Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchaird.ch k Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44049 0.00004 -0.30481 C 1.07019 1.20805 0.2536 H 1.80416 0.00009 -1.31747 H 1.35815 2.1292 -0.2182 H 0.89509 1.27514 1.30999 C 1.07036 -1.20788 0.25362 H 0.89489 -1.27491 1.30995 H 1.35817 -2.12912 -0.21809 C -1.44024 -0.00014 0.30493 C -1.07052 1.20792 -0.2537 H -1.80281 -0.00017 1.318 H -1.35813 2.12902 0.21838 H -0.89601 1.27501 -1.3102 C -1.07034 -1.20799 -0.25372 H -0.89539 -1.275 -1.31015 H -1.35767 -2.12925 0.21824 Add virtual bond connecting atoms C10 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 2 10 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(2,4) 1.0743 estimate D2E/DX2 ! ! R5 R(2,5) 1.0729 estimate D2E/DX2 ! ! R6 R(2,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.3814 estimate D2E/DX2 ! ! R11 R(9,11) 1.076 estimate D2E/DX2 ! ! R12 R(9,14) 1.3812 estimate D2E/DX2 ! ! R13 R(10,12) 1.0742 estimate D2E/DX2 ! ! R14 R(10,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0995 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.971 estimate D2E/DX2 ! ! A3 A(3,1,6) 118.1059 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0309 estimate D2E/DX2 ! ! A5 A(1,2,5) 119.7648 estimate D2E/DX2 ! ! A6 A(1,2,10) 99.6469 estimate D2E/DX2 ! ! A7 A(4,2,5) 114.996 estimate D2E/DX2 ! ! A8 A(4,2,10) 99.1845 estimate D2E/DX2 ! ! A9 A(5,2,10) 93.9129 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7687 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0414 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.6455 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9965 estimate D2E/DX2 ! ! A14 A(7,6,14) 93.8932 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.1713 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0972 estimate D2E/DX2 ! ! A17 A(10,9,14) 121.9726 estimate D2E/DX2 ! ! A18 A(11,9,14) 118.1005 estimate D2E/DX2 ! ! A19 A(2,10,9) 99.6273 estimate D2E/DX2 ! ! A20 A(2,10,12) 99.1567 estimate D2E/DX2 ! ! A21 A(2,10,13) 93.9446 estimate D2E/DX2 ! ! A22 A(9,10,12) 120.0326 estimate D2E/DX2 ! ! A23 A(9,10,13) 119.7648 estimate D2E/DX2 ! ! A24 A(12,10,13) 115.002 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.629 estimate D2E/DX2 ! ! A26 A(6,14,15) 93.922 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.1485 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7704 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0401 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0015 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -14.4043 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -167.6374 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 92.1705 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -178.729 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 28.0379 estimate D2E/DX2 ! ! D6 D(6,1,2,10) -72.1541 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -28.0143 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 178.7164 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 72.1547 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 167.662 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 14.3927 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -92.169 estimate D2E/DX2 ! ! D13 D(1,2,10,9) 54.9943 estimate D2E/DX2 ! ! D14 D(1,2,10,12) 177.7826 estimate D2E/DX2 ! ! D15 D(1,2,10,13) -66.0984 estimate D2E/DX2 ! ! D16 D(4,2,10,9) 177.7952 estimate D2E/DX2 ! ! D17 D(4,2,10,12) -59.4165 estimate D2E/DX2 ! ! D18 D(4,2,10,13) 56.7024 estimate D2E/DX2 ! ! D19 D(5,2,10,9) -66.0945 estimate D2E/DX2 ! ! D20 D(5,2,10,12) 56.6938 estimate D2E/DX2 ! ! D21 D(5,2,10,13) 172.8128 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -55.002 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 66.0914 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -177.7962 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 66.0858 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -172.8209 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.7085 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -177.8096 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.7162 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 59.3962 estimate D2E/DX2 ! ! D31 D(11,9,10,2) 92.1095 estimate D2E/DX2 ! ! D32 D(11,9,10,12) -14.4196 estimate D2E/DX2 ! ! D33 D(11,9,10,13) -167.6729 estimate D2E/DX2 ! ! D34 D(14,9,10,2) -72.1887 estimate D2E/DX2 ! ! D35 D(14,9,10,12) -178.7178 estimate D2E/DX2 ! ! D36 D(14,9,10,13) 28.0289 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 72.1909 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -28.0026 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 178.7139 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -92.1068 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 167.6997 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 14.4162 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440485 0.000036 -0.304805 2 6 0 1.070186 1.208049 0.253596 3 1 0 1.804160 0.000087 -1.317465 4 1 0 1.358151 2.129203 -0.218204 5 1 0 0.895085 1.275138 1.309992 6 6 0 1.070363 -1.207877 0.253618 7 1 0 0.894885 -1.274905 1.309953 8 1 0 1.358171 -2.129121 -0.218091 9 6 0 -1.440244 -0.000136 0.304934 10 6 0 -1.070521 1.207918 -0.253698 11 1 0 -1.802814 -0.000165 1.318002 12 1 0 -1.358132 2.129025 0.218376 13 1 0 -0.896012 1.275011 -1.310199 14 6 0 -1.070341 -1.207994 -0.253720 15 1 0 -0.895387 -1.275001 -1.310148 16 1 0 -1.357673 -2.129249 0.218235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 H 1.075983 2.113320 0.000000 4 H 2.132517 1.074264 2.437300 0.000000 5 H 2.128595 1.072909 3.058709 1.810867 0.000000 6 C 1.381260 2.415926 2.113276 3.382535 2.704073 7 H 2.128520 2.704012 3.058711 3.760031 2.550043 8 H 2.132511 3.382621 2.437428 4.258324 3.760115 9 C 2.944551 2.786504 3.627442 3.555105 2.844332 10 C 2.786888 2.199994 3.294578 2.597782 2.512619 11 H 3.626636 3.293459 4.467208 4.109238 2.984145 12 H 3.555077 2.597338 4.109900 2.751144 2.645323 13 H 2.845276 2.513140 2.986036 2.646384 3.173867 14 C 2.786789 3.267490 3.294506 4.127435 3.531861 15 H 2.844773 3.531899 2.985541 4.226036 4.071134 16 H 3.554872 4.127143 4.109700 5.069575 4.225719 6 7 8 9 10 6 C 0.000000 7 H 1.072907 0.000000 8 H 1.074259 1.810866 0.000000 9 C 2.786471 2.843928 3.554892 0.000000 10 C 3.267540 3.531605 4.127426 1.381361 0.000000 11 H 3.293422 2.983724 4.108998 1.075994 2.113281 12 H 4.127196 4.225443 5.069577 2.132501 1.074250 13 H 3.532264 4.071189 4.226364 2.128578 1.072916 14 C 2.200001 2.512302 2.597579 1.381247 2.415912 15 H 2.512776 3.173327 2.645871 2.128530 2.704005 16 H 2.597217 2.644952 2.750671 2.132477 3.382582 11 12 13 14 15 11 H 0.000000 12 H 2.437287 0.000000 13 H 3.058726 1.810921 0.000000 14 C 2.113215 3.382513 2.704044 0.000000 15 H 3.058726 3.760041 2.550012 1.072911 0.000000 16 H 2.437342 4.258274 3.760083 1.074249 1.810912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440485 0.000036 -0.304805 2 6 0 1.070186 1.208049 0.253596 3 1 0 1.804160 0.000087 -1.317465 4 1 0 1.358151 2.129203 -0.218204 5 1 0 0.895085 1.275138 1.309992 6 6 0 1.070363 -1.207877 0.253618 7 1 0 0.894885 -1.274905 1.309953 8 1 0 1.358171 -2.129121 -0.218091 9 6 0 -1.440244 -0.000136 0.304934 10 6 0 -1.070521 1.207918 -0.253698 11 1 0 -1.802814 -0.000165 1.318002 12 1 0 -1.358132 2.129025 0.218376 13 1 0 -0.896012 1.275011 -1.310199 14 6 0 -1.070341 -1.207994 -0.253720 15 1 0 -0.895387 -1.275001 -1.310148 16 1 0 -1.357673 -2.129249 0.218235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618373 3.6638804 2.3301342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7219750273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185385 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65313 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51244 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16894 0.28180 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32721 0.32984 0.37699 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58630 0.87533 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99650 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07223 1.08351 1.11643 1.13237 1.18320 Alpha virt. eigenvalues -- 1.24301 1.30015 1.30328 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40394 1.41091 1.43297 Alpha virt. eigenvalues -- 1.46201 1.51047 1.60781 1.64797 1.65631 Alpha virt. eigenvalues -- 1.75792 1.86356 1.97261 2.23376 2.26203 Alpha virt. eigenvalues -- 2.66237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272724 0.441245 0.405890 -0.046105 -0.051667 0.441354 2 C 0.441245 5.304078 -0.040894 0.389702 0.397100 -0.106021 3 H 0.405890 -0.040894 0.464201 -0.002140 0.002195 -0.040896 4 H -0.046105 0.389702 -0.002140 0.470974 -0.023628 0.003065 5 H -0.051667 0.397100 0.002195 -0.023628 0.469751 0.000589 6 C 0.441354 -0.106021 -0.040896 0.003065 0.000589 5.304191 7 H -0.051670 0.000587 0.002195 -0.000016 0.001813 0.397116 8 H -0.046100 0.003064 -0.002139 -0.000058 -0.000016 0.389709 9 C -0.038466 -0.036313 0.000025 0.000512 -0.003748 -0.036316 10 C -0.036266 0.096505 0.000132 -0.006574 -0.011863 -0.016858 11 H 0.000026 0.000133 0.000003 -0.000007 0.000266 0.000131 12 H 0.000512 -0.006589 -0.000007 -0.000047 -0.000246 0.000124 13 H -0.003732 -0.011832 0.000264 -0.000245 0.000523 0.000322 14 C -0.036276 -0.016859 0.000131 0.000124 0.000322 0.096302 15 H -0.003738 0.000323 0.000265 -0.000005 0.000002 -0.011842 16 H 0.000512 0.000124 -0.000007 0.000000 -0.000005 -0.006586 7 8 9 10 11 12 1 C -0.051670 -0.046100 -0.038466 -0.036266 0.000026 0.000512 2 C 0.000587 0.003064 -0.036313 0.096505 0.000133 -0.006589 3 H 0.002195 -0.002139 0.000025 0.000132 0.000003 -0.000007 4 H -0.000016 -0.000058 0.000512 -0.006574 -0.000007 -0.000047 5 H 0.001813 -0.000016 -0.003748 -0.011863 0.000266 -0.000246 6 C 0.397116 0.389709 -0.036316 -0.016858 0.000131 0.000124 7 H 0.469725 -0.023624 -0.003753 0.000322 0.000267 -0.000005 8 H -0.023624 0.470941 0.000513 0.000124 -0.000007 0.000000 9 C -0.003753 0.000513 5.272798 0.441244 0.405891 -0.046112 10 C 0.000322 0.000124 0.441244 5.304074 -0.040903 0.389704 11 H 0.000267 -0.000007 0.405891 -0.040903 0.464239 -0.002140 12 H -0.000005 0.000000 -0.046112 0.389704 -0.002140 0.470954 13 H 0.000002 -0.000005 -0.051663 0.397091 0.002195 -0.023618 14 C -0.011870 -0.006572 0.441359 -0.106032 -0.040910 0.003066 15 H 0.000524 -0.000246 -0.051662 0.000586 0.002196 -0.000016 16 H -0.000247 -0.000047 -0.046109 0.003065 -0.002139 -0.000058 13 14 15 16 1 C -0.003732 -0.036276 -0.003738 0.000512 2 C -0.011832 -0.016859 0.000323 0.000124 3 H 0.000264 0.000131 0.000265 -0.000007 4 H -0.000245 0.000124 -0.000005 0.000000 5 H 0.000523 0.000322 0.000002 -0.000005 6 C 0.000322 0.096302 -0.011842 -0.006586 7 H 0.000002 -0.011870 0.000524 -0.000247 8 H -0.000005 -0.006572 -0.000246 -0.000047 9 C -0.051663 0.441359 -0.051662 -0.046109 10 C 0.397091 -0.106032 0.000586 0.003065 11 H 0.002195 -0.040910 0.002196 -0.002139 12 H -0.023618 0.003066 -0.000016 -0.000058 13 H 0.469702 0.000586 0.001813 -0.000016 14 C 0.000586 5.304192 0.397104 0.389711 15 H 0.001813 0.397104 0.469681 -0.023616 16 H -0.000016 0.389711 -0.023616 0.470932 Mulliken charges: 1 1 C -0.248243 2 C -0.414352 3 H 0.210781 4 H 0.214447 5 H 0.218612 6 C -0.414383 7 H 0.218635 8 H 0.214463 9 C -0.248201 10 C -0.414351 11 H 0.210759 12 H 0.214478 13 H 0.218613 14 C -0.414378 15 H 0.218633 16 H 0.214487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037462 2 C 0.018707 6 C 0.018715 9 C -0.037442 10 C 0.018740 14 C 0.018742 Electronic spatial extent (au): = 594.6452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9770 YY= -35.6214 ZZ= -36.6084 XY= -0.0005 XZ= -1.9050 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2414 YY= 3.1142 ZZ= 2.1272 XY= -0.0005 XZ= -1.9050 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0107 YYY= -0.0041 ZZZ= 0.0003 XYY= 0.0004 XXY= 0.0040 XXZ= -0.0082 XZZ= -0.0033 YZZ= 0.0005 YYZ= 0.0013 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9087 YYYY= -307.7502 ZZZZ= -87.0902 XXXY= -0.0034 XXXZ= -13.5647 YYYX= -0.0011 YYYZ= -0.0002 ZZZX= -2.5942 ZZZY= -0.0003 XXYY= -116.4123 XXZZ= -78.7491 YYZZ= -68.7596 XXYZ= -0.0007 YYXZ= -4.1292 ZZXY= -0.0003 N-N= 2.277219750273D+02 E-N=-9.937167331616D+02 KE= 2.311158848545D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031479 0.000038783 0.000001490 2 6 -0.010977774 -0.000023146 -0.002628579 3 1 -0.000008373 -0.000004747 -0.000006441 4 1 -0.000010758 -0.000002493 -0.000001341 5 1 -0.000014429 -0.000001051 -0.000001530 6 6 -0.010950551 -0.000015853 -0.002583822 7 1 0.000003046 0.000001384 0.000000442 8 1 0.000001405 0.000006946 -0.000005594 9 6 0.000020605 0.000028579 0.000006873 10 6 0.011009118 -0.000021869 0.002630804 11 1 -0.000017687 -0.000001780 -0.000007994 12 1 -0.000006243 0.000004314 -0.000005324 13 1 0.000023559 0.000002905 0.000007355 14 6 0.010965799 -0.000012801 0.002591794 15 1 0.000003747 0.000000615 0.000002964 16 1 -0.000009984 0.000000214 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009118 RMS 0.003256745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011334833 RMS 0.001703661 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439855 0.000067 -0.304893 2 6 0 1.068989 1.208010 0.253307 3 1 0 1.803575 0.000167 -1.317537 4 1 0 1.356675 2.129206 -0.218581 5 1 0 0.893840 1.275118 1.309694 6 6 0 1.070250 -1.207916 0.253697 7 1 0 0.894726 -1.274925 1.310026 8 1 0 1.358379 -2.129118 -0.217898 9 6 0 -1.439614 -0.000105 0.305022 10 6 0 -1.069324 1.207879 -0.253409 11 1 0 -1.802229 -0.000086 1.318074 12 1 0 -1.356656 2.129028 0.218753 13 1 0 -0.894767 1.274991 -1.309901 14 6 0 -1.070228 -1.208033 -0.253799 15 1 0 -0.895228 -1.275021 -1.310221 16 1 0 -1.357882 -2.129246 0.218042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 H 1.075983 2.113304 0.000000 4 H 2.132510 1.074264 2.437259 0.000000 5 H 2.128562 1.072909 3.058670 1.810886 0.000000 6 C 1.381251 2.415926 2.113293 3.382524 2.704017 7 H 2.128552 2.704069 3.058750 3.760072 2.550043 8 H 2.132519 3.382632 2.437470 4.258324 3.760074 9 C 2.943355 2.784835 3.626427 3.553499 2.842634 10 C 2.785218 2.197531 3.293097 2.595289 2.510344 11 H 3.625622 3.291978 4.466349 4.107781 2.982449 12 H 3.553470 2.594845 4.108442 2.748349 2.642735 13 H 2.843577 2.510865 2.984340 2.643795 3.171970 14 C 2.786150 3.266599 3.293938 4.126531 3.531022 15 H 2.844142 3.531035 2.984911 4.225104 4.070372 16 H 3.554541 4.126526 4.109405 5.068912 4.225121 6 7 8 9 10 6 C 0.000000 7 H 1.072907 0.000000 8 H 1.074259 1.810848 0.000000 9 C 2.785832 2.843297 3.554562 0.000000 10 C 3.266650 3.530741 4.126809 1.381371 0.000000 11 H 3.292854 2.983093 4.108702 1.075994 2.113265 12 H 4.126292 4.224511 5.068914 2.132494 1.074250 13 H 3.531425 4.070427 4.225766 2.128545 1.072916 14 C 2.199818 2.512184 2.597657 1.381238 2.415912 15 H 2.512657 3.173267 2.646015 2.128562 2.704062 16 H 2.597295 2.645096 2.751021 2.132484 3.382593 11 12 13 14 15 11 H 0.000000 12 H 2.437246 0.000000 13 H 3.058686 1.810940 0.000000 14 C 2.113232 3.382502 2.703987 0.000000 15 H 3.058765 3.760083 2.550012 1.072911 0.000000 16 H 2.437384 4.258274 3.760042 1.074249 1.810894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439855 0.000078 -0.304893 2 6 0 1.068988 1.208020 0.253307 3 1 0 1.803575 0.000178 -1.317537 4 1 0 1.356674 2.129217 -0.218581 5 1 0 0.893840 1.275128 1.309694 6 6 0 1.070251 -1.207905 0.253697 7 1 0 0.894726 -1.274914 1.310026 8 1 0 1.358380 -2.129107 -0.217898 9 6 0 -1.439614 -0.000095 0.305022 10 6 0 -1.069324 1.207889 -0.253409 11 1 0 -1.802229 -0.000076 1.318074 12 1 0 -1.356657 2.129038 0.218753 13 1 0 -0.894768 1.275001 -1.309901 14 6 0 -1.070228 -1.208023 -0.253799 15 1 0 -0.895227 -1.275011 -1.310221 16 1 0 -1.357881 -2.129236 0.218042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619027 3.6673093 2.3315037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7613641920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchaird.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241865 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101170 -0.000238763 0.000007357 2 6 -0.011167428 0.000104982 -0.002566513 3 1 -0.000011075 -0.000012824 -0.000008038 4 1 0.000032111 -0.000001296 0.000018385 5 1 0.000068920 0.000011021 0.000016933 6 6 -0.010750523 0.000124322 -0.002625103 7 1 -0.000011634 0.000005439 -0.000005695 8 1 -0.000014600 0.000006952 -0.000018019 9 6 -0.000112123 -0.000249095 0.000000996 10 6 0.011198781 0.000106319 0.002568594 11 1 -0.000014968 -0.000009861 -0.000006396 12 1 -0.000049206 0.000005509 -0.000025046 13 1 -0.000059663 0.000014968 -0.000011037 14 6 0.010765766 0.000127409 0.002633176 15 1 0.000018415 0.000004697 0.000009083 16 1 0.000006056 0.000000221 0.000011323 ------------------------------------------------------------------- Cartesian Forces: Max 0.011198781 RMS 0.003255830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011257000 RMS 0.001685990 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439855 0.000005 -0.304893 2 6 0 1.070073 1.208088 0.253675 3 1 0 1.803575 0.000007 -1.317537 4 1 0 1.358359 2.129200 -0.218011 5 1 0 0.894926 1.275158 1.310065 6 6 0 1.069166 -1.207838 0.253329 7 1 0 0.893640 -1.274885 1.309655 8 1 0 1.356695 -2.129124 -0.218468 9 6 0 -1.439614 -0.000167 0.305022 10 6 0 -1.070408 1.207957 -0.253777 11 1 0 -1.802229 -0.000244 1.318074 12 1 0 -1.358340 2.129022 0.218183 13 1 0 -0.895853 1.275031 -1.310272 14 6 0 -1.069144 -1.207955 -0.253431 15 1 0 -0.894142 -1.274981 -1.309850 16 1 0 -1.356197 -2.129252 0.218612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381377 0.000000 3 H 1.075983 2.113337 0.000000 4 H 2.132525 1.074264 2.437342 0.000000 5 H 2.128627 1.072909 3.058749 1.810849 0.000000 6 C 1.381270 2.415926 2.113260 3.382546 2.704130 7 H 2.128488 2.703956 3.058671 3.759989 2.550043 8 H 2.132504 3.382611 2.437387 4.258324 3.760157 9 C 2.943355 2.785865 3.626427 3.554775 2.843702 10 C 2.786249 2.199811 3.294011 2.597861 2.512500 11 H 3.625622 3.292891 4.466349 4.108943 2.983515 12 H 3.554746 2.597416 4.109605 2.751495 2.645467 13 H 2.844645 2.513021 2.985406 2.646528 3.173807 14 C 2.785119 3.266599 3.293024 4.126818 3.530997 15 H 2.843074 3.531060 2.983845 4.225438 4.070372 16 H 3.553265 4.126239 4.108242 5.068912 4.224787 6 7 8 9 10 6 C 0.000000 7 H 1.072907 0.000000 8 H 1.074259 1.810885 0.000000 9 C 2.784801 2.842229 3.553286 0.000000 10 C 3.266650 3.530766 4.126522 1.381352 0.000000 11 H 3.291941 2.982028 4.107541 1.075994 2.113298 12 H 4.126579 4.224844 5.068914 2.132508 1.074250 13 H 3.531400 4.070426 4.225432 2.128610 1.072916 14 C 2.197538 2.510028 2.595085 1.381256 2.415912 15 H 2.510501 3.171430 2.643282 2.128498 2.703949 16 H 2.594724 2.642363 2.747875 2.132470 3.382571 11 12 13 14 15 11 H 0.000000 12 H 2.437329 0.000000 13 H 3.058766 1.810903 0.000000 14 C 2.113198 3.382524 2.704101 0.000000 15 H 3.058686 3.760000 2.550012 1.072911 0.000000 16 H 2.437301 4.258274 3.760125 1.074249 1.810930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439855 -0.000005 -0.304893 2 6 0 1.070072 1.208078 0.253675 3 1 0 1.803575 -0.000002 -1.317537 4 1 0 1.358358 2.129190 -0.218011 5 1 0 0.894925 1.275148 1.310065 6 6 0 1.069167 -1.207848 0.253329 7 1 0 0.893641 -1.274895 1.309655 8 1 0 1.356696 -2.129133 -0.218468 9 6 0 -1.439614 -0.000178 0.305022 10 6 0 -1.070409 1.207946 -0.253777 11 1 0 -1.802229 -0.000256 1.318074 12 1 0 -1.358342 2.129011 0.218183 13 1 0 -0.895853 1.275020 -1.310272 14 6 0 -1.069143 -1.207966 -0.253431 15 1 0 -0.894141 -1.274992 -1.309850 16 1 0 -1.356195 -2.129263 0.218612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619027 3.6673094 2.3315037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7613664269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchaird.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241522 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101223 0.000316301 0.000007379 2 6 -0.010777806 -0.000163299 -0.002669868 3 1 -0.000011095 0.000003329 -0.000008039 4 1 -0.000026758 -0.000002499 -0.000013774 5 1 -0.000029109 -0.000005116 -0.000007658 6 6 -0.011139979 -0.000143935 -0.002521680 7 1 0.000086436 -0.000010686 0.000018933 8 1 0.000044278 0.000005749 0.000014131 9 6 -0.000112232 0.000306185 0.000000968 10 6 0.010809175 -0.000162114 0.002672199 11 1 -0.000014945 0.000006300 -0.000006391 12 1 0.000009792 0.000004309 0.000007098 13 1 0.000038229 -0.000001184 0.000013465 14 6 0.011155251 -0.000140888 0.002529519 15 1 -0.000079520 -0.000011464 -0.000015463 16 1 -0.000052939 -0.000000988 -0.000020819 ------------------------------------------------------------------- Cartesian Forces: Max 0.011155251 RMS 0.003256080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011188297 RMS 0.001686120 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04994 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04672 0.06019 0.06104 Eigenvalues --- 0.06212 0.06347 0.06740 0.07182 0.07291 Eigenvalues --- 0.07919 0.07992 0.07997 0.08309 0.08369 Eigenvalues --- 0.08962 0.09374 0.11170 0.13943 0.15171 Eigenvalues --- 0.15473 0.16911 0.22055 0.36483 0.36484 Eigenvalues --- 0.36696 0.36697 0.36698 0.36699 0.36864 Eigenvalues --- 0.36865 0.36865 0.36866 0.44551 0.48155 Eigenvalues --- 0.48863 0.48881 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62191 0.60987 -0.11284 -0.11282 0.11104 A12 R10 R1 R12 R3 1 0.11103 -0.09016 -0.09016 0.08969 0.08969 RFO step: Lambda0=1.989250747D-07 Lambda=-6.93250508D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03286041 RMS(Int)= 0.00118799 Iteration 2 RMS(Cart)= 0.00157792 RMS(Int)= 0.00018758 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 -0.00003 0.00000 0.00193 0.00193 2.61237 R2 2.03331 0.00000 0.00000 0.00014 0.00014 2.03345 R3 2.61020 0.00001 0.00000 0.00336 0.00336 2.61357 R4 2.03007 0.00000 0.00000 0.00056 0.00056 2.03062 R5 2.02750 0.00000 0.00000 0.00014 0.00014 2.02764 R6 4.15739 -0.01133 0.00000 -0.20974 -0.20973 3.94765 R7 2.02750 0.00000 0.00000 0.00019 0.00019 2.02769 R8 2.03006 0.00000 0.00000 0.00058 0.00058 2.03063 R9 4.15740 -0.01127 0.00000 -0.20475 -0.20476 3.95264 R10 2.61039 -0.00002 0.00000 0.00194 0.00195 2.61234 R11 2.03333 0.00000 0.00000 0.00013 0.00013 2.03347 R12 2.61018 0.00001 0.00000 0.00337 0.00337 2.61354 R13 2.03004 0.00000 0.00000 0.00057 0.00057 2.03061 R14 2.02752 0.00000 0.00000 0.00013 0.00013 2.02765 R15 2.02751 0.00000 0.00000 0.00019 0.00019 2.02769 R16 2.03004 0.00000 0.00000 0.00058 0.00058 2.03062 A1 2.06123 0.00000 0.00000 0.00277 0.00270 2.06393 A2 2.12880 0.00001 0.00000 -0.01483 -0.01540 2.11340 A3 2.06134 -0.00001 0.00000 0.00289 0.00283 2.06416 A4 2.09493 0.00000 0.00000 -0.00751 -0.00775 2.08719 A5 2.09029 0.00000 0.00000 -0.00559 -0.00615 2.08414 A6 1.73917 0.00000 0.00000 0.01941 0.01963 1.75879 A7 2.00706 0.00000 0.00000 -0.00623 -0.00651 2.00055 A8 1.73110 -0.00001 0.00000 0.00771 0.00766 1.73875 A9 1.63909 0.00000 0.00000 0.01574 0.01575 1.65484 A10 2.09036 0.00000 0.00000 -0.00624 -0.00681 2.08355 A11 2.09512 0.00000 0.00000 -0.00733 -0.00758 2.08754 A12 1.73914 -0.00002 0.00000 0.01860 0.01881 1.75795 A13 2.00707 0.00000 0.00000 -0.00650 -0.00682 2.00024 A14 1.63875 0.00001 0.00000 0.01731 0.01733 1.65608 A15 1.73086 0.00000 0.00000 0.00868 0.00863 1.73949 A16 2.06118 0.00001 0.00000 0.00277 0.00270 2.06389 A17 2.12882 -0.00001 0.00000 -0.01486 -0.01542 2.11340 A18 2.06124 0.00000 0.00000 0.00292 0.00286 2.06410 A19 1.73882 0.00002 0.00000 0.01955 0.01977 1.75860 A20 1.73061 0.00000 0.00000 0.00787 0.00782 1.73843 A21 1.63964 -0.00003 0.00000 0.01554 0.01555 1.65519 A22 2.09496 0.00000 0.00000 -0.00750 -0.00774 2.08722 A23 2.09029 0.00000 0.00000 -0.00561 -0.00617 2.08412 A24 2.00716 0.00000 0.00000 -0.00626 -0.00654 2.00062 A25 1.73885 0.00000 0.00000 0.01871 0.01892 1.75778 A26 1.63925 -0.00001 0.00000 0.01713 0.01715 1.65640 A27 1.73047 0.00002 0.00000 0.00881 0.00876 1.73922 A28 2.09039 0.00000 0.00000 -0.00627 -0.00685 2.08354 A29 2.09509 0.00000 0.00000 -0.00729 -0.00754 2.08755 A30 2.00715 0.00000 0.00000 -0.00652 -0.00684 2.00031 D1 -0.25140 0.00001 0.00000 -0.02647 -0.02640 -0.27780 D2 -2.92583 -0.00001 0.00000 0.02188 0.02182 -2.90400 D3 1.60868 -0.00001 0.00000 -0.00710 -0.00711 1.60157 D4 -3.11941 0.00000 0.00000 0.01153 0.01152 -3.10789 D5 0.48935 -0.00001 0.00000 0.05988 0.05974 0.54909 D6 -1.25933 -0.00001 0.00000 0.03091 0.03080 -1.22852 D7 -0.48894 0.00000 0.00000 -0.06209 -0.06193 -0.55087 D8 3.11919 0.00000 0.00000 -0.01184 -0.01183 3.10736 D9 1.25934 0.00001 0.00000 -0.03192 -0.03183 1.22751 D10 2.92625 0.00000 0.00000 -0.02406 -0.02400 2.90226 D11 0.25120 0.00000 0.00000 0.02619 0.02611 0.27731 D12 -1.60865 0.00001 0.00000 0.00610 0.00611 -1.60254 D13 0.95983 0.00000 0.00000 0.00430 0.00417 0.96400 D14 3.10289 0.00000 0.00000 0.00465 0.00462 3.10751 D15 -1.15364 0.00000 0.00000 0.00279 0.00265 -1.15099 D16 3.10311 0.00000 0.00000 0.00457 0.00454 3.10765 D17 -1.03701 0.00000 0.00000 0.00493 0.00499 -1.03202 D18 0.98964 0.00000 0.00000 0.00306 0.00302 0.99266 D19 -1.15357 0.00000 0.00000 0.00275 0.00261 -1.15095 D20 0.98949 0.00000 0.00000 0.00311 0.00307 0.99256 D21 3.01615 0.00000 0.00000 0.00124 0.00109 3.01724 D22 -0.95997 0.00000 0.00000 -0.00245 -0.00232 -0.96229 D23 1.15351 0.00000 0.00000 -0.00139 -0.00126 1.15225 D24 -3.10313 0.00000 0.00000 -0.00307 -0.00302 -3.10615 D25 1.15341 0.00000 0.00000 -0.00134 -0.00120 1.15221 D26 -3.01629 0.00000 0.00000 -0.00027 -0.00014 -3.01644 D27 -0.98975 0.00000 0.00000 -0.00195 -0.00191 -0.99166 D28 -3.10336 0.00001 0.00000 -0.00297 -0.00293 -3.10629 D29 -0.98988 0.00000 0.00000 -0.00191 -0.00187 -0.99175 D30 1.03666 0.00000 0.00000 -0.00359 -0.00363 1.03303 D31 1.60761 0.00002 0.00000 -0.00679 -0.00680 1.60082 D32 -0.25167 0.00000 0.00000 -0.02645 -0.02637 -0.27804 D33 -2.92644 -0.00001 0.00000 0.02203 0.02198 -2.90447 D34 -1.25993 0.00001 0.00000 0.03113 0.03102 -1.22891 D35 -3.11921 -0.00001 0.00000 0.01146 0.01145 -3.10777 D36 0.48920 -0.00001 0.00000 0.05995 0.05980 0.54900 D37 1.25997 -0.00001 0.00000 -0.03216 -0.03206 1.22791 D38 -0.48874 0.00000 0.00000 -0.06216 -0.06201 -0.55075 D39 3.11915 0.00000 0.00000 -0.01184 -0.01183 3.10732 D40 -1.60757 -0.00002 0.00000 0.00578 0.00578 -1.60178 D41 2.92691 0.00000 0.00000 -0.02423 -0.02416 2.90275 D42 0.25161 0.00000 0.00000 0.02610 0.02602 0.27763 Item Value Threshold Converged? Maximum Force 0.011335 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.102874 0.001800 NO RMS Displacement 0.034336 0.001200 NO Predicted change in Energy=-3.485472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413376 0.000507 -0.309778 2 6 0 1.015828 1.203829 0.242509 3 1 0 1.782044 0.001092 -1.320711 4 1 0 1.311863 2.125359 -0.224206 5 1 0 0.855645 1.270270 1.301385 6 6 0 1.017395 -1.204148 0.242313 7 1 0 0.859059 -1.271034 1.301463 8 1 0 1.314170 -2.125265 -0.224759 9 6 0 -1.413226 0.000330 0.309888 10 6 0 -1.016083 1.203693 -0.242561 11 1 0 -1.781133 0.000850 1.321105 12 1 0 -1.311924 2.125194 0.224318 13 1 0 -0.856281 1.270116 -1.301499 14 6 0 -1.017323 -1.204263 -0.242365 15 1 0 -0.859317 -1.271092 -1.301572 16 1 0 -1.313734 -2.125420 0.224845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382407 0.000000 3 H 1.076058 2.115968 0.000000 4 H 2.128996 1.074560 2.436372 0.000000 5 H 2.125844 1.072982 3.056864 1.807412 0.000000 6 C 1.383040 2.407977 2.116679 3.374903 2.696394 7 H 2.126072 2.696462 3.057123 3.750758 2.541307 8 H 2.129783 3.374939 2.437500 4.250625 3.750869 9 C 2.893729 2.711689 3.587284 3.496730 2.782731 10 C 2.711908 2.089008 3.230816 2.503825 2.427255 11 H 3.586736 3.230096 4.435699 4.058097 2.926503 12 H 3.496686 2.503532 4.058517 2.661847 2.566967 13 H 2.783301 2.427581 2.927722 2.567655 3.115397 14 C 2.713727 3.188685 3.232980 4.063474 3.466192 15 H 2.786710 3.467793 2.931827 4.172604 4.021816 16 H 3.498931 4.063382 4.061359 5.016426 4.170834 6 7 8 9 10 6 C 0.000000 7 H 1.073007 0.000000 8 H 1.074564 1.807260 0.000000 9 C 2.713531 2.786192 3.498956 0.000000 10 C 3.188703 3.467627 4.063539 1.382391 0.000000 11 H 3.232271 2.930647 4.060906 1.076065 2.115936 12 H 4.063319 4.172262 5.016417 2.128998 1.074552 13 H 3.466410 4.021847 4.171192 2.125821 1.072986 14 C 2.091648 2.430776 2.506873 1.383028 2.407956 15 H 2.431072 3.119072 2.571611 2.126060 2.696412 16 H 2.506633 2.571013 2.666088 2.129775 3.374916 11 12 13 14 15 11 H 0.000000 12 H 2.436378 0.000000 13 H 3.056868 1.807453 0.000000 14 C 2.116635 3.374887 2.696340 0.000000 15 H 3.057125 3.750727 2.541210 1.073010 0.000000 16 H 2.437472 4.250614 3.750821 1.074559 1.807296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417756 0.000469 -0.289060 2 6 0 1.012201 1.203803 0.257348 3 1 0 1.801186 0.001043 -1.294486 4 1 0 1.315066 2.125325 -0.204982 5 1 0 0.836534 1.270250 1.313765 6 6 0 1.013697 -1.204173 0.257173 7 1 0 0.839869 -1.271055 1.313892 8 1 0 1.317251 -2.125299 -0.205503 9 6 0 -1.417616 0.000378 0.289155 10 6 0 -1.012390 1.203729 -0.257420 11 1 0 -1.800289 0.000909 1.294876 12 1 0 -1.315007 2.125239 0.205078 13 1 0 -0.837099 1.270148 -1.313905 14 6 0 -1.013706 -1.204226 -0.257244 15 1 0 -0.840211 -1.271061 -1.314023 16 1 0 -1.316954 -2.125375 0.205577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955723 3.9014611 2.4278448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5975149651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchaird.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.006575 0.000016 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618533943 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002926184 -0.000632964 -0.000765328 2 6 -0.006479972 0.001915426 -0.000843248 3 1 -0.000134117 -0.000031086 0.000088300 4 1 0.000505827 0.000441657 0.000268132 5 1 0.001059648 0.000284656 0.000467140 6 6 -0.006248266 -0.001297687 -0.001151036 7 1 0.000855888 -0.000277370 0.000423530 8 1 0.000468769 -0.000403141 0.000199587 9 6 -0.002932253 -0.000637248 0.000775011 10 6 0.006498834 0.001918133 0.000844489 11 1 0.000114775 -0.000029549 -0.000097748 12 1 -0.000518659 0.000443914 -0.000273623 13 1 -0.001051233 0.000288493 -0.000463358 14 6 0.006260242 -0.001297821 0.001153622 15 1 -0.000849392 -0.000280124 -0.000420868 16 1 -0.000476273 -0.000405289 -0.000204602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498834 RMS 0.002057338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696035 RMS 0.000824666 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04977 0.00816 0.01448 0.01858 0.02388 Eigenvalues --- 0.02438 0.03562 0.04608 0.06029 0.06150 Eigenvalues --- 0.06266 0.06327 0.06899 0.07165 0.07305 Eigenvalues --- 0.07842 0.08000 0.08008 0.08431 0.08451 Eigenvalues --- 0.09092 0.09407 0.11326 0.14187 0.14968 Eigenvalues --- 0.15309 0.16924 0.22067 0.36483 0.36484 Eigenvalues --- 0.36697 0.36697 0.36698 0.36702 0.36864 Eigenvalues --- 0.36865 0.36866 0.36867 0.44417 0.48008 Eigenvalues --- 0.48863 0.49005 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62192 0.61135 -0.11254 -0.11253 0.11054 A12 R10 R1 R12 R3 1 0.11054 -0.09036 -0.09035 0.08972 0.08971 RFO step: Lambda0=1.615572637D-09 Lambda=-1.60888974D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01986523 RMS(Int)= 0.00036860 Iteration 2 RMS(Cart)= 0.00026708 RMS(Int)= 0.00026376 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 0.00291 0.00000 0.01182 0.01182 2.62419 R2 2.03345 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R3 2.61357 0.00219 0.00000 0.01081 0.01081 2.62438 R4 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02764 0.00032 0.00000 0.00165 0.00165 2.02930 R6 3.94765 -0.00346 0.00000 -0.14516 -0.14516 3.80249 R7 2.02769 0.00031 0.00000 0.00166 0.00166 2.02935 R8 2.03063 0.00039 0.00000 0.00233 0.00233 2.03296 R9 3.95264 -0.00370 0.00000 -0.14674 -0.14674 3.80590 R10 2.61234 0.00291 0.00000 0.01185 0.01184 2.62418 R11 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03292 R12 2.61354 0.00219 0.00000 0.01082 0.01083 2.62437 R13 2.03061 0.00040 0.00000 0.00238 0.00238 2.03299 R14 2.02765 0.00032 0.00000 0.00165 0.00165 2.02930 R15 2.02769 0.00031 0.00000 0.00166 0.00166 2.02935 R16 2.03062 0.00039 0.00000 0.00233 0.00233 2.03295 A1 2.06393 -0.00009 0.00000 -0.00126 -0.00135 2.06258 A2 2.11340 0.00017 0.00000 -0.00838 -0.00905 2.10434 A3 2.06416 -0.00015 0.00000 -0.00191 -0.00199 2.06218 A4 2.08719 0.00010 0.00000 -0.00632 -0.00673 2.08046 A5 2.08414 -0.00026 0.00000 -0.00919 -0.01001 2.07413 A6 1.75879 -0.00005 0.00000 0.01931 0.01943 1.77823 A7 2.00055 -0.00027 0.00000 -0.01286 -0.01342 1.98712 A8 1.73875 0.00025 0.00000 0.01266 0.01263 1.75139 A9 1.65484 0.00068 0.00000 0.02519 0.02526 1.68010 A10 2.08355 -0.00019 0.00000 -0.00864 -0.00943 2.07412 A11 2.08754 0.00002 0.00000 -0.00695 -0.00734 2.08020 A12 1.75795 0.00009 0.00000 0.01958 0.01971 1.77766 A13 2.00024 -0.00022 0.00000 -0.01231 -0.01285 1.98739 A14 1.65608 0.00047 0.00000 0.02417 0.02423 1.68030 A15 1.73949 0.00021 0.00000 0.01234 0.01232 1.75181 A16 2.06389 -0.00008 0.00000 -0.00124 -0.00132 2.06257 A17 2.11340 0.00016 0.00000 -0.00841 -0.00908 2.10432 A18 2.06410 -0.00014 0.00000 -0.00186 -0.00193 2.06216 A19 1.75860 -0.00004 0.00000 0.01949 0.01961 1.77821 A20 1.73843 0.00026 0.00000 0.01292 0.01289 1.75131 A21 1.65519 0.00065 0.00000 0.02490 0.02497 1.68017 A22 2.08722 0.00010 0.00000 -0.00633 -0.00675 2.08048 A23 2.08412 -0.00026 0.00000 -0.00919 -0.01001 2.07411 A24 2.00062 -0.00027 0.00000 -0.01291 -0.01348 1.98714 A25 1.75778 0.00011 0.00000 0.01974 0.01986 1.77764 A26 1.65640 0.00045 0.00000 0.02390 0.02396 1.68036 A27 1.73922 0.00022 0.00000 0.01254 0.01252 1.75174 A28 2.08354 -0.00018 0.00000 -0.00865 -0.00945 2.07410 A29 2.08755 0.00002 0.00000 -0.00693 -0.00733 2.08022 A30 2.00031 -0.00022 0.00000 -0.01236 -0.01290 1.98741 D1 -0.27780 -0.00046 0.00000 -0.03325 -0.03311 -0.31091 D2 -2.90400 0.00054 0.00000 0.03136 0.03119 -2.87281 D3 1.60157 -0.00015 0.00000 -0.00764 -0.00761 1.59396 D4 -3.10789 -0.00022 0.00000 0.00899 0.00905 -3.09884 D5 0.54909 0.00078 0.00000 0.07360 0.07335 0.62244 D6 -1.22852 0.00009 0.00000 0.03460 0.03455 -1.19397 D7 -0.55087 -0.00069 0.00000 -0.07227 -0.07203 -0.62290 D8 3.10736 0.00019 0.00000 -0.00900 -0.00907 3.09829 D9 1.22751 -0.00014 0.00000 -0.03417 -0.03412 1.19339 D10 2.90226 -0.00046 0.00000 -0.03014 -0.02999 2.87227 D11 0.27731 0.00042 0.00000 0.03312 0.03298 0.31028 D12 -1.60254 0.00010 0.00000 0.00796 0.00792 -1.59462 D13 0.96400 -0.00024 0.00000 -0.00560 -0.00570 0.95830 D14 3.10751 -0.00006 0.00000 -0.00172 -0.00176 3.10575 D15 -1.15099 -0.00014 0.00000 -0.00702 -0.00715 -1.15814 D16 3.10765 -0.00007 0.00000 -0.00184 -0.00188 3.10577 D17 -1.03202 0.00012 0.00000 0.00204 0.00206 -1.02996 D18 0.99266 0.00004 0.00000 -0.00326 -0.00333 0.98933 D19 -1.15095 -0.00014 0.00000 -0.00706 -0.00719 -1.15814 D20 0.99256 0.00004 0.00000 -0.00318 -0.00325 0.98931 D21 3.01724 -0.00004 0.00000 -0.00847 -0.00864 3.00861 D22 -0.96229 0.00015 0.00000 0.00461 0.00471 -0.95758 D23 1.15225 0.00011 0.00000 0.00638 0.00651 1.15876 D24 -3.10615 0.00002 0.00000 0.00141 0.00144 -3.10471 D25 1.15221 0.00011 0.00000 0.00642 0.00656 1.15877 D26 -3.01644 0.00006 0.00000 0.00819 0.00836 -3.00808 D27 -0.99166 -0.00002 0.00000 0.00322 0.00329 -0.98837 D28 -3.10629 0.00003 0.00000 0.00153 0.00157 -3.10472 D29 -0.99175 -0.00002 0.00000 0.00330 0.00336 -0.98839 D30 1.03303 -0.00010 0.00000 -0.00167 -0.00170 1.03133 D31 1.60082 -0.00013 0.00000 -0.00711 -0.00708 1.59374 D32 -0.27804 -0.00047 0.00000 -0.03314 -0.03300 -0.31104 D33 -2.90447 0.00054 0.00000 0.03165 0.03148 -2.87299 D34 -1.22891 0.00011 0.00000 0.03491 0.03486 -1.19404 D35 -3.10777 -0.00022 0.00000 0.00887 0.00894 -3.09882 D36 0.54900 0.00078 0.00000 0.07367 0.07342 0.62242 D37 1.22791 -0.00015 0.00000 -0.03449 -0.03444 1.19346 D38 -0.55075 -0.00069 0.00000 -0.07237 -0.07213 -0.62287 D39 3.10732 0.00019 0.00000 -0.00897 -0.00904 3.09828 D40 -1.60178 0.00008 0.00000 0.00742 0.00738 -1.59440 D41 2.90275 -0.00046 0.00000 -0.03046 -0.03030 2.87245 D42 0.27763 0.00042 0.00000 0.03294 0.03279 0.31042 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.071850 0.001800 NO RMS Displacement 0.019837 0.001200 NO Predicted change in Energy=-8.682898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402447 0.000246 -0.308411 2 6 0 0.978377 1.206089 0.234257 3 1 0 1.773829 0.000227 -1.318042 4 1 0 1.287589 2.127167 -0.227679 5 1 0 0.844324 1.277022 1.297350 6 6 0 0.979464 -1.206106 0.234224 7 1 0 0.845893 -1.277341 1.297387 8 1 0 1.289248 -2.126697 -0.228251 9 6 0 -1.402403 0.000067 0.308479 10 6 0 -0.978519 1.205955 -0.234226 11 1 0 -1.773576 -0.000002 1.318190 12 1 0 -1.287782 2.127005 0.227725 13 1 0 -0.844541 1.276873 -1.297330 14 6 0 -0.979301 -1.206222 -0.234200 15 1 0 -0.845781 -1.277398 -1.297375 16 1 0 -1.288906 -2.126867 0.228278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388662 0.000000 3 H 1.075769 2.120491 0.000000 4 H 2.131549 1.075817 2.439096 0.000000 5 H 2.126059 1.073857 3.055235 1.801373 0.000000 6 C 1.388760 2.412196 2.120327 3.379201 2.704520 7 H 2.126163 2.704667 3.055113 3.756540 2.554364 8 H 2.131461 3.379056 2.438497 4.253864 3.756424 9 C 2.871887 2.669852 3.568476 3.471034 2.766995 10 C 2.669876 2.012192 3.194348 2.446205 2.381918 11 H 3.568326 3.194183 4.419706 4.035503 2.912838 12 H 3.471005 2.446141 4.035597 2.615326 2.532281 13 H 2.767073 2.381974 2.913094 2.532416 3.095906 14 C 2.670916 3.141846 3.195302 4.031167 3.440604 15 H 2.768565 3.441098 2.914638 4.157713 4.014239 16 H 3.472179 4.031030 4.036828 4.994299 4.156928 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.075796 1.801539 0.000000 9 C 2.670890 2.768491 3.472202 0.000000 10 C 3.141844 3.441087 4.031051 1.388659 0.000000 11 H 3.195136 2.914386 4.036731 1.075772 2.120482 12 H 4.031138 4.157682 4.994295 2.131555 1.075814 13 H 3.440616 4.014242 4.156955 2.126045 1.073857 14 C 2.013996 2.383726 2.448188 1.388757 2.412177 15 H 2.383778 3.097507 2.534301 2.126149 2.704616 16 H 2.448129 2.534177 2.618262 2.131469 3.379047 11 12 13 14 15 11 H 0.000000 12 H 2.439112 0.000000 13 H 3.055235 1.801383 0.000000 14 C 2.120319 3.379191 2.704471 0.000000 15 H 3.055114 3.756495 2.554272 1.073887 0.000000 16 H 2.438518 4.253873 3.756380 1.075793 1.801548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409228 0.000136 -0.275720 2 6 0 0.972738 1.206012 0.256935 3 1 0 1.804000 0.000087 -1.276437 4 1 0 1.292684 2.127065 -0.197683 5 1 0 0.813993 1.276958 1.316621 6 6 0 0.973644 -1.206183 0.256927 7 1 0 0.815368 -1.277406 1.316695 8 1 0 1.294034 -2.126798 -0.198215 9 6 0 -1.409214 0.000170 0.275745 10 6 0 -0.972728 1.206025 -0.256951 11 1 0 -1.803779 0.000131 1.276547 12 1 0 -1.292586 2.127099 0.197679 13 1 0 -0.814046 1.276931 -1.316651 14 6 0 -0.973693 -1.206152 -0.256943 15 1 0 -0.815478 -1.277341 -1.316723 16 1 0 -1.294043 -2.126773 0.198208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925981 4.0584172 2.4803073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0628799436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchaird.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.004326 0.000023 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284428 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001558525 -0.000309793 -0.000787849 2 6 -0.000463795 0.000191521 0.000617241 3 1 -0.000041287 0.000026981 -0.000139693 4 1 0.000554690 -0.000116518 -0.000008353 5 1 0.000493307 0.000177890 0.000374573 6 6 -0.000186574 0.000131160 0.000510482 7 1 0.000386851 -0.000188728 0.000323637 8 1 0.000494431 0.000087337 -0.000009817 9 6 -0.001553116 -0.000310518 0.000794785 10 6 0.000466583 0.000193228 -0.000618693 11 1 0.000034503 0.000026886 0.000135638 12 1 -0.000557677 -0.000115698 0.000007653 13 1 -0.000492479 0.000180053 -0.000373962 14 6 0.000189502 0.000130750 -0.000512129 15 1 -0.000386319 -0.000190990 -0.000323012 16 1 -0.000497145 0.000086440 0.000009498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558525 RMS 0.000474112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471605 RMS 0.000328350 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04945 0.00832 0.01441 0.01971 0.02401 Eigenvalues --- 0.02482 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09591 0.11507 0.14509 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36485 Eigenvalues --- 0.36697 0.36697 0.36698 0.36701 0.36864 Eigenvalues --- 0.36865 0.36866 0.36870 0.44355 0.47934 Eigenvalues --- 0.48863 0.48997 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 0.62072 -0.61526 0.11231 0.11230 -0.10945 A25 R10 R1 R12 R3 1 -0.10945 0.09060 0.09060 -0.08970 -0.08970 RFO step: Lambda0=2.191932885D-07 Lambda=-8.27902421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493997 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62419 0.00066 0.00000 0.00071 0.00071 2.62490 R2 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R3 2.62438 0.00036 0.00000 0.00053 0.00053 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80249 0.00147 0.00000 0.01761 0.01761 3.82010 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80590 0.00145 0.00000 0.01404 0.01404 3.81994 R10 2.62418 0.00067 0.00000 0.00071 0.00071 2.62490 R11 2.03292 0.00012 0.00000 0.00031 0.00031 2.03322 R12 2.62437 0.00036 0.00000 0.00054 0.00054 2.62491 R13 2.03299 0.00006 0.00000 0.00009 0.00009 2.03308 R14 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R15 2.02935 0.00028 0.00000 0.00071 0.00071 2.03007 R16 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 A1 2.06258 0.00013 0.00000 0.00030 0.00030 2.06288 A2 2.10434 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A3 2.06218 0.00019 0.00000 0.00063 0.00063 2.06281 A4 2.08046 -0.00037 0.00000 -0.00345 -0.00345 2.07700 A5 2.07413 0.00005 0.00000 0.00072 0.00071 2.07484 A6 1.77823 0.00008 0.00000 0.00020 0.00020 1.77843 A7 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A8 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A9 1.68010 0.00028 0.00000 0.00310 0.00310 1.68321 A10 2.07412 0.00009 0.00000 0.00086 0.00085 2.07497 A11 2.08020 -0.00037 0.00000 -0.00326 -0.00326 2.07694 A12 1.77766 0.00013 0.00000 0.00082 0.00082 1.77849 A13 1.98739 -0.00004 0.00000 -0.00088 -0.00088 1.98651 A14 1.68030 0.00017 0.00000 0.00270 0.00270 1.68300 A15 1.75181 0.00027 0.00000 0.00257 0.00257 1.75438 A16 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A17 2.10432 -0.00037 0.00000 -0.00160 -0.00160 2.10272 A18 2.06216 0.00019 0.00000 0.00064 0.00064 2.06281 A19 1.77821 0.00008 0.00000 0.00020 0.00020 1.77841 A20 1.75131 0.00031 0.00000 0.00321 0.00321 1.75453 A21 1.68017 0.00028 0.00000 0.00308 0.00308 1.68324 A22 2.08048 -0.00037 0.00000 -0.00345 -0.00346 2.07702 A23 2.07411 0.00006 0.00000 0.00073 0.00072 2.07483 A24 1.98714 -0.00004 0.00000 -0.00074 -0.00075 1.98639 A25 1.77764 0.00013 0.00000 0.00083 0.00083 1.77847 A26 1.68036 0.00017 0.00000 0.00268 0.00268 1.68304 A27 1.75174 0.00027 0.00000 0.00260 0.00260 1.75435 A28 2.07410 0.00009 0.00000 0.00087 0.00086 2.07496 A29 2.08022 -0.00037 0.00000 -0.00326 -0.00327 2.07695 A30 1.98741 -0.00004 0.00000 -0.00089 -0.00090 1.98651 D1 -0.31091 -0.00035 0.00000 -0.00402 -0.00402 -0.31493 D2 -2.87281 0.00032 0.00000 0.00263 0.00263 -2.87019 D3 1.59396 -0.00008 0.00000 -0.00146 -0.00146 1.59250 D4 -3.09884 -0.00025 0.00000 -0.00204 -0.00203 -3.10087 D5 0.62244 0.00042 0.00000 0.00461 0.00461 0.62705 D6 -1.19397 0.00002 0.00000 0.00053 0.00052 -1.19345 D7 -0.62290 -0.00038 0.00000 -0.00403 -0.00403 -0.62694 D8 3.09829 0.00021 0.00000 0.00233 0.00233 3.10062 D9 1.19339 -0.00005 0.00000 0.00001 0.00001 1.19340 D10 2.87227 -0.00027 0.00000 -0.00198 -0.00198 2.87029 D11 0.31028 0.00032 0.00000 0.00438 0.00438 0.31466 D12 -1.59462 0.00006 0.00000 0.00206 0.00206 -1.59256 D13 0.95830 0.00031 0.00000 0.00106 0.00106 0.95936 D14 3.10575 0.00005 0.00000 -0.00142 -0.00142 3.10433 D15 -1.15814 0.00015 0.00000 -0.00072 -0.00072 -1.15886 D16 3.10577 0.00005 0.00000 -0.00143 -0.00143 3.10434 D17 -1.02996 -0.00021 0.00000 -0.00391 -0.00391 -1.03388 D18 0.98933 -0.00012 0.00000 -0.00321 -0.00321 0.98612 D19 -1.15814 0.00015 0.00000 -0.00072 -0.00072 -1.15886 D20 0.98931 -0.00011 0.00000 -0.00320 -0.00320 0.98611 D21 3.00861 -0.00002 0.00000 -0.00250 -0.00250 3.00611 D22 -0.95758 -0.00033 0.00000 -0.00164 -0.00164 -0.95922 D23 1.15876 -0.00014 0.00000 0.00033 0.00033 1.15908 D24 -3.10471 -0.00008 0.00000 0.00064 0.00064 -3.10408 D25 1.15877 -0.00014 0.00000 0.00032 0.00032 1.15909 D26 -3.00808 0.00004 0.00000 0.00229 0.00229 -3.00580 D27 -0.98837 0.00011 0.00000 0.00260 0.00260 -0.98577 D28 -3.10472 -0.00008 0.00000 0.00064 0.00065 -3.10408 D29 -0.98839 0.00011 0.00000 0.00261 0.00261 -0.98578 D30 1.03133 0.00017 0.00000 0.00292 0.00292 1.03425 D31 1.59374 -0.00007 0.00000 -0.00133 -0.00133 1.59241 D32 -0.31104 -0.00035 0.00000 -0.00394 -0.00394 -0.31498 D33 -2.87299 0.00033 0.00000 0.00274 0.00274 -2.87025 D34 -1.19404 0.00002 0.00000 0.00056 0.00056 -1.19349 D35 -3.09882 -0.00025 0.00000 -0.00205 -0.00205 -3.10087 D36 0.62242 0.00042 0.00000 0.00463 0.00463 0.62704 D37 1.19346 -0.00006 0.00000 -0.00002 -0.00002 1.19344 D38 -0.62287 -0.00038 0.00000 -0.00405 -0.00405 -0.62693 D39 3.09828 0.00021 0.00000 0.00234 0.00234 3.10062 D40 -1.59440 0.00005 0.00000 0.00193 0.00193 -1.59247 D41 2.87245 -0.00027 0.00000 -0.00210 -0.00210 2.87035 D42 0.31042 0.00032 0.00000 0.00429 0.00429 0.31471 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015541 0.001800 NO RMS Displacement 0.004940 0.001200 NO Predicted change in Energy=-4.130973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407560 0.000117 -0.307749 2 6 0 0.982874 1.205899 0.235528 3 1 0 1.778047 0.000134 -1.317885 4 1 0 1.295801 2.125455 -0.227040 5 1 0 0.851901 1.278159 1.299340 6 6 0 0.983003 -1.205755 0.235446 7 1 0 0.851899 -1.278202 1.299215 8 1 0 1.295869 -2.125198 -0.227374 9 6 0 -1.407510 -0.000063 0.307810 10 6 0 -0.982996 1.205771 -0.235485 11 1 0 -1.777908 -0.000097 1.317980 12 1 0 -1.296006 2.125296 0.227087 13 1 0 -0.852073 1.278033 -1.299303 14 6 0 -0.982820 -1.205876 -0.235411 15 1 0 -0.851744 -1.278283 -1.299187 16 1 0 -1.295537 -2.125370 0.227406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389035 0.000000 3 H 1.075935 2.121147 0.000000 4 H 2.129804 1.075861 2.437108 0.000000 5 H 2.127177 1.074277 3.056298 1.801331 0.000000 6 C 1.389042 2.411654 2.121108 3.377677 2.705344 7 H 2.127250 2.705428 3.056323 3.756513 2.556361 8 H 2.129766 3.377640 2.436954 4.250653 3.756435 9 C 2.881585 2.678339 3.576403 3.480198 2.778834 10 C 2.678355 2.021509 3.201330 2.457398 2.393277 11 H 3.576339 3.201256 4.426353 4.043852 2.924069 12 H 3.480187 2.457368 4.043891 2.631292 2.545756 13 H 2.778882 2.393311 2.924192 2.545827 3.107486 14 C 2.678352 3.146807 3.201343 4.036081 3.448491 15 H 2.778797 3.448526 2.924124 4.164959 4.023698 16 H 3.480060 4.035911 4.043836 4.999107 4.164678 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075855 1.801385 0.000000 9 C 2.678336 2.778750 3.480069 0.000000 10 C 3.146807 3.448517 4.035921 1.389035 0.000000 11 H 3.201269 2.924002 4.043796 1.075936 2.121145 12 H 4.036069 4.164943 4.999105 2.129812 1.075860 13 H 3.448501 4.023699 4.164693 2.127170 1.074277 14 C 2.021427 2.393011 2.457161 1.389042 2.411648 15 H 2.393043 3.107104 2.545249 2.127243 2.705405 16 H 2.457133 2.545182 2.631010 2.129773 3.377640 11 12 13 14 15 11 H 0.000000 12 H 2.437123 0.000000 13 H 3.056298 1.801333 0.000000 14 C 2.121107 3.377676 2.705322 0.000000 15 H 3.056322 3.756492 2.556316 1.074264 0.000000 16 H 2.436970 4.250666 3.756415 1.075853 1.801387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413859 0.000014 -0.277301 2 6 0 0.977617 1.205825 0.256677 3 1 0 1.806076 0.000005 -1.279200 4 1 0 1.300521 2.125360 -0.199025 5 1 0 0.823704 1.278095 1.317411 6 6 0 0.977591 -1.205830 0.256598 7 1 0 0.823538 -1.278266 1.317288 8 1 0 1.300320 -2.125294 -0.199357 9 6 0 -1.413849 0.000019 0.277316 10 6 0 -0.977622 1.205825 -0.256685 11 1 0 -1.805978 0.000011 1.279250 12 1 0 -1.300490 2.125370 0.199020 13 1 0 -0.823748 1.278076 -1.317427 14 6 0 -0.977604 -1.205823 -0.256606 15 1 0 -0.823589 -1.278240 -1.317303 16 1 0 -1.300304 -2.125296 0.199350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930302 4.0289120 2.4702905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7345567229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchaird.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000632 -0.000005 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320425 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321193 -0.000012713 -0.000259838 2 6 -0.000059214 0.000237514 0.000144347 3 1 -0.000038043 0.000003911 0.000046411 4 1 0.000057439 0.000096556 -0.000016841 5 1 -0.000076826 -0.000020856 -0.000028904 6 6 -0.000067442 -0.000222928 0.000127356 7 1 -0.000053930 0.000022267 -0.000020942 8 1 0.000069875 -0.000103861 -0.000002225 9 6 0.000322118 -0.000012782 0.000261756 10 6 0.000060223 0.000237102 -0.000144914 11 1 0.000035663 0.000003928 -0.000047794 12 1 -0.000059043 0.000096317 0.000017012 13 1 0.000078103 -0.000020011 0.000029044 14 6 0.000068566 -0.000222166 -0.000128024 15 1 0.000055037 0.000021388 0.000021095 16 1 -0.000071332 -0.000103665 0.000002461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322118 RMS 0.000123554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259295 RMS 0.000087638 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04945 0.00824 0.01451 0.01952 0.02399 Eigenvalues --- 0.02405 0.03558 0.04526 0.06034 0.06157 Eigenvalues --- 0.06167 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08554 Eigenvalues --- 0.09252 0.10472 0.11522 0.14744 0.15105 Eigenvalues --- 0.15445 0.16974 0.22075 0.36483 0.36494 Eigenvalues --- 0.36697 0.36697 0.36698 0.36707 0.36864 Eigenvalues --- 0.36865 0.36866 0.36893 0.44386 0.47938 Eigenvalues --- 0.48863 0.48893 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A25 1 -0.62242 0.61352 -0.11337 -0.11337 0.10827 A12 R12 R3 R10 R1 1 0.10825 0.09079 0.09079 -0.08945 -0.08945 RFO step: Lambda0=2.090890239D-10 Lambda=-4.06130432D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083298 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00026 0.00000 0.00051 0.00051 2.62540 R2 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R3 2.62491 0.00025 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82010 -0.00025 0.00000 -0.00150 -0.00150 3.81860 R7 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81994 -0.00022 0.00000 -0.00130 -0.00130 3.81864 R10 2.62490 0.00026 0.00000 0.00051 0.00051 2.62540 R11 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R12 2.62491 0.00025 0.00000 0.00046 0.00046 2.62537 R13 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R14 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R15 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R16 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 A1 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A2 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A3 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A4 2.07700 0.00006 0.00000 0.00005 0.00005 2.07705 A5 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A6 1.77843 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A8 1.75456 0.00001 0.00000 0.00048 0.00048 1.75504 A9 1.68321 0.00001 0.00000 -0.00005 -0.00005 1.68316 A10 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A11 2.07694 0.00006 0.00000 0.00014 0.00014 2.07708 A12 1.77849 -0.00008 0.00000 -0.00096 -0.00096 1.77753 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68300 0.00003 0.00000 0.00012 0.00012 1.68312 A15 1.75438 0.00002 0.00000 0.00059 0.00059 1.75497 A16 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A17 2.10272 0.00013 0.00000 0.00090 0.00090 2.10362 A18 2.06281 -0.00004 0.00000 -0.00022 -0.00021 2.06259 A19 1.77841 -0.00007 0.00000 -0.00086 -0.00086 1.77756 A20 1.75453 0.00001 0.00000 0.00049 0.00049 1.75502 A21 1.68324 0.00001 0.00000 -0.00007 -0.00007 1.68318 A22 2.07702 0.00006 0.00000 0.00004 0.00004 2.07706 A23 2.07483 -0.00002 0.00000 0.00018 0.00018 2.07502 A24 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A25 1.77847 -0.00008 0.00000 -0.00095 -0.00095 1.77752 A26 1.68304 0.00002 0.00000 0.00010 0.00010 1.68314 A27 1.75435 0.00003 0.00000 0.00061 0.00061 1.75496 A28 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A29 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A30 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 D1 -0.31493 0.00002 0.00000 -0.00012 -0.00012 -0.31505 D2 -2.87019 -0.00003 0.00000 -0.00063 -0.00063 -2.87082 D3 1.59250 0.00000 0.00000 -0.00009 -0.00009 1.59241 D4 -3.10087 -0.00008 0.00000 -0.00136 -0.00136 -3.10223 D5 0.62705 -0.00013 0.00000 -0.00186 -0.00186 0.62519 D6 -1.19345 -0.00010 0.00000 -0.00133 -0.00133 -1.19478 D7 -0.62694 0.00012 0.00000 0.00187 0.00187 -0.62507 D8 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D9 1.19340 0.00009 0.00000 0.00143 0.00143 1.19483 D10 2.87029 0.00002 0.00000 0.00064 0.00064 2.87093 D11 0.31466 -0.00001 0.00000 0.00036 0.00036 0.31502 D12 -1.59256 -0.00001 0.00000 0.00021 0.00021 -1.59235 D13 0.95936 -0.00008 0.00000 -0.00040 -0.00040 0.95896 D14 3.10433 -0.00004 0.00000 -0.00048 -0.00048 3.10385 D15 -1.15886 -0.00004 0.00000 -0.00035 -0.00035 -1.15921 D16 3.10434 -0.00004 0.00000 -0.00048 -0.00048 3.10386 D17 -1.03388 0.00000 0.00000 -0.00056 -0.00056 -1.03444 D18 0.98612 0.00000 0.00000 -0.00043 -0.00043 0.98569 D19 -1.15886 -0.00004 0.00000 -0.00034 -0.00034 -1.15921 D20 0.98611 0.00000 0.00000 -0.00043 -0.00043 0.98569 D21 3.00611 0.00000 0.00000 -0.00029 -0.00029 3.00581 D22 -0.95922 0.00008 0.00000 0.00011 0.00011 -0.95911 D23 1.15908 0.00004 0.00000 -0.00004 -0.00004 1.15905 D24 -3.10408 0.00004 0.00000 0.00008 0.00008 -3.10400 D25 1.15909 0.00004 0.00000 -0.00004 -0.00004 1.15905 D26 -3.00580 -0.00001 0.00000 -0.00018 -0.00018 -3.00598 D27 -0.98577 -0.00001 0.00000 -0.00007 -0.00007 -0.98584 D28 -3.10408 0.00004 0.00000 0.00008 0.00008 -3.10400 D29 -0.98578 -0.00001 0.00000 -0.00007 -0.00007 -0.98584 D30 1.03425 -0.00001 0.00000 0.00004 0.00004 1.03429 D31 1.59241 0.00001 0.00000 -0.00004 -0.00004 1.59237 D32 -0.31498 0.00002 0.00000 -0.00009 -0.00009 -0.31506 D33 -2.87025 -0.00003 0.00000 -0.00058 -0.00058 -2.87083 D34 -1.19349 -0.00009 0.00000 -0.00131 -0.00131 -1.19479 D35 -3.10087 -0.00008 0.00000 -0.00136 -0.00136 -3.10223 D36 0.62704 -0.00013 0.00000 -0.00186 -0.00186 0.62518 D37 1.19344 0.00009 0.00000 0.00141 0.00141 1.19485 D38 -0.62693 0.00012 0.00000 0.00186 0.00186 -0.62507 D39 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D40 -1.59247 -0.00001 0.00000 0.00015 0.00015 -1.59232 D41 2.87035 0.00002 0.00000 0.00060 0.00060 2.87095 D42 0.31471 -0.00001 0.00000 0.00032 0.00032 0.31503 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003375 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-2.031538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406147 0.000072 -0.307843 2 6 0 0.982450 1.206429 0.235618 3 1 0 1.776261 0.000053 -1.318037 4 1 0 1.296041 2.125880 -0.227040 5 1 0 0.851236 1.278839 1.299363 6 6 0 0.982599 -1.206289 0.235681 7 1 0 0.851286 -1.278631 1.299412 8 1 0 1.296257 -2.125746 -0.226917 9 6 0 -1.406098 -0.000107 0.307897 10 6 0 -0.982564 1.206303 -0.235570 11 1 0 -1.776179 -0.000178 1.318104 12 1 0 -1.296256 2.125717 0.227092 13 1 0 -0.851378 1.278726 -1.299319 14 6 0 -0.982406 -1.206412 -0.235642 15 1 0 -0.851103 -1.278724 -1.299377 16 1 0 -1.295932 -2.125914 0.226953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 H 1.075861 2.121161 0.000000 4 H 2.130190 1.076002 2.437217 0.000000 5 H 2.127506 1.074251 3.056428 1.801454 0.000000 6 C 1.389287 2.412719 2.121132 3.378714 2.706389 7 H 2.127492 2.706360 3.056412 3.757467 2.557470 8 H 2.130194 3.378728 2.437205 4.251626 3.757496 9 C 2.878864 2.676961 3.573664 3.479589 2.777457 10 C 2.676968 2.020717 3.199670 2.457180 2.392510 11 H 3.573640 3.199643 4.423695 4.043035 2.922251 12 H 3.479583 2.457166 4.043047 2.631775 2.545327 13 H 2.777481 2.392527 2.922301 2.545361 3.106774 14 C 2.676939 3.147149 3.199591 4.036776 3.448907 15 H 2.777343 3.448784 2.922098 4.165508 4.023995 16 H 3.479519 4.036782 4.042907 5.000218 4.165662 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676932 2.777321 3.479524 0.000000 10 C 3.147149 3.448779 4.036787 1.389303 0.000000 11 H 3.199563 2.922049 4.042894 1.075862 2.121161 12 H 4.036771 4.165500 5.000218 2.130193 1.076002 13 H 3.448912 4.023996 4.165670 2.127503 1.074251 14 C 2.020740 2.392495 2.457144 1.389287 2.412715 15 H 2.392511 3.106740 2.545343 2.127489 2.706349 16 H 2.457130 2.545310 2.631624 2.130197 3.378727 11 12 13 14 15 11 H 0.000000 12 H 2.437224 0.000000 13 H 3.056428 1.801455 0.000000 14 C 2.121132 3.378713 2.706378 0.000000 15 H 3.056411 3.757457 2.557449 1.074245 0.000000 16 H 2.437212 4.251630 3.757486 1.076000 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412417 -0.000018 -0.277574 2 6 0 0.977215 1.206367 0.256654 3 1 0 1.804157 -0.000063 -1.279580 4 1 0 1.300736 2.125797 -0.199157 5 1 0 0.823173 1.278788 1.317334 6 6 0 0.977208 -1.206352 0.256721 7 1 0 0.823059 -1.278683 1.317385 8 1 0 1.300678 -2.125829 -0.199028 9 6 0 -1.412412 -0.000017 0.277581 10 6 0 -0.977218 1.206365 -0.256658 11 1 0 -1.804120 -0.000062 1.279601 12 1 0 -1.300723 2.125800 0.199155 13 1 0 -0.823196 1.278777 -1.317341 14 6 0 -0.977213 -1.206349 -0.256725 15 1 0 -0.823082 -1.278672 -1.317392 16 1 0 -1.300667 -2.125831 0.199025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895963 4.0334846 2.4711723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453147324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchaird.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000056 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022066 -0.000003245 -0.000017550 2 6 -0.000038787 -0.000047533 -0.000008710 3 1 -0.000005137 0.000001950 -0.000000581 4 1 0.000017234 -0.000014853 0.000003589 5 1 -0.000007583 -0.000026004 -0.000007337 6 6 -0.000029125 0.000051050 -0.000010831 7 1 -0.000005555 0.000023232 -0.000003707 8 1 0.000020410 0.000015381 0.000004843 9 6 -0.000022311 -0.000003286 0.000018136 10 6 0.000039302 -0.000047458 0.000008345 11 1 0.000004545 0.000001955 0.000000099 12 1 -0.000018067 -0.000014887 -0.000003532 13 1 0.000008339 -0.000025652 0.000007590 14 6 0.000029617 0.000051099 0.000010460 15 1 0.000006250 0.000022867 0.000003959 16 1 -0.000021198 0.000015384 -0.000004773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051099 RMS 0.000021304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071562 RMS 0.000020470 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04939 0.00775 0.01166 0.02123 0.02401 Eigenvalues --- 0.02499 0.03557 0.04529 0.05160 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07317 Eigenvalues --- 0.07737 0.07992 0.08000 0.08347 0.08549 Eigenvalues --- 0.09248 0.10269 0.11517 0.14752 0.15111 Eigenvalues --- 0.16397 0.16975 0.22075 0.36483 0.36492 Eigenvalues --- 0.36697 0.36697 0.36698 0.36756 0.36864 Eigenvalues --- 0.36865 0.36866 0.36888 0.44377 0.47937 Eigenvalues --- 0.48863 0.49767 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62403 -0.61217 0.11159 0.11158 -0.11034 A12 R12 R3 R10 R1 1 -0.11033 -0.09050 -0.09050 0.08984 0.08984 RFO step: Lambda0=1.811186132D-09 Lambda=-3.38155768D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040704 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R2 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00028 -0.00028 3.81832 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81864 -0.00001 0.00000 -0.00047 -0.00047 3.81817 R10 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R11 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A3 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75504 0.00001 0.00000 0.00027 0.00027 1.75531 A9 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A10 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A11 2.07708 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A12 1.77753 0.00001 0.00000 -0.00003 -0.00003 1.77750 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68312 -0.00001 0.00000 -0.00002 -0.00002 1.68310 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A17 2.10362 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A18 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A19 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A20 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A21 1.68318 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A22 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A23 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A24 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A25 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A26 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A27 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A29 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 -0.31505 -0.00001 0.00000 -0.00037 -0.00037 -0.31542 D2 -2.87082 0.00000 0.00000 -0.00026 -0.00026 -2.87108 D3 1.59241 0.00000 0.00000 -0.00008 -0.00008 1.59232 D4 -3.10223 -0.00001 0.00000 -0.00048 -0.00048 -3.10271 D5 0.62519 0.00000 0.00000 -0.00038 -0.00038 0.62481 D6 -1.19478 0.00001 0.00000 -0.00020 -0.00020 -1.19498 D7 -0.62507 0.00000 0.00000 0.00045 0.00045 -0.62462 D8 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D9 1.19483 -0.00001 0.00000 0.00034 0.00034 1.19517 D10 2.87093 0.00000 0.00000 0.00034 0.00034 2.87127 D11 0.31502 0.00001 0.00000 0.00056 0.00056 0.31557 D12 -1.59235 -0.00001 0.00000 0.00023 0.00023 -1.59212 D13 0.95896 0.00003 0.00000 0.00043 0.00043 0.95940 D14 3.10385 0.00001 0.00000 0.00042 0.00042 3.10427 D15 -1.15921 0.00002 0.00000 0.00060 0.00060 -1.15861 D16 3.10386 0.00001 0.00000 0.00041 0.00041 3.10427 D17 -1.03444 -0.00001 0.00000 0.00039 0.00039 -1.03404 D18 0.98569 0.00001 0.00000 0.00058 0.00058 0.98627 D19 -1.15921 0.00002 0.00000 0.00060 0.00060 -1.15861 D20 0.98569 0.00001 0.00000 0.00058 0.00058 0.98627 D21 3.00581 0.00002 0.00000 0.00077 0.00077 3.00658 D22 -0.95911 -0.00003 0.00000 -0.00071 -0.00071 -0.95981 D23 1.15905 -0.00002 0.00000 -0.00091 -0.00091 1.15814 D24 -3.10400 -0.00001 0.00000 -0.00073 -0.00073 -3.10473 D25 1.15905 -0.00002 0.00000 -0.00091 -0.00091 1.15814 D26 -3.00598 -0.00002 0.00000 -0.00111 -0.00111 -3.00709 D27 -0.98584 -0.00001 0.00000 -0.00094 -0.00094 -0.98678 D28 -3.10400 -0.00001 0.00000 -0.00073 -0.00073 -3.10473 D29 -0.98584 -0.00001 0.00000 -0.00093 -0.00093 -0.98678 D30 1.03429 0.00001 0.00000 -0.00076 -0.00076 1.03353 D31 1.59237 0.00001 0.00000 -0.00005 -0.00005 1.59232 D32 -0.31506 -0.00001 0.00000 -0.00035 -0.00035 -0.31541 D33 -2.87083 0.00000 0.00000 -0.00024 -0.00024 -2.87107 D34 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19498 D35 -3.10223 -0.00001 0.00000 -0.00048 -0.00048 -3.10271 D36 0.62518 0.00000 0.00000 -0.00037 -0.00037 0.62481 D37 1.19485 -0.00001 0.00000 0.00032 0.00032 1.19517 D38 -0.62507 0.00000 0.00000 0.00044 0.00044 -0.62462 D39 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D40 -1.59232 -0.00001 0.00000 0.00019 0.00019 -1.59213 D41 2.87095 0.00000 0.00000 0.00031 0.00031 2.87126 D42 0.31503 0.00001 0.00000 0.00054 0.00054 0.31557 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.681774D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.076 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,10) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(10,12) 1.076 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.529 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.1778 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.0063 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,2,10) 101.8468 -DE/DX = 0.0 ! ! A7 A(4,2,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,2,10) 100.5561 -DE/DX = 0.0 ! ! A9 A(5,2,10) 96.4378 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8905 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0081 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8448 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4358 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5524 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1791 -DE/DX = 0.0 ! ! A17 A(10,9,14) 120.5287 -DE/DX = 0.0 ! ! A18 A(11,9,14) 118.1778 -DE/DX = 0.0 ! ! A19 A(2,10,9) 101.8465 -DE/DX = 0.0 ! ! A20 A(2,10,12) 100.5552 -DE/DX = 0.0 ! ! A21 A(2,10,13) 96.4388 -DE/DX = 0.0 ! ! A22 A(9,10,12) 119.0066 -DE/DX = 0.0 ! ! A23 A(9,10,13) 118.8897 -DE/DX = 0.0 ! ! A24 A(12,10,13) 113.8144 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8444 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4368 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5516 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8902 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0085 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -18.0511 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -164.4857 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 91.2381 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -177.7448 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 35.8206 -DE/DX = 0.0 ! ! D6 D(6,1,2,10) -68.4556 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -35.8139 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 177.743 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 68.4588 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 164.4921 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 18.049 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -91.2351 -DE/DX = 0.0 ! ! D13 D(1,2,10,9) 54.9444 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 177.8378 -DE/DX = 0.0 ! ! D15 D(1,2,10,13) -66.4176 -DE/DX = 0.0 ! ! D16 D(4,2,10,9) 177.8379 -DE/DX = 0.0 ! ! D17 D(4,2,10,12) -59.2688 -DE/DX = 0.0 ! ! D18 D(4,2,10,13) 56.4758 -DE/DX = 0.0 ! ! D19 D(5,2,10,9) -66.4177 -DE/DX = 0.0 ! ! D20 D(5,2,10,12) 56.4757 -DE/DX = 0.0 ! ! D21 D(5,2,10,13) 172.2203 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9528 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.4086 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8461 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.4087 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.2299 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4846 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.8461 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4847 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2606 -DE/DX = 0.0 ! ! D31 D(11,9,10,2) 91.2361 -DE/DX = 0.0 ! ! D32 D(11,9,10,12) -18.0518 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -164.4867 -DE/DX = 0.0 ! ! D34 D(14,9,10,2) -68.4567 -DE/DX = 0.0 ! ! D35 D(14,9,10,12) -177.7447 -DE/DX = 0.0 ! ! D36 D(14,9,10,13) 35.8204 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 68.4599 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -35.8137 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 177.7429 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -91.2332 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 164.4932 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 18.0498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406147 0.000072 -0.307843 2 6 0 0.982450 1.206429 0.235618 3 1 0 1.776261 0.000053 -1.318037 4 1 0 1.296041 2.125880 -0.227040 5 1 0 0.851236 1.278839 1.299363 6 6 0 0.982599 -1.206289 0.235681 7 1 0 0.851286 -1.278631 1.299412 8 1 0 1.296257 -2.125746 -0.226917 9 6 0 -1.406098 -0.000107 0.307897 10 6 0 -0.982564 1.206303 -0.235570 11 1 0 -1.776179 -0.000178 1.318104 12 1 0 -1.296256 2.125717 0.227092 13 1 0 -0.851378 1.278726 -1.299319 14 6 0 -0.982406 -1.206412 -0.235642 15 1 0 -0.851103 -1.278724 -1.299377 16 1 0 -1.295932 -2.125914 0.226953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 H 1.075861 2.121161 0.000000 4 H 2.130190 1.076002 2.437217 0.000000 5 H 2.127506 1.074251 3.056428 1.801454 0.000000 6 C 1.389287 2.412719 2.121132 3.378714 2.706389 7 H 2.127492 2.706360 3.056412 3.757467 2.557470 8 H 2.130194 3.378728 2.437205 4.251626 3.757496 9 C 2.878864 2.676961 3.573664 3.479589 2.777457 10 C 2.676968 2.020717 3.199670 2.457180 2.392510 11 H 3.573640 3.199643 4.423695 4.043035 2.922251 12 H 3.479583 2.457166 4.043047 2.631775 2.545327 13 H 2.777481 2.392527 2.922301 2.545361 3.106774 14 C 2.676939 3.147149 3.199591 4.036776 3.448907 15 H 2.777343 3.448784 2.922098 4.165508 4.023995 16 H 3.479519 4.036782 4.042907 5.000218 4.165662 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676932 2.777321 3.479524 0.000000 10 C 3.147149 3.448779 4.036787 1.389303 0.000000 11 H 3.199563 2.922049 4.042894 1.075862 2.121161 12 H 4.036771 4.165500 5.000218 2.130193 1.076002 13 H 3.448912 4.023996 4.165670 2.127503 1.074251 14 C 2.020740 2.392495 2.457144 1.389287 2.412715 15 H 2.392511 3.106740 2.545343 2.127489 2.706349 16 H 2.457130 2.545310 2.631624 2.130197 3.378727 11 12 13 14 15 11 H 0.000000 12 H 2.437224 0.000000 13 H 3.056428 1.801455 0.000000 14 C 2.121132 3.378713 2.706378 0.000000 15 H 3.056411 3.757457 2.557449 1.074245 0.000000 16 H 2.437212 4.251630 3.757486 1.076000 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412417 -0.000018 -0.277574 2 6 0 0.977215 1.206367 0.256654 3 1 0 1.804157 -0.000063 -1.279580 4 1 0 1.300736 2.125797 -0.199157 5 1 0 0.823173 1.278788 1.317334 6 6 0 0.977208 -1.206352 0.256721 7 1 0 0.823059 -1.278683 1.317385 8 1 0 1.300678 -2.125829 -0.199028 9 6 0 -1.412412 -0.000017 0.277581 10 6 0 -0.977218 1.206365 -0.256658 11 1 0 -1.804120 -0.000062 1.279601 12 1 0 -1.300723 2.125800 0.199155 13 1 0 -0.823196 1.278777 -1.317341 14 6 0 -0.977213 -1.206349 -0.256725 15 1 0 -0.823082 -1.278672 -1.317392 16 1 0 -1.300667 -2.125831 0.199025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895963 4.0334846 2.4711723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303582 0.438470 0.407693 -0.044487 -0.049698 0.438494 2 C 0.438470 5.372918 -0.042395 0.387630 0.397061 -0.112721 3 H 0.407693 -0.042395 0.468773 -0.002380 0.002274 -0.042400 4 H -0.044487 0.387630 -0.002380 0.471788 -0.024087 0.003382 5 H -0.049698 0.397061 0.002274 -0.024087 0.474377 0.000558 6 C 0.438494 -0.112721 -0.042400 0.003382 0.000558 5.372949 7 H -0.049699 0.000558 0.002274 -0.000042 0.001850 0.397064 8 H -0.044485 0.003382 -0.002379 -0.000062 -0.000042 0.387631 9 C -0.052702 -0.055773 0.000010 0.001084 -0.006375 -0.055776 10 C -0.055772 0.093362 0.000219 -0.010548 -0.020980 -0.018448 11 H 0.000010 0.000219 0.000004 -0.000016 0.000397 0.000218 12 H 0.001084 -0.010549 -0.000016 -0.000291 -0.000563 0.000187 13 H -0.006375 -0.020978 0.000397 -0.000563 0.000957 0.000460 14 C -0.055774 -0.018448 0.000218 0.000187 0.000460 0.093314 15 H -0.006377 0.000460 0.000397 -0.000011 -0.000005 -0.020978 16 H 0.001084 0.000187 -0.000016 0.000000 -0.000011 -0.010549 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052702 -0.055772 0.000010 0.001084 2 C 0.000558 0.003382 -0.055773 0.093362 0.000219 -0.010549 3 H 0.002274 -0.002379 0.000010 0.000219 0.000004 -0.000016 4 H -0.000042 -0.000062 0.001084 -0.010548 -0.000016 -0.000291 5 H 0.001850 -0.000042 -0.006375 -0.020980 0.000397 -0.000563 6 C 0.397064 0.387631 -0.055776 -0.018448 0.000218 0.000187 7 H 0.474370 -0.024084 -0.006377 0.000460 0.000397 -0.000011 8 H -0.024084 0.471778 0.001084 0.000187 -0.000016 0.000000 9 C -0.006377 0.001084 5.303586 0.438471 0.407692 -0.044486 10 C 0.000460 0.000187 0.438471 5.372918 -0.042395 0.387630 11 H 0.000397 -0.000016 0.407692 -0.042395 0.468774 -0.002380 12 H -0.000011 0.000000 -0.044486 0.387630 -0.002380 0.471787 13 H -0.000005 -0.000011 -0.049698 0.397061 0.002274 -0.024086 14 C -0.020979 -0.010548 0.438494 -0.112723 -0.042400 0.003382 15 H 0.000958 -0.000563 -0.049699 0.000558 0.002274 -0.000042 16 H -0.000563 -0.000291 -0.044485 0.003382 -0.002379 -0.000062 13 14 15 16 1 C -0.006375 -0.055774 -0.006377 0.001084 2 C -0.020978 -0.018448 0.000460 0.000187 3 H 0.000397 0.000218 0.000397 -0.000016 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093314 -0.020978 -0.010549 7 H -0.000005 -0.020979 0.000958 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049698 0.438494 -0.049699 -0.044485 10 C 0.397061 -0.112723 0.000558 0.003382 11 H 0.002274 -0.042400 0.002274 -0.002379 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474377 0.000558 0.001851 -0.000042 14 C 0.000558 5.372949 0.397064 0.387631 15 H 0.001851 0.397064 0.474369 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225049 2 C -0.433383 3 H 0.207328 4 H 0.218414 5 H 0.223825 6 C -0.433386 7 H 0.223829 8 H 0.218421 9 C -0.225049 10 C -0.433382 11 H 0.207327 12 H 0.218416 13 H 0.223824 14 C -0.433385 15 H 0.223829 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 2 C 0.008856 6 C 0.008864 9 C -0.017722 10 C 0.008858 14 C 0.008865 Electronic spatial extent (au): = 569.9648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6962 YYYY= -308.3045 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453147324D+02 E-N=-1.001830627685D+03 KE= 2.312257328412D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RHF|3-21G|C6H10|PTF11|11-Feb-2014|0 ||# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,1.4061470558,0.0000723653,-0.3078427786|C,0.9824503 214,1.2064291466,0.2356177224|H,1.7762610945,0.0000526899,-1.318037283 4|H,1.2960413892,2.1258798672,-0.2270397755|H,0.8512360258,1.278839498 1,1.2993634158|C,0.9825990022,-1.2062894371,0.2356807769|H,0.851286252 7,-1.278630792,1.2994124659|H,1.2962570522,-2.1257459081,-0.2269168338 |C,-1.4060981946,-0.0001073608,0.3078966752|C,-0.9825638213,1.20630322 15,-0.2355699731|H,-1.7761794659,-0.0001777052,1.3181036699|H,-1.29625 5933,2.1257167303,0.227091727|H,-0.8513780532,1.2787256242,-1.29931871 5|C,-0.9824059822,-1.206411525,-0.235641601|H,-0.8511025822,-1.2787237 329,-1.2993767801|H,-1.2959321615,-2.125913682,0.2269532873||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=8.360e-009|RMSF=2.130e- 005|Dipole=0.0000029,-0.0000532,-0.0000016|Quadrupole=-4.08676,2.47233 8,1.614422,-0.0004134,-1.3837927,-0.0000862|PG=C01 [X(C6H10)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 15:20:42 2014.