Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5812. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\f) IRC ch air from c\CHAIR TS_44.chk Default route: MaxDisk=10GB --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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 0.73059 1.08975 -0.26229 C 1.519 -0.07661 0.27788 H 1.20643 2.0179 0.04291 H 0.7259 1.06623 -1.34691 C 2.06648 -1.02264 -0.45471 H 1.61496 -0.1091 1.35047 H 2.61375 -1.83419 -0.01434 H 1.98742 -1.02775 -1.52674 C -2.06648 -1.02264 0.45471 C -1.519 -0.07661 -0.27788 H -2.61375 -1.83419 0.01434 H -1.98742 -1.02775 1.52674 C -0.73059 1.08975 0.26229 H -1.61496 -0.1091 -1.35047 H -1.20643 2.0179 -0.04291 H -0.7259 1.06623 1.34691 Add virtual bond connecting atoms C13 and C1 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 estimate D2E/DX2 ! ! R2 R(1,3) 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 1.0849 estimate D2E/DX2 ! ! R4 R(1,13) 1.5525 estimate D2E/DX2 ! ! R5 R(2,5) 1.3158 estimate D2E/DX2 ! ! R6 R(2,6) 1.0774 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.3158 estimate D2E/DX2 ! ! R10 R(9,11) 1.0733 estimate D2E/DX2 ! ! R11 R(9,12) 1.075 estimate D2E/DX2 ! ! R12 R(10,13) 1.5079 estimate D2E/DX2 ! ! R13 R(10,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0868 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3343 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0988 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.7809 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5276 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.4945 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4956 estimate D2E/DX2 ! ! A7 A(1,2,5) 125.0449 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.2484 estimate D2E/DX2 ! ! A9 A(5,2,6) 119.7052 estimate D2E/DX2 ! ! A10 A(2,5,7) 121.8254 estimate D2E/DX2 ! ! A11 A(2,5,8) 121.8742 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 121.8254 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8742 estimate D2E/DX2 ! ! A15 A(11,9,12) 116.3 estimate D2E/DX2 ! ! A16 A(9,10,13) 125.0449 estimate D2E/DX2 ! ! A17 A(9,10,14) 119.7052 estimate D2E/DX2 ! ! A18 A(13,10,14) 115.2484 estimate D2E/DX2 ! ! A19 A(1,13,10) 111.7809 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.4945 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.4956 estimate D2E/DX2 ! ! A22 A(10,13,15) 109.3343 estimate D2E/DX2 ! ! A23 A(10,13,16) 110.0988 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.5276 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -121.0188 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 59.431 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -3.098 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 177.3518 estimate D2E/DX2 ! ! D5 D(13,1,2,5) 118.8343 estimate D2E/DX2 ! ! D6 D(13,1,2,6) -60.7159 estimate D2E/DX2 ! ! D7 D(2,1,13,10) -67.1911 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 172.1713 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 55.0871 estimate D2E/DX2 ! ! D10 D(3,1,13,10) 172.1713 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 51.5338 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -65.5504 estimate D2E/DX2 ! ! D13 D(4,1,13,10) 55.0871 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -65.5504 estimate D2E/DX2 ! ! D15 D(4,1,13,16) 177.3654 estimate D2E/DX2 ! ! D16 D(1,2,5,7) -179.6638 estimate D2E/DX2 ! ! D17 D(1,2,5,8) 0.1013 estimate D2E/DX2 ! ! D18 D(6,2,5,7) -0.1322 estimate D2E/DX2 ! ! D19 D(6,2,5,8) 179.6329 estimate D2E/DX2 ! ! D20 D(11,9,10,13) -179.6638 estimate D2E/DX2 ! ! D21 D(11,9,10,14) -0.1322 estimate D2E/DX2 ! ! D22 D(12,9,10,13) 0.1013 estimate D2E/DX2 ! ! D23 D(12,9,10,14) 179.6329 estimate D2E/DX2 ! ! D24 D(9,10,13,1) 118.8343 estimate D2E/DX2 ! ! D25 D(9,10,13,15) -121.0188 estimate D2E/DX2 ! ! D26 D(9,10,13,16) -3.098 estimate D2E/DX2 ! ! D27 D(14,10,13,1) -60.7159 estimate D2E/DX2 ! ! D28 D(14,10,13,15) 59.431 estimate D2E/DX2 ! ! D29 D(14,10,13,16) 177.3518 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 0.730592 1.089745 -0.262286 2 6 0 1.518996 -0.076606 0.277882 3 1 0 1.206435 2.017902 0.042909 4 1 0 0.725898 1.066234 -1.346908 5 6 0 2.066475 -1.022639 -0.454708 6 1 0 1.614964 -0.109101 1.350467 7 1 0 2.613751 -1.834186 -0.014339 8 1 0 1.987420 -1.027746 -1.526744 9 6 0 -2.066475 -1.022639 0.454708 10 6 0 -1.518996 -0.076606 -0.277882 11 1 0 -2.613752 -1.834186 0.014339 12 1 0 -1.987420 -1.027746 1.526744 13 6 0 -0.730592 1.089745 0.262286 14 1 0 -1.614964 -0.109101 -1.350467 15 1 0 -1.206435 2.017902 -0.042909 16 1 0 -0.725898 1.066235 1.346908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 H 1.086759 2.130697 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506746 1.315827 3.198778 2.637529 0.000000 6 H 2.195523 1.077360 2.529970 3.073709 2.072938 7 H 3.486709 2.091165 4.101512 3.708392 1.073334 8 H 2.768075 2.093027 3.514216 2.451231 1.074958 9 C 3.577685 3.712391 4.486246 3.925119 4.231822 10 C 2.534021 3.088408 3.452222 2.736503 3.712391 11 H 4.450902 4.498682 5.425239 4.628033 4.773168 12 H 3.882265 3.841780 4.656012 4.472664 4.512233 13 C 1.552493 2.534021 2.159091 2.170581 3.577685 14 H 2.850089 3.531895 3.798148 2.619363 3.897426 15 H 2.159091 3.452222 2.414395 2.517935 4.486246 16 H 2.170581 2.736503 2.517935 3.060124 3.925119 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897426 4.773168 4.512233 0.000000 10 C 3.531895 4.498682 3.841780 1.315827 0.000000 11 H 4.758486 5.227582 4.918949 1.073334 2.091165 12 H 3.721848 4.918949 5.012298 1.074958 2.093027 13 C 2.850089 4.450902 3.882265 2.506746 1.507892 14 H 4.210402 4.758486 3.721848 2.072938 1.077360 15 H 3.798148 5.425239 4.656012 3.198778 2.130697 16 H 2.619363 4.628033 4.472664 2.637529 2.138932 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768075 0.000000 14 H 2.415821 3.043185 2.195523 0.000000 15 H 4.101512 3.514216 1.086759 2.529970 0.000000 16 H 3.708392 2.451231 1.084887 3.073709 1.751621 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 -0.267345 0.728756 1.087306 2 6 0 0.267345 1.520886 -0.079045 3 1 0 0.034544 1.206703 2.015462 4 1 0 -1.351908 0.716543 1.063795 5 6 0 -0.469024 2.063273 -1.025078 6 1 0 1.339239 1.624288 -0.111541 7 1 0 -0.032460 2.613589 -1.836625 8 1 0 -1.540485 1.976787 -1.030186 9 6 0 0.469024 -2.063273 -1.025078 10 6 0 -0.267345 -1.520886 -0.079045 11 1 0 0.032460 -2.613589 -1.836625 12 1 0 1.540485 -1.976787 -1.030186 13 6 0 0.267345 -0.728756 1.087306 14 1 0 -1.339239 -1.624288 -0.111541 15 1 0 -0.034544 -1.206703 2.015462 16 1 0 1.351908 -0.716543 1.063795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326534 2.2748336 1.8233910 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 219.2355566307 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) = -231.691578804 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 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268845 0.387635 0.391173 -0.078620 -0.041344 2 C 0.268845 5.267896 -0.048455 -0.049950 0.548311 0.398272 3 H 0.387635 -0.048455 0.504489 -0.023300 0.000915 -0.000441 4 H 0.391173 -0.049950 -0.023300 0.500305 0.001887 0.002264 5 C -0.078620 0.548311 0.000915 0.001887 5.185862 -0.040426 6 H -0.041344 0.398272 -0.000441 0.002264 -0.040426 0.462423 7 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054759 0.000067 0.002350 0.399826 0.002328 9 C 0.000742 0.000818 -0.000048 0.000118 -0.000011 0.000025 10 C -0.091709 0.001074 0.003914 -0.001501 0.000818 0.000144 11 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 12 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000032 13 C 0.246644 -0.091709 -0.044728 -0.041275 0.000742 -0.000211 14 H -0.000211 0.000144 -0.000032 0.001932 0.000025 0.000013 15 H -0.044728 0.003914 -0.001539 -0.000989 -0.000048 -0.000032 16 H -0.041275 -0.001501 -0.000989 0.002894 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.091709 -0.000071 -0.000006 2 C -0.051179 -0.054759 0.000818 0.001074 0.000007 0.000060 3 H -0.000063 0.000067 -0.000048 0.003914 0.000001 0.000000 4 H 0.000054 0.002350 0.000118 -0.001501 0.000000 0.000006 5 C 0.396277 0.399826 -0.000011 0.000818 0.000009 0.000002 6 H -0.002170 0.002328 0.000025 0.000144 0.000000 0.000032 7 H 0.467699 -0.021811 0.000009 0.000007 0.000000 0.000000 8 H -0.021811 0.471516 0.000002 0.000060 0.000000 0.000000 9 C 0.000009 0.000002 5.185862 0.548311 0.396277 0.399826 10 C 0.000007 0.000060 0.548311 5.267896 -0.051179 -0.054759 11 H 0.000000 0.000000 0.396277 -0.051179 0.467699 -0.021811 12 H 0.000000 0.000000 0.399826 -0.054759 -0.021811 0.471516 13 C -0.000071 -0.000006 -0.078620 0.268845 0.002621 -0.002003 14 H 0.000000 0.000032 -0.040426 0.398272 -0.002170 0.002328 15 H 0.000001 0.000000 0.000915 -0.048455 -0.000063 0.000067 16 H 0.000000 0.000006 0.001887 -0.049950 0.000054 0.002350 13 14 15 16 1 C 0.246644 -0.000211 -0.044728 -0.041275 2 C -0.091709 0.000144 0.003914 -0.001501 3 H -0.044728 -0.000032 -0.001539 -0.000989 4 H -0.041275 0.001932 -0.000989 0.002894 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040426 0.000915 0.001887 10 C 0.268845 0.398272 -0.048455 -0.049950 11 H 0.002621 -0.002170 -0.000063 0.000054 12 H -0.002003 0.002328 0.000067 0.002350 13 C 5.459646 -0.041344 0.387635 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387635 -0.000441 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500305 Mulliken charges: 1 1 C -0.457340 2 C -0.191790 3 H 0.222575 4 H 0.214034 5 C -0.415687 6 H 0.217192 7 H 0.208625 8 H 0.202393 9 C -0.415687 10 C -0.191790 11 H 0.208625 12 H 0.202393 13 C -0.457340 14 H 0.217192 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025401 5 C -0.004670 9 C -0.004670 10 C 0.025401 13 C -0.020731 Electronic spatial extent (au): = 723.6985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3293 YY= -41.9394 ZZ= -38.1959 XY= 0.6272 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4922 YY= -3.1179 ZZ= 0.6256 XY= 0.6272 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5660 XYZ= 0.9780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6327 YYYY= -679.1053 ZZZZ= -258.8023 XXXY= 30.4159 XXXZ= 0.0000 YYYX= 40.2536 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8865 XXZZ= -63.1809 YYZZ= -131.5678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.9963 N-N= 2.192355566307D+02 E-N=-9.767324017349D+02 KE= 2.312753273284D+02 Symmetry A KE= 1.166859166155D+02 Symmetry B KE= 1.145894107129D+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 0.000016920 0.000000194 0.000031412 2 6 0.000154655 -0.000370327 -0.000099134 3 1 -0.000015129 -0.000029929 0.000000419 4 1 0.000009129 0.000001692 0.000039897 5 6 0.000027642 0.000378158 -0.000027458 6 1 -0.000028267 -0.000063968 -0.000328685 7 1 0.000012390 0.000007915 -0.000029088 8 1 0.000039617 0.000076266 0.000340107 9 6 -0.000027642 0.000378158 0.000027458 10 6 -0.000154655 -0.000370327 0.000099134 11 1 -0.000012390 0.000007915 0.000029088 12 1 -0.000039617 0.000076266 -0.000340107 13 6 -0.000016920 0.000000194 -0.000031412 14 1 0.000028267 -0.000063968 0.000328685 15 1 0.000015129 -0.000029929 -0.000000419 16 1 -0.000009129 0.000001692 -0.000039897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378158 RMS 0.000152279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772574 RMS 0.000213841 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 --- 0.12731 0.12731 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=-5.23197283D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651140 RMS(Int)= 0.00022602 Iteration 2 RMS(Cart)= 0.00033100 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R2 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R3 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R4 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R5 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R6 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R7 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R8 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R9 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R10 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R11 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A2 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A3 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A4 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A5 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A6 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A7 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A8 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A11 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A14 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A15 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A16 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A20 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -2.11218 0.00022 0.00000 0.02267 0.02267 -2.08951 D2 1.03727 0.00011 0.00000 0.01637 0.01637 1.05363 D3 -0.05407 0.00006 0.00000 0.02082 0.02082 -0.03325 D4 3.09537 -0.00005 0.00000 0.01451 0.01451 3.10989 D5 2.07405 0.00027 0.00000 0.02387 0.02388 2.09792 D6 -1.05969 0.00016 0.00000 0.01757 0.01757 -1.04212 D7 -1.17271 0.00001 0.00000 0.01510 0.01510 -1.15761 D8 3.00496 -0.00003 0.00000 0.01554 0.01554 3.02049 D9 0.96145 0.00009 0.00000 0.01731 0.01731 0.97876 D10 3.00496 -0.00003 0.00000 0.01554 0.01554 3.02049 D11 0.89943 -0.00006 0.00000 0.01598 0.01598 0.91541 D12 -1.14407 0.00006 0.00000 0.01775 0.01775 -1.12632 D13 0.96145 0.00009 0.00000 0.01731 0.01731 0.97876 D14 -1.14407 0.00006 0.00000 0.01775 0.01775 -1.12632 D15 3.09561 0.00018 0.00000 0.01951 0.01952 3.11512 D16 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D17 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D18 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D19 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D20 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D21 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D22 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D23 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D24 2.07405 0.00027 0.00000 0.02387 0.02388 2.09792 D25 -2.11218 0.00022 0.00000 0.02267 0.02267 -2.08951 D26 -0.05407 0.00006 0.00000 0.02082 0.02082 -0.03325 D27 -1.05969 0.00016 0.00000 0.01757 0.01757 -1.04212 D28 1.03727 0.00011 0.00000 0.01637 0.01637 1.05363 D29 3.09537 -0.00005 0.00000 0.01451 0.01451 3.10989 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082550 0.001800 NO RMS Displacement 0.026449 0.001200 NO Predicted change in Energy=-2.635672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731803 1.083602 -0.259549 2 6 0 1.519891 -0.086795 0.272427 3 1 0 1.206728 2.008841 0.055595 4 1 0 0.732001 1.070072 -1.344292 5 6 0 2.090402 -1.012161 -0.468251 6 1 0 1.599956 -0.137792 1.345118 7 1 0 2.639122 -1.826248 -0.034454 8 1 0 2.031103 -0.995915 -1.540954 9 6 0 -2.090402 -1.012161 0.468251 10 6 0 -1.519891 -0.086795 -0.272427 11 1 0 -2.639122 -1.826248 0.034454 12 1 0 -2.031103 -0.995915 1.540954 13 6 0 -0.731803 1.083602 0.259549 14 1 0 -1.599956 -0.137792 -1.345118 15 1 0 -1.206728 2.008841 -0.055595 16 1 0 -0.732001 1.070072 1.344292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507949 0.000000 3 H 1.086710 2.129971 0.000000 4 H 1.084827 2.138433 1.751096 0.000000 5 C 2.506306 1.315443 3.190886 2.635981 0.000000 6 H 2.195552 1.076883 2.534863 3.073306 2.072044 7 H 3.486511 2.091064 4.094847 3.706947 1.073317 8 H 2.766689 2.091934 3.501017 2.448396 1.074463 9 C 3.589813 3.732140 4.490859 3.948034 4.284409 10 C 2.537739 3.088227 3.454525 2.749228 3.732140 11 H 4.462823 4.514390 5.431291 4.653395 4.825334 12 H 3.898698 3.878817 4.660301 4.497521 4.585191 13 C 1.552934 2.537739 2.157677 2.171454 3.589813 14 H 2.847343 3.514613 3.800988 2.626207 3.892578 15 H 2.157677 3.454525 2.416017 2.510120 4.490859 16 H 2.171454 2.749228 2.510120 3.061338 3.948034 6 7 8 9 10 6 H 0.000000 7 H 2.415360 0.000000 8 H 3.041656 1.824467 0.000000 9 C 3.892578 4.825334 4.585191 0.000000 10 C 3.514613 4.514390 3.878817 1.315443 0.000000 11 H 4.747474 5.278693 4.998236 1.073317 2.091064 12 H 3.736218 4.998236 5.098988 1.074463 2.091934 13 C 2.847343 4.462823 3.898698 2.506306 1.507949 14 H 4.180527 4.747474 3.736218 2.072044 1.076883 15 H 3.800988 5.431291 4.660301 3.190886 2.129971 16 H 2.626207 4.653395 4.497521 2.635981 2.138433 11 12 13 14 15 11 H 0.000000 12 H 1.824467 0.000000 13 C 3.486511 2.766689 0.000000 14 H 2.415360 3.041656 2.195552 0.000000 15 H 4.094847 3.501017 1.086710 2.534863 0.000000 16 H 3.706947 2.448396 1.084827 3.073306 1.751096 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 -0.145428 0.762726 1.082435 2 6 0 0.500040 1.460906 -0.087961 3 1 0 0.238173 1.184296 2.007675 4 1 0 -1.217564 0.927624 1.068906 5 6 0 -0.145428 2.137263 -1.013328 6 1 0 1.572450 1.377172 -0.138959 7 1 0 0.366654 2.613755 -1.827414 8 1 0 -1.214697 2.241524 -0.997082 9 6 0 0.145428 -2.137263 -1.013328 10 6 0 -0.500040 -1.460906 -0.087961 11 1 0 -0.366654 -2.613755 -1.827414 12 1 0 1.214697 -2.241524 -0.997082 13 6 0 0.145428 -0.762726 1.082435 14 1 0 -1.572450 -1.377172 -0.138959 15 1 0 -0.238173 -1.184296 2.007675 16 1 0 1.217564 -0.927624 1.068906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982899 2.2417142 1.8083445 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 219.0090580548 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\f) IRC chair from c\CHAIR TS_44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996897 0.000000 0.000000 0.078721 Ang= 9.03 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) = -231.691618469 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 -0.000301721 -0.000002156 0.000120574 2 6 -0.000057864 0.000115096 0.000127467 3 1 0.000057821 0.000066722 -0.000017014 4 1 -0.000114854 -0.000047528 -0.000024290 5 6 0.000224765 0.000047193 -0.000103751 6 1 -0.000208906 -0.000139001 0.000027451 7 1 0.000017728 0.000027944 -0.000005479 8 1 -0.000064689 -0.000068271 -0.000060684 9 6 -0.000224765 0.000047193 0.000103751 10 6 0.000057864 0.000115096 -0.000127467 11 1 -0.000017728 0.000027944 0.000005479 12 1 0.000064689 -0.000068271 0.000060684 13 6 0.000301721 -0.000002156 -0.000120574 14 1 0.000208906 -0.000139001 -0.000027451 15 1 -0.000057821 0.000066722 0.000017014 16 1 0.000114854 -0.000047528 0.000024290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301721 RMS 0.000112440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443452 RMS 0.000085297 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= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5690D-01 Trust test= 1.50D+00 RLast= 8.56D-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 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82111147D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04764 -1.04764 Iteration 1 RMS(Cart)= 0.05563886 RMS(Int)= 0.00120888 Iteration 2 RMS(Cart)= 0.00165837 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 4.15D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R2 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R3 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R4 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R5 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R6 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R7 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R8 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R9 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R10 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R11 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R13 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R14 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A2 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A3 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A4 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A5 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A6 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A7 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A8 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A10 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A11 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A14 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A15 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A16 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -2.08951 0.00008 0.02375 0.02648 0.05023 -2.03927 D2 1.05363 0.00009 0.01715 0.02975 0.04690 1.10053 D3 -0.03325 0.00011 0.02181 0.02774 0.04955 0.01630 D4 3.10989 0.00013 0.01520 0.03101 0.04621 -3.12709 D5 2.09792 0.00009 0.02501 0.02614 0.05115 2.14908 D6 -1.04212 0.00011 0.01841 0.02941 0.04781 -0.99431 D7 -1.15761 0.00006 0.01581 0.02526 0.04106 -1.11655 D8 3.02049 0.00003 0.01628 0.02413 0.04040 3.06090 D9 0.97876 0.00004 0.01813 0.02390 0.04203 1.02079 D10 3.02049 0.00003 0.01628 0.02413 0.04040 3.06090 D11 0.91541 0.00000 0.01674 0.02300 0.03974 0.95516 D12 -1.12632 0.00001 0.01859 0.02277 0.04137 -1.08495 D13 0.97876 0.00004 0.01813 0.02390 0.04203 1.02079 D14 -1.12632 0.00001 0.01859 0.02277 0.04137 -1.08495 D15 3.11512 0.00002 0.02044 0.02255 0.04300 -3.12506 D16 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D17 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D18 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D19 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D20 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D21 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D22 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D23 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D24 2.09792 0.00009 0.02501 0.02614 0.05115 2.14908 D25 -2.08951 0.00008 0.02375 0.02648 0.05023 -2.03927 D26 -0.03325 0.00011 0.02181 0.02774 0.04955 0.01630 D27 -1.04212 0.00011 0.01841 0.02941 0.04781 -0.99431 D28 1.05363 0.00009 0.01715 0.02975 0.04690 1.10053 D29 3.10989 0.00013 0.01520 0.03101 0.04621 -3.12709 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158931 0.001800 NO RMS Displacement 0.055365 0.001200 NO Predicted change in Energy=-3.711274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733240 1.075287 -0.253380 2 6 0 1.513438 -0.108770 0.259420 3 1 0 1.209213 1.992253 0.084240 4 1 0 0.742170 1.083739 -1.338162 5 6 0 2.130444 -0.989973 -0.497579 6 1 0 1.548339 -0.208380 1.330750 7 1 0 2.673971 -1.815090 -0.078475 8 1 0 2.115206 -0.925463 -1.569747 9 6 0 -2.130444 -0.989973 0.497579 10 6 0 -1.513438 -0.108770 -0.259420 11 1 0 -2.673971 -1.815090 0.078475 12 1 0 -2.115206 -0.925463 1.569747 13 6 0 -0.733240 1.075288 0.253380 14 1 0 -1.548339 -0.208380 -1.330750 15 1 0 -1.209213 1.992253 -0.084240 16 1 0 -0.742170 1.083739 1.338161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507867 0.000000 3 H 1.086905 2.130150 0.000000 4 H 1.084851 2.137568 1.751215 0.000000 5 C 2.505417 1.315394 3.175036 2.633280 0.000000 6 H 2.195827 1.076517 2.551779 3.072876 2.071840 7 H 3.485873 2.091061 4.082628 3.704304 1.073260 8 H 2.765077 2.091641 3.474127 2.444534 1.074215 9 C 3.609699 3.756477 4.496424 3.990255 4.375558 10 C 2.539605 3.071022 3.456187 2.770114 3.756477 11 H 4.480346 4.525336 5.438291 4.698945 4.908672 12 H 3.929432 3.943476 4.666000 4.545044 4.722663 13 C 1.551570 2.539605 2.154660 2.170233 3.609699 14 H 2.830924 3.451527 3.801194 2.629840 3.852078 15 H 2.154660 3.456187 2.424288 2.491107 4.496424 16 H 2.170233 2.770114 2.491107 3.060388 3.990255 6 7 8 9 10 6 H 0.000000 7 H 2.415467 0.000000 8 H 3.041123 1.824156 0.000000 9 C 3.852078 4.908672 4.722663 0.000000 10 C 3.451527 4.525336 3.943476 1.315394 0.000000 11 H 4.688028 5.350244 5.142401 1.073260 2.091061 12 H 3.740706 5.142401 5.268093 1.074215 2.091641 13 C 2.830924 4.480346 3.929432 2.505417 1.507867 14 H 4.083258 4.688028 3.740706 2.071840 1.076517 15 H 3.801194 5.438291 4.666000 3.175036 2.130150 16 H 2.629840 4.698945 4.545044 2.633280 2.137568 11 12 13 14 15 11 H 0.000000 12 H 1.824156 0.000000 13 C 3.485873 2.765077 0.000000 14 H 2.415467 3.041123 2.195827 0.000000 15 H 4.082628 3.474127 1.086905 2.551779 0.000000 16 H 3.704304 2.444534 1.084851 3.072876 1.751215 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 -0.123357 0.765915 1.075882 2 6 0 0.516110 1.446176 -0.108175 3 1 0 0.291169 1.176654 1.992847 4 1 0 -1.190403 0.961475 1.084333 5 6 0 -0.123357 2.184299 -0.989378 6 1 0 1.577452 1.296107 -0.207785 7 1 0 0.383066 2.647553 -1.814496 8 1 0 -1.182139 2.353880 -0.924868 9 6 0 0.123357 -2.184299 -0.989378 10 6 0 -0.516110 -1.446176 -0.108175 11 1 0 -0.383066 -2.647553 -1.814496 12 1 0 1.182139 -2.353880 -0.924868 13 6 0 0.123357 -0.765915 1.075882 14 1 0 -1.577452 -1.296107 -0.207785 15 1 0 -0.291169 -1.176654 1.992847 16 1 0 1.190403 -0.961475 1.084333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224531 2.1935156 1.7868425 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 218.7655081059 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\f) IRC chair from c\CHAIR TS_44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008246 Ang= 0.94 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) = -231.691658995 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 -0.000289218 0.000158254 -0.000044249 2 6 -0.000169518 0.000181323 0.000191147 3 1 0.000168728 0.000021269 -0.000145402 4 1 -0.000027177 -0.000038821 -0.000059868 5 6 0.000082365 -0.000240561 -0.000003161 6 1 -0.000112556 -0.000087485 0.000238658 7 1 0.000050453 0.000027010 0.000027494 8 1 0.000015638 -0.000020988 -0.000289468 9 6 -0.000082365 -0.000240561 0.000003161 10 6 0.000169518 0.000181323 -0.000191147 11 1 -0.000050453 0.000027010 -0.000027494 12 1 -0.000015638 -0.000020988 0.000289468 13 6 0.000289218 0.000158254 0.000044249 14 1 0.000112556 -0.000087485 -0.000238658 15 1 -0.000168728 0.000021269 0.000145402 16 1 0.000027177 -0.000038821 0.000059868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289468 RMS 0.000143635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546790 RMS 0.000156984 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= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2871D-01 Trust test= 1.09D+00 RLast= 2.10D-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 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29948 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40101 Eigenvalues --- 0.62983 0.67089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00305955D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14489 -0.37618 0.23129 Iteration 1 RMS(Cart)= 0.00839562 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 7.48D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R2 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R3 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R6 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R7 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R8 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R9 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R10 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R11 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R12 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A2 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A3 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A4 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A5 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A6 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A7 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A8 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A9 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A11 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A14 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A15 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A17 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -2.03927 0.00004 0.00203 0.01076 0.01279 -2.02648 D2 1.10053 0.00008 0.00301 0.00976 0.01277 1.11330 D3 0.01630 0.00005 0.00236 0.00988 0.01224 0.02854 D4 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D5 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D6 -0.99431 -0.00001 0.00286 0.00883 0.01170 -0.98261 D7 -1.11655 -0.00001 0.00246 -0.00796 -0.00550 -1.12205 D8 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D9 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D10 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D11 0.95516 0.00007 0.00206 -0.00768 -0.00562 0.94954 D12 -1.08495 -0.00003 0.00189 -0.00819 -0.00631 -1.09126 D13 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D14 -1.08495 -0.00003 0.00189 -0.00819 -0.00631 -1.09126 D15 -3.12506 -0.00013 0.00172 -0.00871 -0.00700 -3.13206 D16 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D17 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D18 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D19 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D20 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D21 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D22 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D23 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D24 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D25 -2.03927 0.00004 0.00203 0.01076 0.01279 -2.02648 D26 0.01630 0.00005 0.00236 0.00988 0.01224 0.02854 D27 -0.99431 -0.00001 0.00286 0.00883 0.01170 -0.98261 D28 1.10053 0.00008 0.00301 0.00976 0.01277 1.11330 D29 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027242 0.001800 NO RMS Displacement 0.008401 0.001200 NO Predicted change in Energy=-4.932257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732020 1.073007 -0.256392 2 6 0 1.513690 -0.109904 0.257416 3 1 0 1.210122 1.990842 0.076001 4 1 0 0.736850 1.077881 -1.341298 5 6 0 2.138408 -0.986618 -0.498838 6 1 0 1.542800 -0.212741 1.328835 7 1 0 2.683903 -1.810010 -0.078850 8 1 0 2.129622 -0.918853 -1.571160 9 6 0 -2.138408 -0.986618 0.498838 10 6 0 -1.513690 -0.109904 -0.257416 11 1 0 -2.683903 -1.810010 0.078850 12 1 0 -2.129622 -0.918853 1.571160 13 6 0 -0.732020 1.073007 0.256392 14 1 0 -1.542800 -0.212741 -1.328835 15 1 0 -1.210122 1.990842 -0.076001 16 1 0 -0.736850 1.077881 1.341298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508073 0.000000 3 H 1.086962 2.130304 0.000000 4 H 1.084927 2.137802 1.751062 0.000000 5 C 2.505745 1.315606 3.171344 2.633678 0.000000 6 H 2.196237 1.076737 2.556569 3.073251 2.072203 7 H 3.486137 2.091132 4.079520 3.704687 1.073280 8 H 2.765756 2.092238 3.467700 2.445322 1.074497 9 C 3.612726 3.763606 4.500745 3.989407 4.391641 10 C 2.538207 3.070843 3.455929 2.765965 3.763606 11 H 4.482489 4.532331 5.441499 4.696625 4.926092 12 H 3.936553 3.956519 4.675009 4.548189 4.744003 13 C 1.551246 2.538207 2.155662 2.170304 3.612726 14 H 2.824551 3.445126 3.795777 2.619669 3.852151 15 H 2.155662 3.455929 2.425012 2.495029 4.500745 16 H 2.170304 2.765965 2.495029 3.060737 3.989407 6 7 8 9 10 6 H 0.000000 7 H 2.415567 0.000000 8 H 3.041863 1.824384 0.000000 9 C 3.852151 4.926092 4.744003 0.000000 10 C 3.445126 4.532331 3.956519 1.315606 0.000000 11 H 4.688150 5.370122 5.165918 1.073280 2.091132 12 H 3.747532 5.165918 5.292951 1.074497 2.092238 13 C 2.824551 4.482489 3.936553 2.505745 1.508073 14 H 4.072363 4.688150 3.747532 2.072203 1.076737 15 H 3.795777 5.441499 4.675009 3.171344 2.130304 16 H 2.619669 4.696625 4.548189 2.633678 2.137802 11 12 13 14 15 11 H 0.000000 12 H 1.824384 0.000000 13 C 3.486137 2.765756 0.000000 14 H 2.415567 3.041863 2.196237 0.000000 15 H 4.079520 3.467700 1.086962 2.556569 0.000000 16 H 3.704687 2.445322 1.084927 3.073251 1.751062 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 -0.128307 0.764937 1.073614 2 6 0 0.510825 1.447956 -0.109296 3 1 0 0.280476 1.179620 1.991449 4 1 0 -1.196622 0.954003 1.078489 5 6 0 -0.128307 2.192069 -0.986010 6 1 0 1.571616 1.294627 -0.212134 7 1 0 0.378247 2.658285 -1.809402 8 1 0 -1.186535 2.365580 -0.918245 9 6 0 0.128307 -2.192069 -0.986010 10 6 0 -0.510825 -1.447956 -0.109296 11 1 0 -0.378247 -2.658285 -1.809402 12 1 0 1.186535 -2.365580 -0.918245 13 6 0 0.128307 -0.764937 1.073614 14 1 0 -1.571616 -1.294627 -0.212134 15 1 0 -0.280476 -1.179620 1.991449 16 1 0 1.196622 -0.954003 1.078489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477769 2.1837424 1.7825007 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 218.7038436608 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\f) IRC chair from c\CHAIR TS_44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001317 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691665669 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000180717 0.000140326 0.000090348 2 6 -0.000033988 -0.000024264 0.000008635 3 1 0.000072872 -0.000001334 -0.000049159 4 1 -0.000035580 -0.000024395 -0.000001864 5 6 0.000119033 -0.000005869 0.000014609 6 1 -0.000071129 -0.000028543 0.000064620 7 1 -0.000019732 -0.000013465 0.000007861 8 1 -0.000047958 -0.000042456 -0.000073487 9 6 -0.000119033 -0.000005869 -0.000014609 10 6 0.000033988 -0.000024264 -0.000008635 11 1 0.000019732 -0.000013465 -0.000007861 12 1 0.000047958 -0.000042456 0.000073487 13 6 0.000180717 0.000140326 -0.000090348 14 1 0.000071129 -0.000028543 -0.000064620 15 1 -0.000072872 -0.000001334 0.000049159 16 1 0.000035580 -0.000024395 0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180717 RMS 0.000066623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000266761 RMS 0.000073120 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= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3935D-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 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61474028D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13763 0.00454 -0.47958 0.33741 Iteration 1 RMS(Cart)= 0.00230097 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 3.23D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R2 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R3 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R6 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R7 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R8 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R9 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R10 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R11 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R12 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A2 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A3 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A4 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A5 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A6 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A7 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A8 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A11 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A14 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A15 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A16 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D2 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D3 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D4 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D5 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D6 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D7 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D8 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D9 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D10 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D11 0.94954 0.00004 -0.00051 0.00079 0.00028 0.94982 D12 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D13 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D14 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D15 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D16 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D17 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D18 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D19 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D20 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D21 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D22 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D23 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D24 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D25 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D26 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D27 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D28 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D29 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008519 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.347439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731760 1.074282 -0.256669 2 6 0 1.511821 -0.109987 0.257020 3 1 0 1.211546 1.991570 0.074845 4 1 0 0.735881 1.078530 -1.341585 5 6 0 2.137012 -0.986638 -0.499023 6 1 0 1.538292 -0.214402 1.328445 7 1 0 2.680373 -1.811329 -0.078789 8 1 0 2.129485 -0.918422 -1.571423 9 6 0 -2.137013 -0.986637 0.499023 10 6 0 -1.511821 -0.109987 -0.257020 11 1 0 -2.680373 -1.811329 0.078789 12 1 0 -2.129486 -0.918422 1.571423 13 6 0 -0.731760 1.074282 0.256669 14 1 0 -1.538292 -0.214402 -1.328445 15 1 0 -1.211546 1.991570 -0.074845 16 1 0 -0.735881 1.078530 1.341585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508266 0.000000 3 H 1.086974 2.130703 0.000000 4 H 1.084932 2.137801 1.751049 0.000000 5 C 2.506164 1.315668 3.171046 2.634008 0.000000 6 H 2.196313 1.076826 2.558240 3.073206 2.072306 7 H 3.486472 2.091135 4.079595 3.704995 1.073291 8 H 2.766421 2.092434 3.467112 2.445972 1.074594 9 C 3.612245 3.760461 4.501388 3.988267 4.389007 10 C 2.536956 3.067025 3.455923 2.764239 3.760461 11 H 4.481287 4.527783 5.441424 4.694629 4.921502 12 H 3.936943 3.954786 4.676569 4.547940 4.742827 13 C 1.550937 2.536956 2.156598 2.169886 3.612245 14 H 2.821798 3.439155 3.794357 2.616048 3.846056 15 H 2.156598 3.455923 2.427712 2.496146 4.501388 16 H 2.169886 2.764239 2.496146 3.060307 3.988267 6 7 8 9 10 6 H 0.000000 7 H 2.415540 0.000000 8 H 3.042103 1.824477 0.000000 9 C 3.846056 4.921502 4.742827 0.000000 10 C 3.439155 4.527783 3.954786 1.315668 0.000000 11 H 4.680699 5.363061 5.162869 1.073291 2.091135 12 H 3.742629 5.162869 5.293045 1.074594 2.092434 13 C 2.821798 4.481287 3.936943 2.506164 1.508266 14 H 4.065025 4.680699 3.742629 2.072306 1.076826 15 H 3.794357 5.441424 4.676569 3.171046 2.130703 16 H 2.616048 4.694629 4.547940 2.634008 2.137801 11 12 13 14 15 11 H 0.000000 12 H 1.824477 0.000000 13 C 3.486472 2.766421 0.000000 14 H 2.415540 3.042103 2.196313 0.000000 15 H 4.079595 3.467112 1.086974 2.558240 0.000000 16 H 3.704995 2.445972 1.084932 3.073206 1.751049 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 -0.128570 0.764736 1.074635 2 6 0 0.510221 1.446145 -0.109635 3 1 0 0.279663 1.181201 1.991923 4 1 0 -1.197001 0.953183 1.078883 5 6 0 -0.128570 2.190734 -0.986285 6 1 0 1.570558 1.290138 -0.214050 7 1 0 0.377897 2.654769 -1.810977 8 1 0 -1.186648 2.365575 -0.918070 9 6 0 0.128570 -2.190734 -0.986285 10 6 0 -0.510221 -1.446145 -0.109635 11 1 0 -0.377897 -2.654769 -1.810977 12 1 0 1.186648 -2.365575 -0.918070 13 6 0 0.128570 -0.764736 1.074635 14 1 0 -1.570558 -1.290138 -0.214050 15 1 0 -0.279663 -1.181201 1.991923 16 1 0 1.197001 -0.953183 1.078883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429685 2.1870273 1.7840762 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 218.7375904578 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\f) IRC chair from c\CHAIR TS_44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000047405 0.000021661 -0.000011059 2 6 0.000021418 -0.000030481 0.000009447 3 1 -0.000014049 -0.000013089 0.000010007 4 1 -0.000002222 0.000001863 -0.000010947 5 6 -0.000026283 -0.000001757 -0.000005431 6 1 -0.000006395 0.000008951 0.000002272 7 1 0.000004041 0.000010658 0.000000980 8 1 0.000009112 0.000002193 0.000002255 9 6 0.000026283 -0.000001757 0.000005431 10 6 -0.000021418 -0.000030481 -0.000009447 11 1 -0.000004041 0.000010658 -0.000000980 12 1 -0.000009112 0.000002193 -0.000002255 13 6 0.000047405 0.000021661 0.000011059 14 1 0.000006395 0.000008951 -0.000002272 15 1 0.000014049 -0.000013089 -0.000010007 16 1 0.000002222 0.000001863 0.000010947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047405 RMS 0.000015793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057481 RMS 0.000010085 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= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5095D-02 Trust test= 9.83D-01 RLast= 1.17D-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 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68088188D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88872 0.14255 -0.00098 -0.07225 0.04197 Iteration 1 RMS(Cart)= 0.00082391 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 4.12D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R2 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R3 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R6 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R7 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R9 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R10 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R11 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A2 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A3 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A4 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A5 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A6 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A7 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A8 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A11 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A14 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A15 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D2 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 D3 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D4 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D5 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D6 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D7 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D8 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D9 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D10 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D11 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D12 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D13 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D14 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D15 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D16 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D17 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D18 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D19 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D20 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D21 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D22 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D23 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D24 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D25 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D26 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D27 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D28 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 D29 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.556819D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731707 1.074170 -0.256646 2 6 0 1.511600 -0.110357 0.256774 3 1 0 1.211516 1.991272 0.075296 4 1 0 0.735906 1.078811 -1.341574 5 6 0 2.137440 -0.986377 -0.499449 6 1 0 1.537375 -0.215416 1.328155 7 1 0 2.680837 -1.811118 -0.079378 8 1 0 2.130755 -0.917382 -1.571803 9 6 0 -2.137440 -0.986377 0.499449 10 6 0 -1.511600 -0.110357 -0.256774 11 1 0 -2.680837 -1.811118 0.079378 12 1 0 -2.130755 -0.917382 1.571803 13 6 0 -0.731707 1.074171 0.256646 14 1 0 -1.537375 -0.215416 -1.328155 15 1 0 -1.211515 1.991272 -0.075296 16 1 0 -0.735905 1.078811 1.341574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508290 0.000000 3 H 1.086957 2.130687 0.000000 4 H 1.084947 2.137882 1.751089 0.000000 5 C 2.506171 1.315660 3.170814 2.634098 0.000000 6 H 2.196298 1.076828 2.558380 3.073244 2.072341 7 H 3.486462 2.091101 4.079338 3.705076 1.073284 8 H 2.766452 2.092448 3.466728 2.446098 1.074592 9 C 3.612414 3.760557 4.501311 3.988794 4.390033 10 C 2.536834 3.066507 3.455788 2.764451 3.760557 11 H 4.481434 4.527757 5.441378 4.695202 4.922502 12 H 3.937409 3.955672 4.676598 4.548659 4.744716 13 C 1.550822 2.536834 2.156403 2.169842 3.612414 14 H 2.821329 3.437919 3.794146 2.615914 3.845179 15 H 2.156403 3.455788 2.427706 2.495695 4.501311 16 H 2.169842 2.764451 2.495695 3.060313 3.988794 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042139 1.824469 0.000000 9 C 3.845179 4.922502 4.744716 0.000000 10 C 3.437919 4.527757 3.955672 1.315660 0.000000 11 H 4.679639 5.364024 5.164937 1.073284 2.091101 12 H 3.742633 5.164937 5.295538 1.074592 2.092448 13 C 2.821329 4.481434 3.937409 2.506171 1.508290 14 H 4.063259 4.679639 3.742633 2.072341 1.076828 15 H 3.794146 5.441378 4.676598 3.170814 2.130687 16 H 2.615914 4.695202 4.548659 2.634098 2.137882 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 C 3.486462 2.766452 0.000000 14 H 2.415557 3.042139 2.196298 0.000000 15 H 4.079338 3.466728 1.086957 2.558380 0.000000 16 H 3.705076 2.446098 1.084947 3.073244 1.751089 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 -0.128362 0.764712 1.074571 2 6 0 0.510307 1.445840 -0.109956 3 1 0 0.280402 1.181022 1.991672 4 1 0 -1.196745 0.953509 1.079212 5 6 0 -0.128362 2.191260 -0.985977 6 1 0 1.570442 1.288886 -0.215015 7 1 0 0.378069 2.655231 -1.810717 8 1 0 -1.186207 2.367191 -0.916981 9 6 0 0.128362 -2.191260 -0.985977 10 6 0 -0.510307 -1.445840 -0.109956 11 1 0 -0.378069 -2.655231 -1.810717 12 1 0 1.186207 -2.367191 -0.916981 13 6 0 0.128362 -0.764712 1.074571 14 1 0 -1.570442 -1.288886 -0.215015 15 1 0 -0.280402 -1.181022 1.991672 16 1 0 1.196745 -0.953509 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446582 2.1866101 1.7839108 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 218.7382878289 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\f) IRC chair from c\CHAIR TS_44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 -0.000009265 0.000004946 0.000002036 2 6 0.000014628 -0.000007107 -0.000002988 3 1 0.000004071 -0.000001323 0.000000555 4 1 0.000001417 -0.000001255 0.000002360 5 6 0.000005293 0.000006973 0.000000128 6 1 -0.000003532 0.000002596 -0.000001130 7 1 -0.000002850 -0.000003112 -0.000000021 8 1 -0.000002302 -0.000001718 0.000001497 9 6 -0.000005293 0.000006973 -0.000000128 10 6 -0.000014628 -0.000007107 0.000002988 11 1 0.000002850 -0.000003112 0.000000021 12 1 0.000002302 -0.000001718 -0.000001497 13 6 0.000009265 0.000004946 -0.000002036 14 1 0.000003532 0.000002596 0.000001130 15 1 -0.000004071 -0.000001323 -0.000000555 16 1 -0.000001417 -0.000001255 -0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014628 RMS 0.000004748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010274 RMS 0.000003236 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= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20602 0.21963 Eigenvalues --- 0.22000 0.22801 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37725 Eigenvalues --- 0.62983 0.65009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61046679D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84587 0.15565 -0.00228 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009066 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R2 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R3 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A2 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A3 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A4 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A5 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A6 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A7 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A8 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A14 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A15 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D2 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D3 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D4 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D5 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D6 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D7 -1.11997 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D8 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D9 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D10 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D11 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D12 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D15 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D16 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D17 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D18 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D19 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D20 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D21 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D22 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D23 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D24 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D25 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D26 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D27 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D28 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D29 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.411150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0746 -DE/DX = 0.0 ! ! R12 R(10,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9836 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.0405 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4615 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.389 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.5498 -DE/DX = 0.0 ! ! A7 A(1,2,5) 124.9751 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.3201 -DE/DX = 0.0 ! ! A9 A(5,2,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(2,5,7) 121.8382 -DE/DX = 0.0 ! ! A11 A(2,5,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 121.8382 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8623 -DE/DX = 0.0 ! ! A15 A(11,9,12) 116.2993 -DE/DX = 0.0 ! ! A16 A(9,10,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,10,14) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,10,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,13,10) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.389 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(10,13,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(10,13,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -115.9105 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 64.0448 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 1.8382 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -178.2065 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 123.9356 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -56.1091 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -64.1694 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 175.1506 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 58.1754 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) 175.1506 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 54.4705 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -62.5047 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) 58.1754 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -62.5047 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -179.4799 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 179.8392 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -0.3267 -DE/DX = 0.0 ! ! D18 D(6,2,5,7) -0.1143 -DE/DX = 0.0 ! ! D19 D(6,2,5,8) 179.7198 -DE/DX = 0.0 ! ! D20 D(11,9,10,13) 179.8392 -DE/DX = 0.0 ! ! D21 D(11,9,10,14) -0.1143 -DE/DX = 0.0 ! ! D22 D(12,9,10,13) -0.3267 -DE/DX = 0.0 ! ! D23 D(12,9,10,14) 179.7198 -DE/DX = 0.0 ! ! D24 D(9,10,13,1) 123.9356 -DE/DX = 0.0 ! ! D25 D(9,10,13,15) -115.9105 -DE/DX = 0.0 ! ! D26 D(9,10,13,16) 1.8382 -DE/DX = 0.0 ! ! D27 D(14,10,13,1) -56.1091 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) 64.0448 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) -178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731707 1.074170 -0.256646 2 6 0 1.511600 -0.110357 0.256774 3 1 0 1.211516 1.991272 0.075296 4 1 0 0.735906 1.078811 -1.341574 5 6 0 2.137440 -0.986377 -0.499449 6 1 0 1.537375 -0.215416 1.328155 7 1 0 2.680837 -1.811118 -0.079378 8 1 0 2.130755 -0.917382 -1.571803 9 6 0 -2.137440 -0.986377 0.499449 10 6 0 -1.511600 -0.110357 -0.256774 11 1 0 -2.680837 -1.811118 0.079378 12 1 0 -2.130755 -0.917382 1.571803 13 6 0 -0.731707 1.074171 0.256646 14 1 0 -1.537375 -0.215416 -1.328155 15 1 0 -1.211515 1.991272 -0.075296 16 1 0 -0.735905 1.078811 1.341574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508290 0.000000 3 H 1.086957 2.130687 0.000000 4 H 1.084947 2.137882 1.751089 0.000000 5 C 2.506171 1.315660 3.170814 2.634098 0.000000 6 H 2.196298 1.076828 2.558380 3.073244 2.072341 7 H 3.486462 2.091101 4.079338 3.705076 1.073284 8 H 2.766452 2.092448 3.466728 2.446098 1.074592 9 C 3.612414 3.760557 4.501311 3.988794 4.390033 10 C 2.536834 3.066507 3.455788 2.764451 3.760557 11 H 4.481434 4.527757 5.441378 4.695202 4.922502 12 H 3.937409 3.955672 4.676598 4.548659 4.744716 13 C 1.550822 2.536834 2.156403 2.169842 3.612414 14 H 2.821329 3.437919 3.794146 2.615914 3.845179 15 H 2.156403 3.455788 2.427706 2.495695 4.501311 16 H 2.169842 2.764451 2.495695 3.060313 3.988794 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042139 1.824469 0.000000 9 C 3.845179 4.922502 4.744716 0.000000 10 C 3.437919 4.527757 3.955672 1.315660 0.000000 11 H 4.679639 5.364024 5.164937 1.073284 2.091101 12 H 3.742633 5.164937 5.295538 1.074592 2.092448 13 C 2.821329 4.481434 3.937409 2.506171 1.508290 14 H 4.063259 4.679639 3.742633 2.072341 1.076828 15 H 3.794146 5.441378 4.676598 3.170814 2.130687 16 H 2.615914 4.695202 4.548659 2.634098 2.137882 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 C 3.486462 2.766452 0.000000 14 H 2.415557 3.042139 2.196298 0.000000 15 H 4.079338 3.466728 1.086957 2.558380 0.000000 16 H 3.705076 2.446098 1.084947 3.073244 1.751089 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 -0.128362 0.764712 1.074571 2 6 0 0.510307 1.445840 -0.109956 3 1 0 0.280402 1.181022 1.991672 4 1 0 -1.196745 0.953509 1.079212 5 6 0 -0.128362 2.191260 -0.985977 6 1 0 1.570442 1.288886 -0.215015 7 1 0 0.378069 2.655231 -1.810717 8 1 0 -1.186207 2.367191 -0.916981 9 6 0 0.128362 -2.191260 -0.985977 10 6 0 -0.510307 -1.445840 -0.109956 11 1 0 -0.378069 -2.655231 -1.810717 12 1 0 1.186207 -2.367191 -0.916981 13 6 0 0.128362 -0.764712 1.074571 14 1 0 -1.570442 -1.288886 -0.215015 15 1 0 -0.280402 -1.181022 1.991672 16 1 0 1.196745 -0.953509 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446582 2.1866101 1.7839108 ********************************************************************** 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 -- 1.72967 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 5.458653 0.267077 0.387702 0.391223 -0.078349 -0.041260 2 C 0.267077 5.266748 -0.048813 -0.050528 0.549010 0.398152 3 H 0.387702 -0.048813 0.503809 -0.023223 0.000533 -0.000154 4 H 0.391223 -0.050528 -0.023223 0.501007 0.001954 0.002267 5 C -0.078349 0.549010 0.000533 0.001954 5.187656 -0.040205 6 H -0.041260 0.398152 -0.000154 0.002267 -0.040205 0.461019 7 H 0.002631 -0.051146 -0.000064 0.000056 0.396374 -0.002165 8 H -0.001964 -0.055068 0.000080 0.002358 0.399978 0.002328 9 C 0.000848 0.000696 -0.000049 0.000080 -0.000064 0.000060 10 C -0.090307 0.001762 0.003923 -0.001258 0.000696 0.000186 11 H -0.000071 0.000006 0.000001 0.000001 0.000004 0.000001 12 H 0.000001 0.000027 0.000000 0.000004 0.000000 0.000028 13 C 0.248416 -0.090307 -0.045026 -0.041200 0.000848 -0.000404 14 H -0.000404 0.000186 -0.000024 0.001946 0.000060 0.000019 15 H -0.045026 0.003923 -0.001409 -0.001294 -0.000049 -0.000024 16 H -0.041200 -0.001258 -0.001294 0.002908 0.000080 0.001946 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.000848 -0.090307 -0.000071 0.000001 2 C -0.051146 -0.055068 0.000696 0.001762 0.000006 0.000027 3 H -0.000064 0.000080 -0.000049 0.003923 0.000001 0.000000 4 H 0.000056 0.002358 0.000080 -0.001258 0.000001 0.000004 5 C 0.396374 0.399978 -0.000064 0.000696 0.000004 0.000000 6 H -0.002165 0.002328 0.000060 0.000186 0.000001 0.000028 7 H 0.467188 -0.021818 0.000004 0.000006 0.000000 0.000000 8 H -0.021818 0.472004 0.000000 0.000027 0.000000 0.000000 9 C 0.000004 0.000000 5.187656 0.549010 0.396374 0.399978 10 C 0.000006 0.000027 0.549010 5.266748 -0.051146 -0.055068 11 H 0.000000 0.000000 0.396374 -0.051146 0.467188 -0.021818 12 H 0.000000 0.000000 0.399978 -0.055068 -0.021818 0.472004 13 C -0.000071 0.000001 -0.078349 0.267077 0.002631 -0.001964 14 H 0.000001 0.000028 -0.040205 0.398152 -0.002165 0.002328 15 H 0.000001 0.000000 0.000533 -0.048813 -0.000064 0.000080 16 H 0.000001 0.000004 0.001954 -0.050528 0.000056 0.002358 13 14 15 16 1 C 0.248416 -0.000404 -0.045026 -0.041200 2 C -0.090307 0.000186 0.003923 -0.001258 3 H -0.045026 -0.000024 -0.001409 -0.001294 4 H -0.041200 0.001946 -0.001294 0.002908 5 C 0.000848 0.000060 -0.000049 0.000080 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.000071 0.000001 0.000001 0.000001 8 H 0.000001 0.000028 0.000000 0.000004 9 C -0.078349 -0.040205 0.000533 0.001954 10 C 0.267077 0.398152 -0.048813 -0.050528 11 H 0.002631 -0.002165 -0.000064 0.000056 12 H -0.001964 0.002328 0.000080 0.002358 13 C 5.458653 -0.041260 0.387702 0.391223 14 H -0.041260 0.461019 -0.000154 0.002267 15 H 0.387702 -0.000154 0.503809 -0.023223 16 H 0.391223 0.002267 -0.023223 0.501007 Mulliken charges: 1 1 C -0.457970 2 C -0.190465 3 H 0.224008 4 H 0.213698 5 C -0.418525 6 H 0.218208 7 H 0.209003 8 H 0.202042 9 C -0.418525 10 C -0.190465 11 H 0.209003 12 H 0.202042 13 C -0.457970 14 H 0.218208 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 2 C 0.027743 5 C -0.007480 9 C -0.007480 10 C 0.027743 13 C -0.020263 Electronic spatial extent (au): = 735.8181 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= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= -0.7724 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= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= -0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6061 ZZZZ= -250.2974 XXXY= -11.0234 XXXZ= 0.0000 YYYX= -18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6524 N-N= 2.187382878289D+02 E-N=-9.757276557046D+02 KE= 2.312793206015D+02 Symmetry A KE= 1.166988399432D+02 Symmetry B KE= 1.145804806583D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|IR511|29-Nov-2013| 0||# opt rhf/3-21g geom=connectivity||Title Card Required||0,1|C,0.731 706892,1.0741704818,-0.25664563|C,1.5115997085,-0.1103567724,0.2567743 868|H,1.2115155596,1.9912717833,0.0752961757|H,0.7359055567,1.07881091 62,-1.341574278|C,2.1374395701,-0.9863772434,-0.4994491513|H,1.5373751 553,-0.2154157974,1.3281548679|H,2.6808370055,-1.811117648,-0.07937774 91|H,2.1307548444,-0.9173820973,-1.5718031363|C,-2.1374396202,-0.98637 7121,0.4994491668|C,-1.5115997123,-0.1103566973,-0.2567743877|H,-2.680 8370991,-1.8111175048,0.07937778|H,-2.1307548908,-0.9173819552,1.57180 31505|C,-0.7317068332,1.0741705253,0.2566456069|H,-1.5373751647,-0.215 415741,-1.3281548669|H,-1.2115154523,1.9912718459,-0.0752962159|H,-0.7 359054977,1.0788109803,1.3415742548||Version=EM64W-G09RevD.01|State=1- A|HF=-231.691667|RMSD=4.749e-009|RMSF=4.748e-006|Dipole=0.,0.1497264,0 .|Quadrupole=-2.2073326,0.3270817,1.8802509,0.,0.1181399,0.|PG=C02 [X( C6H10)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 16:56:15 2013.