 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.164397 0.001800 NO RMS Displacement 0.055692 0.001200 NO Predicted change in Energy=-3.747747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038878 1.536871 0.078472 2 1 0 -0.040566 1.707017 1.138485 3 6 0 -0.791472 2.142020 -0.742853 4 1 0 -1.554947 2.807603 -0.387898 5 1 0 -0.745112 1.994578 -1.805889 6 6 0 1.135811 0.591958 -0.342877 7 1 0 1.128479 0.472315 -1.421086 8 1 0 2.098757 1.014333 -0.067744 9 6 0 -0.255478 -1.516031 -0.077597 10 1 0 -0.374380 -1.667094 -1.136810 11 6 0 1.004822 -0.797912 0.334236 12 1 0 1.867344 -1.395919 0.051735 13 1 0 1.029060 -0.679896 1.412376 14 6 0 -1.179376 -1.952401 0.750808 15 1 0 -1.097253 -1.817320 1.813326 16 1 0 -2.058558 -2.459940 0.402484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.315394 2.071839 0.000000 4 H 2.091061 2.415468 1.073260 0.000000 5 H 2.091638 3.041121 1.074214 1.824155 0.000000 6 C 1.507866 2.195827 2.505414 3.485870 2.765071 7 H 2.137565 3.072875 2.633274 3.704298 2.444525 8 H 2.130147 2.551765 3.175040 4.082630 3.474136 9 C 3.071028 3.451534 3.756487 4.525341 3.943490 10 H 3.451534 4.083262 3.852080 4.688019 3.740716 11 C 2.539621 2.830958 3.609709 4.480361 3.929428 12 H 3.456192 3.801231 4.496408 5.438286 4.665958 13 H 2.770166 2.629918 3.990308 4.699013 4.545078 14 C 3.756487 3.852080 4.375588 4.908700 4.722703 15 H 3.943490 3.740716 4.722703 5.142449 5.268139 16 H 4.525341 4.688019 4.908700 5.350264 5.142449 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086905 1.751215 0.000000 9 C 2.539621 2.770166 3.456192 0.000000 10 H 2.830958 2.629918 3.801231 1.076517 0.000000 11 C 1.551573 2.170235 2.154649 1.507866 2.195827 12 H 2.154649 2.491068 2.424282 2.130147 2.551765 13 H 2.170235 3.060389 2.491068 2.137565 3.072875 14 C 3.609709 3.990308 4.496408 1.315394 2.071839 15 H 3.929428 4.545078 4.665958 2.091638 3.041121 16 H 4.480361 4.699013 5.438286 2.091061 2.415468 11 12 13 14 15 11 C 0.000000 12 H 1.086905 0.000000 13 H 1.084851 1.751215 0.000000 14 C 2.505414 3.175040 2.633274 0.000000 15 H 2.765071 3.474136 2.444525 1.074214 0.000000 16 H 3.485870 4.082630 3.704298 1.073260 1.824155 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 0.255335 -1.514136 -0.108188 2 1 0 1.326565 -1.551929 -0.207820 3 6 0 -0.503344 -2.129105 -0.989370 4 1 0 -0.085727 -2.673758 -1.814497 5 1 0 -1.575464 -2.110980 -0.924831 6 6 0 -0.255335 -0.732563 1.075881 7 1 0 -1.340136 -0.738601 1.084373 8 1 0 0.081050 -1.209428 1.992837 9 6 0 -0.255335 1.514136 -0.108188 10 1 0 -1.326565 1.551929 -0.207820 11 6 0 0.255335 0.732563 1.075881 12 1 0 -0.081050 1.209428 1.992837 13 1 0 1.340136 0.738601 1.084373 14 6 0 0.503344 2.129105 -0.989370 15 1 0 1.575464 2.110980 -0.924831 16 1 0 0.085727 2.673758 -1.814497 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224843 2.1934945 1.7868308 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 218.7652612665 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Cope Rearrangement\IRC f)\Chair IRC\TEST 5_CHAIR B) IRC_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000547 Ang= 0.06 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691658922 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000168210 -0.000162522 0.000210733 2 1 -0.000094664 -0.000075415 0.000251093 3 6 -0.000232434 0.000103981 -0.000011903 4 1 0.000032180 0.000050820 0.000021322 5 1 -0.000024005 -0.000016746 -0.000290100 6 6 0.000129926 -0.000307682 -0.000010785 7 1 -0.000042306 -0.000030471 -0.000056109 8 1 0.000035019 0.000148378 -0.000165304 9 6 0.000194419 0.000127632 -0.000212197 10 1 -0.000080554 0.000092273 -0.000250385 11 6 0.000186286 0.000277258 0.000009509 12 1 0.000007409 -0.000152460 0.000165133 13 1 -0.000035270 0.000037935 0.000056422 14 6 -0.000247893 -0.000057768 0.000013842 15 1 -0.000018051 0.000020793 0.000290270 16 1 0.000021729 -0.000056007 -0.000021539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307682 RMS 0.000144190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550220 RMS 0.000157747 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= -4.09D-05 DEPred=-3.75D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3235D-01 Trust test= 1.09D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04109 Eigenvalues --- 0.04285 0.05424 0.05543 0.09246 0.09348 Eigenvalues --- 0.12776 0.12905 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24964 0.29960 0.31563 0.31642 Eigenvalues --- 0.35190 0.35229 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40092 Eigenvalues --- 0.62983 0.67066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.03329594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14360 -0.37569 0.23209 Iteration 1 RMS(Cart)= 0.00838591 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 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 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48573 0.00038 0.00016 0.00025 0.00040 2.48614 R3 2.84945 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93205 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84945 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48573 0.00038 0.00016 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00001 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A9 1.95841 -0.00055 -0.00038 -0.00115 -0.00153 1.95688 A10 1.87594 -0.00012 0.00015 -0.00055 -0.00041 1.87553 A11 1.91173 0.00012 -0.00018 0.00059 0.00041 1.91215 A12 1.88855 0.00030 0.00017 0.00151 0.00169 1.89023 A13 2.01294 -0.00001 0.00001 0.00006 0.00008 2.01302 A14 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95841 -0.00055 -0.00038 -0.00115 -0.00153 1.95688 A17 1.88855 0.00030 0.00017 0.00151 0.00169 1.89023 A18 1.91173 0.00012 -0.00018 0.00059 0.00041 1.91215 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A20 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A21 1.87594 -0.00012 0.00015 -0.00055 -0.00041 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -0.00023 0.00007 0.00071 0.00115 0.00186 0.00163 D2 -3.13794 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D3 -3.13994 0.00003 -0.00032 0.00219 0.00187 -3.13807 D4 0.00553 -0.00001 0.00034 -0.00077 -0.00043 0.00510 D5 3.12713 -0.00009 -0.00329 -0.00893 -0.01222 3.11491 D6 -1.10049 -0.00008 -0.00296 -0.00981 -0.01277 -1.11326 D7 0.99434 0.00001 -0.00281 -0.00888 -0.01170 0.98264 D8 -0.01627 -0.00005 -0.00231 -0.00992 -0.01223 -0.02850 D9 2.03930 -0.00004 -0.00197 -0.01080 -0.01278 2.02652 D10 -2.14906 0.00005 -0.00183 -0.00988 -0.01171 -2.16077 D11 1.11649 0.00001 -0.00242 0.00801 0.00559 1.12208 D12 -3.06096 -0.00003 -0.00222 0.00786 0.00564 -3.05532 D13 -1.02086 0.00007 -0.00204 0.00838 0.00634 -1.01452 D14 -1.02086 0.00007 -0.00204 0.00838 0.00634 -1.01452 D15 1.08488 0.00003 -0.00185 0.00824 0.00639 1.09127 D16 3.12498 0.00013 -0.00167 0.00876 0.00709 3.13207 D17 -3.06096 -0.00003 -0.00222 0.00786 0.00564 -3.05532 D18 -0.95522 -0.00007 -0.00202 0.00772 0.00570 -0.94952 D19 1.08488 0.00003 -0.00185 0.00824 0.00639 1.09127 D20 0.99434 0.00001 -0.00281 -0.00888 -0.01170 0.98264 D21 -1.10049 -0.00008 -0.00296 -0.00981 -0.01277 -1.11326 D22 3.12713 -0.00009 -0.00329 -0.00893 -0.01222 3.11491 D23 -2.14906 0.00005 -0.00183 -0.00988 -0.01171 -2.16077 D24 2.03930 -0.00004 -0.00197 -0.01080 -0.01278 2.02652 D25 -0.01627 -0.00005 -0.00231 -0.00992 -0.01223 -0.02850 D26 -3.13794 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D27 -0.00023 0.00007 0.00071 0.00115 0.00186 0.00163 D28 0.00553 -0.00001 0.00034 -0.00077 -0.00043 0.00510 D29 -3.13994 0.00003 -0.00032 0.00219 0.00187 -3.13807 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.027713 0.001800 NO RMS Displacement 0.008392 0.001200 NO Predicted change in Energy=-4.972190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037769 1.537001 0.076465 2 1 0 -0.045382 1.701768 1.137267 3 6 0 -0.787413 2.149411 -0.745027 4 1 0 -1.548949 2.816892 -0.389411 5 1 0 -0.737260 2.007990 -1.808994 6 6 0 1.133379 0.590605 -0.345736 7 1 0 1.122047 0.467209 -1.423563 8 1 0 2.097328 1.014384 -0.076105 9 6 0 -0.256575 -1.515949 -0.075582 10 1 0 -0.378098 -1.661024 -1.135558 11 6 0 1.002715 -0.796123 0.337113 12 1 0 1.865998 -1.395704 0.060106 13 1 0 1.023739 -0.673659 1.414902 14 6 0 -1.176783 -1.960431 0.752955 15 1 0 -1.092078 -1.831985 1.816379 16 1 0 -2.054429 -2.470203 0.403956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.315606 2.072203 0.000000 4 H 2.091132 2.415567 1.073280 0.000000 5 H 2.092237 3.041862 1.074497 1.824384 0.000000 6 C 1.508072 2.196237 2.505743 3.486135 2.765754 7 H 2.137802 3.073252 2.633677 3.704686 2.445319 8 H 2.130302 2.556555 3.171352 4.079525 3.467714 9 C 3.070874 3.445187 3.763616 4.532354 3.956504 10 H 3.445187 4.072444 3.852203 4.688214 3.747556 11 C 2.538213 2.824573 3.612721 4.482488 3.936539 12 H 3.455929 3.795785 4.500741 5.441497 4.674999 13 H 2.765966 2.619686 3.989397 4.696617 4.548171 14 C 3.763616 3.852203 4.391624 4.926086 4.743957 15 H 3.956504 3.747556 4.743957 5.165878 5.292885 16 H 4.532354 4.688214 4.926086 5.370132 5.165878 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086962 1.751062 0.000000 9 C 2.538213 2.765966 3.455929 0.000000 10 H 2.824573 2.619686 3.795785 1.076737 0.000000 11 C 1.551248 2.170306 2.155658 1.508072 2.196237 12 H 2.155658 2.495032 2.424994 2.130302 2.556555 13 H 2.170306 3.060739 2.495032 2.137802 3.073252 14 C 3.612721 3.989397 4.500741 1.315606 2.072203 15 H 3.936539 4.548171 4.674999 2.092237 3.041862 16 H 4.482488 4.696617 5.441497 2.091132 2.415567 11 12 13 14 15 11 C 0.000000 12 H 1.086962 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505743 3.171352 2.633677 0.000000 15 H 2.765754 3.467714 2.445319 1.074497 0.000000 16 H 3.486135 4.079525 3.704686 1.073280 1.824384 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 0.256729 -1.513822 -0.109286 2 1 0 1.328137 -1.543455 -0.212096 3 6 0 -0.499807 -2.138173 -0.986018 4 1 0 -0.080064 -2.683872 -1.809400 5 1 0 -1.572126 -2.128868 -0.918277 6 6 0 -0.256729 -0.731904 1.073611 7 1 0 -1.341637 -0.736236 1.078479 8 1 0 0.075440 -1.210148 1.991453 9 6 0 -0.256729 1.513822 -0.109286 10 1 0 -1.328137 1.543455 -0.212096 11 6 0 0.256729 0.731904 1.073611 12 1 0 -0.075440 1.210148 1.991453 13 1 0 1.341637 0.736236 1.078479 14 6 0 0.499807 2.138173 -0.986018 15 1 0 1.572126 2.128868 -0.918277 16 1 0 0.080064 2.683872 -1.809400 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477532 2.1837402 1.7824991 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 218.7037077608 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Cope Rearrangement\IRC f)\Chair IRC\TEST 5_CHAIR B) IRC_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000963 Ang= -0.11 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665655 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000027609 -0.000030521 0.000012777 2 1 -0.000034257 -0.000060269 0.000072777 3 6 0.000005697 0.000120210 0.000000420 4 1 -0.000015180 -0.000017252 0.000010228 5 1 -0.000048084 -0.000052139 -0.000067241 6 6 0.000124559 -0.000182125 0.000111117 7 1 -0.000027839 -0.000033218 0.000002571 8 1 0.000004906 0.000066673 -0.000057726 9 6 -0.000021384 0.000035235 -0.000012579 10 1 -0.000022719 0.000065751 -0.000072547 11 6 0.000156104 0.000155121 -0.000112250 12 1 -0.000007434 -0.000066430 0.000057736 13 1 -0.000021014 0.000037918 -0.000002374 14 6 -0.000017330 -0.000119091 -0.000000373 15 1 -0.000036722 0.000060299 0.000067583 16 1 -0.000011694 0.000019837 -0.000010120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182125 RMS 0.000066878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268144 RMS 0.000073456 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= -6.73D-06 DEPred=-4.97D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3962D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03510 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12671 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21289 0.21965 Eigenvalues --- 0.22000 0.22614 0.28736 0.31563 0.31583 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37780 Eigenvalues --- 0.62983 0.65018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.70059127D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13809 0.00431 -0.48058 0.33818 Iteration 1 RMS(Cart)= 0.00231448 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 3.07D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00010 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00074 0.00015 -0.00059 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R11 2.48614 0.00010 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90727 0.00005 0.00035 -0.00005 0.00031 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00136 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91215 0.00003 -0.00020 -0.00001 -0.00021 1.91194 A12 1.89023 0.00016 0.00066 0.00096 0.00162 1.89186 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00136 1.95553 A17 1.89023 0.00016 0.00066 0.00096 0.00162 1.89186 A18 1.91215 0.00003 -0.00020 -0.00001 -0.00021 1.91194 A19 1.90727 0.00005 0.00035 -0.00005 0.00031 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 0.00163 0.00000 0.00127 -0.00111 0.00016 0.00179 D2 -3.13838 0.00007 0.00181 0.00008 0.00189 -3.13650 D3 -3.13807 -0.00004 -0.00046 -0.00054 -0.00101 -3.13907 D4 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D5 3.11491 -0.00006 -0.00338 -0.00056 -0.00394 3.11097 D6 -1.11326 -0.00003 -0.00292 -0.00103 -0.00395 -1.11721 D7 0.98264 0.00003 -0.00250 -0.00008 -0.00258 0.98006 D8 -0.02850 -0.00003 -0.00172 -0.00110 -0.00282 -0.03132 D9 2.02652 0.00000 -0.00127 -0.00157 -0.00283 2.02368 D10 -2.16077 0.00006 -0.00084 -0.00062 -0.00146 -2.16223 D11 1.12208 -0.00004 0.00001 -0.00153 -0.00152 1.12055 D12 -3.05532 -0.00004 0.00026 -0.00117 -0.00090 -3.05622 D13 -1.01452 0.00001 0.00072 -0.00087 -0.00015 -1.01467 D14 -1.01452 0.00001 0.00072 -0.00087 -0.00015 -1.01467 D15 1.09127 0.00002 0.00098 -0.00051 0.00047 1.09174 D16 3.13207 0.00007 0.00144 -0.00021 0.00123 3.13330 D17 -3.05532 -0.00004 0.00026 -0.00117 -0.00090 -3.05622 D18 -0.94952 -0.00004 0.00051 -0.00080 -0.00029 -0.94981 D19 1.09127 0.00002 0.00098 -0.00051 0.00047 1.09174 D20 0.98264 0.00003 -0.00250 -0.00008 -0.00258 0.98006 D21 -1.11326 -0.00003 -0.00292 -0.00103 -0.00395 -1.11721 D22 3.11491 -0.00006 -0.00338 -0.00056 -0.00394 3.11097 D23 -2.16077 0.00006 -0.00084 -0.00062 -0.00146 -2.16223 D24 2.02652 0.00000 -0.00127 -0.00157 -0.00283 2.02368 D25 -0.02850 -0.00003 -0.00172 -0.00110 -0.00282 -0.03132 D26 -3.13838 0.00007 0.00181 0.00008 0.00189 -3.13650 D27 0.00163 0.00000 0.00127 -0.00111 0.00016 0.00179 D28 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D29 -3.13807 -0.00004 -0.00046 -0.00054 -0.00101 -3.13907 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-1.362235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037498 1.535103 0.076292 2 1 0 -0.047489 1.697396 1.137420 3 6 0 -0.787566 2.148007 -0.745049 4 1 0 -1.550601 2.813522 -0.388931 5 1 0 -0.736835 2.007791 -1.809247 6 6 0 1.134625 0.590191 -0.345985 7 1 0 1.122602 0.466151 -1.423736 8 1 0 2.098172 1.015595 -0.077428 9 6 0 -0.256478 -1.514034 -0.075408 10 1 0 -0.379334 -1.656330 -1.135697 11 6 0 1.004020 -0.795955 0.337353 12 1 0 1.866607 -1.397054 0.061424 13 1 0 1.024487 -0.672727 1.415069 14 6 0 -1.176665 -1.959024 0.752978 15 1 0 -1.091621 -1.831871 1.816628 16 1 0 -2.055412 -2.466580 0.403487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.091135 2.415540 1.073291 0.000000 5 H 2.092434 3.042103 1.074594 1.824477 0.000000 6 C 1.508265 2.196312 2.506165 3.486472 2.766421 7 H 2.137800 3.073206 2.634008 3.704995 2.445972 8 H 2.130703 2.558236 3.171050 4.079599 3.467119 9 C 3.067029 3.439172 3.760454 4.527780 3.954768 10 H 3.439172 4.065053 3.846067 4.680716 3.742627 11 C 2.536956 2.821803 3.612240 4.481283 3.936935 12 H 3.455923 3.794358 4.501387 5.441423 4.676568 13 H 2.764233 2.616047 3.988255 4.694617 4.547927 14 C 3.760454 3.846067 4.388984 4.921481 4.742791 15 H 3.954768 3.742627 4.742791 5.162832 5.293000 16 H 4.527780 4.680716 4.921481 5.363043 5.162832 6 7 8 9 10 6 C 0.000000 7 H 1.084931 0.000000 8 H 1.086975 1.751048 0.000000 9 C 2.536956 2.764233 3.455923 0.000000 10 H 2.821803 2.616047 3.794358 1.076827 0.000000 11 C 1.550938 2.169886 2.156600 1.508265 2.196312 12 H 2.156600 2.496152 2.427711 2.130703 2.558236 13 H 2.169886 3.060307 2.496152 2.137800 3.073206 14 C 3.612240 3.988255 4.501387 1.315668 2.072306 15 H 3.936935 4.547927 4.676568 2.092434 3.042103 16 H 4.481283 4.694617 5.441423 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 H 1.086975 0.000000 13 H 1.084931 1.751048 0.000000 14 C 2.506165 3.171050 2.634008 0.000000 15 H 2.766421 3.467119 2.445972 1.074594 0.000000 16 H 3.486472 4.079599 3.704995 1.073291 1.824477 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 0.256786 -1.511863 -0.109629 2 1 0 1.328208 -1.538515 -0.214031 3 6 0 -0.499352 -2.136923 -0.986291 4 1 0 -0.079200 -2.680352 -1.810980 5 1 0 -1.571752 -2.129216 -0.918089 6 6 0 -0.256786 -0.731719 1.074637 7 1 0 -1.341702 -0.735667 1.078878 8 1 0 0.074646 -1.211558 1.991927 9 6 0 -0.256786 1.511863 -0.109629 10 1 0 -1.328208 1.538515 -0.214031 11 6 0 0.256786 0.731719 1.074637 12 1 0 -0.074646 1.211558 1.991927 13 1 0 1.341702 0.735667 1.078878 14 6 0 0.499352 2.136923 -0.986291 15 1 0 1.571752 2.129216 -0.918089 16 1 0 0.079200 2.680352 -1.810980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429333 2.1870397 1.7840820 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 218.7376497112 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Cope Rearrangement\IRC f)\Chair IRC\TEST 5_CHAIR B) IRC_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000028277 0.000025491 0.000006891 2 1 0.000008329 -0.000006973 0.000002967 3 6 -0.000004154 -0.000026506 -0.000002227 4 1 0.000011008 0.000003035 0.000000455 5 1 0.000003076 0.000009067 0.000001201 6 6 0.000016928 -0.000050470 -0.000005466 7 1 0.000001495 -0.000003706 -0.000010685 8 1 -0.000014311 -0.000011520 0.000011760 9 6 -0.000032673 -0.000019627 -0.000006645 10 1 0.000009482 0.000005259 -0.000003039 11 6 0.000026283 0.000046312 0.000005292 12 1 -0.000011945 0.000014047 -0.000011654 13 1 0.000002260 0.000003344 0.000010669 14 6 0.000000993 0.000026810 0.000002240 15 1 0.000001281 -0.000009486 -0.000001218 16 1 0.000010224 -0.000005078 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050470 RMS 0.000015866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057695 RMS 0.000010125 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= -1.34D-06 DEPred=-1.36D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5323D-02 Trust test= 9.82D-01 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03543 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19918 0.21963 Eigenvalues --- 0.22000 0.22428 0.27941 0.31563 0.31576 Eigenvalues --- 0.35190 0.35270 0.35410 0.35449 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37549 Eigenvalues --- 0.62983 0.65029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.69372854D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88901 0.14215 -0.00064 -0.07251 0.04198 Iteration 1 RMS(Cart)= 0.00083981 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A12 1.89186 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89186 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D2 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D3 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D4 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D5 3.11097 0.00000 -0.00075 0.00007 -0.00068 3.11029 D6 -1.11721 0.00001 -0.00071 0.00013 -0.00058 -1.11779 D7 0.98006 -0.00001 -0.00081 0.00003 -0.00077 0.97929 D8 -0.03132 0.00000 -0.00071 -0.00005 -0.00076 -0.03208 D9 2.02368 0.00001 -0.00067 0.00001 -0.00066 2.02302 D10 -2.16223 -0.00001 -0.00077 -0.00009 -0.00086 -2.16309 D11 1.12055 0.00001 -0.00028 -0.00030 -0.00059 1.11997 D12 -3.05622 0.00000 -0.00031 -0.00042 -0.00073 -3.05695 D13 -1.01467 0.00000 -0.00035 -0.00034 -0.00068 -1.01535 D14 -1.01467 0.00000 -0.00035 -0.00034 -0.00068 -1.01535 D15 1.09174 0.00000 -0.00038 -0.00046 -0.00083 1.09091 D16 3.13330 0.00000 -0.00041 -0.00037 -0.00078 3.13251 D17 -3.05622 0.00000 -0.00031 -0.00042 -0.00073 -3.05695 D18 -0.94981 -0.00001 -0.00034 -0.00055 -0.00088 -0.95069 D19 1.09174 0.00000 -0.00038 -0.00046 -0.00083 1.09091 D20 0.98006 -0.00001 -0.00081 0.00003 -0.00077 0.97929 D21 -1.11721 0.00001 -0.00071 0.00013 -0.00058 -1.11779 D22 3.11097 0.00000 -0.00075 0.00007 -0.00068 3.11029 D23 -2.16223 -0.00001 -0.00077 -0.00009 -0.00086 -2.16309 D24 2.02368 0.00001 -0.00067 0.00001 -0.00066 2.02302 D25 -0.03132 0.00000 -0.00071 -0.00005 -0.00076 -0.03208 D26 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D27 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D28 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D29 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002523 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-3.608183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037099 1.534890 0.076072 2 1 0 -0.048611 1.696539 1.137241 3 6 0 -0.787266 2.148363 -0.745533 4 1 0 -1.550352 2.813899 -0.389584 5 1 0 -0.735662 2.008923 -1.809789 6 6 0 1.134507 0.590153 -0.345954 7 1 0 1.122888 0.466152 -1.423729 8 1 0 2.097874 1.015648 -0.076966 9 6 0 -0.256827 -1.513749 -0.075185 10 1 0 -0.380270 -1.655275 -1.135510 11 6 0 1.003911 -0.795894 0.337322 12 1 0 1.866300 -1.397049 0.060965 13 1 0 1.024768 -0.672782 1.415059 14 6 0 -1.176435 -1.959432 0.753459 15 1 0 -1.090681 -1.833207 1.817161 16 1 0 -2.055234 -2.466998 0.404138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072340 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558381 3.170813 4.079337 3.466727 9 C 3.066507 3.437918 3.760558 4.527758 3.955673 10 H 3.437918 4.063257 3.845178 4.679638 3.742633 11 C 2.536834 2.821329 3.612415 4.481435 3.937410 12 H 3.455788 3.794146 4.501311 5.441378 4.676599 13 H 2.764451 2.615914 3.988795 4.695203 4.548660 14 C 3.760558 3.845178 4.390035 4.922504 4.744719 15 H 3.955673 3.742633 4.744719 5.164941 5.295542 16 H 4.527758 4.679638 4.922504 5.364026 5.164941 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 1.550822 2.169842 2.156403 1.508290 2.196298 12 H 2.156403 2.495695 2.427706 2.130687 2.558381 13 H 2.169842 3.060313 2.495695 2.137882 3.073244 14 C 3.612415 3.988795 4.501311 1.315660 2.072340 15 H 3.937410 4.548660 4.676599 2.092448 3.042139 16 H 4.481435 4.695203 5.441378 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170813 2.634098 0.000000 15 H 2.766452 3.466727 2.446098 1.074592 0.000000 16 H 3.486462 4.079337 3.705076 1.073284 1.824469 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 0.256688 -1.511614 -0.109956 2 1 0 1.328067 -1.537450 -0.215016 3 6 0 -0.499572 -2.137412 -0.985976 4 1 0 -0.079532 -2.680834 -1.810717 5 1 0 -1.571926 -2.130667 -0.916980 6 6 0 -0.256688 -0.731692 1.074571 7 1 0 -1.341617 -0.735829 1.079212 8 1 0 0.075227 -1.211520 1.991672 9 6 0 -0.256688 1.511614 -0.109956 10 1 0 -1.328067 1.537450 -0.215016 11 6 0 0.256688 0.731692 1.074571 12 1 0 -0.075227 1.211520 1.991672 13 1 0 1.341617 0.735829 1.079212 14 6 0 0.499572 2.137412 -0.985976 15 1 0 1.571926 2.130667 -0.916980 16 1 0 0.079532 2.680834 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446621 2.1866087 1.7839102 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 218.7382823379 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Cope Rearrangement\IRC f)\Chair IRC\TEST 5_CHAIR B) IRC_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 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 8 cycles NFock= 8 Conv=0.48D-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 -0.000005800 0.000014803 -0.000004695 2 1 0.000002248 -0.000003884 -0.000000718 3 6 0.000007452 0.000004596 -0.000000530 4 1 -0.000003373 -0.000002516 0.000000328 5 1 -0.000001914 -0.000001944 0.000001773 6 6 0.000004131 -0.000009405 0.000003140 7 1 -0.000001093 0.000001796 0.000002207 8 1 -0.000000907 0.000004224 0.000000068 9 6 -0.000008478 -0.000013430 0.000004752 10 1 0.000002953 0.000003383 0.000000697 11 6 0.000005823 0.000008447 -0.000003181 12 1 -0.000001696 -0.000003974 -0.000000057 13 1 -0.000001434 -0.000001553 -0.000002197 14 6 0.000006443 -0.000005933 0.000000474 15 1 -0.000001523 0.000002275 -0.000001759 16 1 -0.000002834 0.000003114 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014803 RMS 0.000004762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010273 RMS 0.000003242 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= -2.81D-08 DEPred=-3.61D-08 R= 7.79D-01 Trust test= 7.79D-01 RLast= 3.45D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01847 Eigenvalues --- 0.03202 0.03202 0.03270 0.03728 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12664 0.12760 0.15449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20589 0.21963 Eigenvalues --- 0.22000 0.22795 0.28641 0.31563 0.32094 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37718 Eigenvalues --- 0.62983 0.64997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61714918D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84639 0.15521 -0.00242 0.00482 -0.00400 Iteration 1 RMS(Cart)= 0.00009008 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D2 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D3 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D4 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D5 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D6 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D7 0.97929 0.00000 -0.00007 -0.00007 -0.00013 0.97915 D8 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D9 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D10 -2.16309 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 3.13251 0.00000 -0.00006 0.00005 -0.00001 3.13251 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D19 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00013 0.97915 D21 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D22 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D23 -2.16309 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D24 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D27 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D28 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D29 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.420308D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,11) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,11) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,11) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(6,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(6,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(6,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 178.2064 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.0448 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) 56.109 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -1.8383 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 115.9105 -DE/DX = 0.0 ! ! D10 D(3,1,6,11) -123.9357 -DE/DX = 0.0 ! ! D11 D(1,6,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,11,12) -175.1506 -DE/DX = 0.0 ! ! D13 D(1,6,11,13) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,11,9) -58.1754 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) 62.5046 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) 179.4799 -DE/DX = 0.0 ! ! D17 D(8,6,11,9) -175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) -54.4706 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) 62.5046 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) 56.109 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 178.2064 -DE/DX = 0.0 ! ! D23 D(14,9,11,6) -123.9357 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 115.9105 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -1.8383 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037099 1.534890 0.076072 2 1 0 -0.048611 1.696539 1.137241 3 6 0 -0.787266 2.148363 -0.745533 4 1 0 -1.550352 2.813899 -0.389584 5 1 0 -0.735662 2.008923 -1.809789 6 6 0 1.134507 0.590153 -0.345954 7 1 0 1.122888 0.466152 -1.423729 8 1 0 2.097874 1.015648 -0.076966 9 6 0 -0.256827 -1.513749 -0.075185 10 1 0 -0.380270 -1.655275 -1.135510 11 6 0 1.003911 -0.795894 0.337322 12 1 0 1.866300 -1.397049 0.060965 13 1 0 1.024768 -0.672782 1.415059 14 6 0 -1.176435 -1.959432 0.753459 15 1 0 -1.090681 -1.833207 1.817161 16 1 0 -2.055234 -2.466998 0.404138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072340 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558381 3.170813 4.079337 3.466727 9 C 3.066507 3.437918 3.760558 4.527758 3.955673 10 H 3.437918 4.063257 3.845178 4.679638 3.742633 11 C 2.536834 2.821329 3.612415 4.481435 3.937410 12 H 3.455788 3.794146 4.501311 5.441378 4.676599 13 H 2.764451 2.615914 3.988795 4.695203 4.548660 14 C 3.760558 3.845178 4.390035 4.922504 4.744719 15 H 3.955673 3.742633 4.744719 5.164941 5.295542 16 H 4.527758 4.679638 4.922504 5.364026 5.164941 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 1.550822 2.169842 2.156403 1.508290 2.196298 12 H 2.156403 2.495695 2.427706 2.130687 2.558381 13 H 2.169842 3.060313 2.495695 2.137882 3.073244 14 C 3.612415 3.988795 4.501311 1.315660 2.072340 15 H 3.937410 4.548660 4.676599 2.092448 3.042139 16 H 4.481435 4.695203 5.441378 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170813 2.634098 0.000000 15 H 2.766452 3.466727 2.446098 1.074592 0.000000 16 H 3.486462 4.079337 3.705076 1.073284 1.824469 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 0.256688 -1.511614 -0.109956 2 1 0 1.328067 -1.537450 -0.215016 3 6 0 -0.499572 -2.137412 -0.985976 4 1 0 -0.079532 -2.680834 -1.810717 5 1 0 -1.571926 -2.130667 -0.916980 6 6 0 -0.256688 -0.731692 1.074571 7 1 0 -1.341617 -0.735829 1.079212 8 1 0 0.075227 -1.211520 1.991672 9 6 0 -0.256688 1.511614 -0.109956 10 1 0 -1.328067 1.537450 -0.215016 11 6 0 0.256688 0.731692 1.074571 12 1 0 -0.075227 1.211520 1.991672 13 1 0 1.341617 0.735829 1.079212 14 6 0 0.499572 2.137412 -0.985976 15 1 0 1.571926 2.130667 -0.916980 16 1 0 0.079532 2.680834 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446621 2.1866087 1.7839102 ********************************************************************** 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 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 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 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 8 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 12 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 13 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 14 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 15 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 16 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000186 -0.090307 0.003923 2 H 0.002267 -0.000154 0.000186 0.000019 -0.000404 -0.000024 3 C 0.001954 0.000533 0.000696 0.000060 0.000848 -0.000049 4 H 0.000056 -0.000064 0.000006 0.000001 -0.000071 0.000001 5 H 0.002358 0.000080 0.000027 0.000028 0.000001 0.000000 6 C 0.391223 0.387702 -0.090307 -0.000404 0.248416 -0.045026 7 H 0.501006 -0.023223 -0.001258 0.001946 -0.041200 -0.001294 8 H -0.023223 0.503809 0.003923 -0.000024 -0.045026 -0.001409 9 C -0.001258 0.003923 5.266748 0.398152 0.267077 -0.048813 10 H 0.001946 -0.000024 0.398152 0.461019 -0.041260 -0.000154 11 C -0.041200 -0.045026 0.267077 -0.041260 5.458653 0.387702 12 H -0.001294 -0.001409 -0.048813 -0.000154 0.387702 0.503809 13 H 0.002908 -0.001294 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000080 -0.000049 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000004 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000001 0.000001 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C 0.000080 -0.000064 0.000000 0.000004 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.041200 0.000848 0.000001 -0.000071 7 H 0.002908 0.000080 0.000004 0.000001 8 H -0.001294 -0.000049 0.000000 0.000001 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501006 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1570 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8258 ZZZZ= -250.2972 XXXY= -34.7292 XXXZ= 0.0000 YYYX= -40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382823379D+02 E-N=-9.757276447684D+02 KE= 2.312793208313D+02 Symmetry A KE= 1.166988402094D+02 Symmetry B KE= 1.145804806219D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H10|AM6913|15-Dec-2015 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.037 098994,1.5348895101,0.0760717008|H,-0.0486109045,1.6965389756,1.137241 4245|C,-0.787265714,2.1483634758,-0.7455328097|H,-1.5503519275,2.81389 90973,-0.3895844413|H,-0.7356621868,2.0089230725,-1.8097891462|C,1.134 5069805,0.5901527493,-0.345953964|H,1.1228883371,0.4661517104,-1.42372 85917|H,2.0978741178,1.0156476723,-0.0769663771|C,-0.2568274273,-1.513 7487815,-0.0751848294|H,-0.3802700338,-1.655275247,-1.1355102989|C,1.0 039105828,-0.7958941797,0.3373220657|H,1.8663002908,-1.3970489879,0.06 09647233|H,1.0247680442,-0.6727820268,1.4150594004|C,-1.1764345144,-1. 9594315729,0.7534593072|H,-1.0906811562,-1.8332065628,1.817161196|H,-2 .0552341751,-2.46699792,0.4041384901||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.691667|RMSD=4.836e-009|RMSF=4.762e-006|Dipole=0.1490371,-0. 0143392,-0.0006016|Quadrupole=0.3050971,-2.0999605,1.7948633,-0.231116 8,0.0629799,0.5930138|PG=C02 [X(C6H10)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:05:25 2015.