Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5040. 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 26-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk Default route: MaxDisk=10GB -------------------------------------- # opt freq rhf/3-21g geom=connectivity -------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51887 0.07997 0.27767 H -1.61497 0.11264 1.35024 C -0.73297 -1.08813 -0.26239 H -1.21092 -2.01523 0.04272 H -0.72806 -1.06462 -1.34701 C -2.06409 1.02725 -0.45499 H -1.98481 1.03222 -1.52701 H -2.60963 1.84001 -0.0147 C 1.51921 0.07321 -0.27767 H 1.61545 0.10544 -1.35024 C 0.72813 -1.09137 0.26241 H 1.20195 -2.02059 -0.0427 H 0.72332 -1.06783 1.34703 C 2.06863 1.01807 0.45498 H 1.98938 1.02341 1.527 H 2.61778 1.82839 0.01468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,11) 1.5525 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2484 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7052 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0449 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3343 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0989 estimate D2E/DX2 ! ! A6 A(1,3,11) 111.7808 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5275 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.4946 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.4956 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8742 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8254 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2484 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0449 estimate D2E/DX2 ! ! A16 A(3,11,9) 111.7808 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.4946 estimate D2E/DX2 ! ! A18 A(3,11,13) 109.4956 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3343 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0988 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5275 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8742 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.4281 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.3491 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -60.7188 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -121.0219 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -3.101 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 118.8312 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.6329 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.1322 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.1016 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -179.6635 estimate D2E/DX2 ! ! D11 D(1,3,11,9) -67.1931 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 172.1694 estimate D2E/DX2 ! ! D13 D(1,3,11,13) 55.0852 estimate D2E/DX2 ! ! D14 D(4,3,11,9) 172.1694 estimate D2E/DX2 ! ! D15 D(4,3,11,12) 51.5319 estimate D2E/DX2 ! ! D16 D(4,3,11,13) -65.5524 estimate D2E/DX2 ! ! D17 D(5,3,11,9) 55.0852 estimate D2E/DX2 ! ! D18 D(5,3,11,12) -65.5524 estimate D2E/DX2 ! ! D19 D(5,3,11,13) 177.3634 estimate D2E/DX2 ! ! D20 D(10,9,11,3) -60.7187 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 59.4282 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 177.3491 estimate D2E/DX2 ! ! D23 D(14,9,11,3) 118.8311 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -121.022 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -3.1011 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 179.6329 estimate D2E/DX2 ! ! D27 D(10,9,14,16) -0.1323 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 0.1017 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -179.6635 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518868 0.079965 0.277668 2 1 0 -1.614968 0.112635 1.350236 3 6 0 -0.732972 -1.088127 -0.262392 4 1 0 -1.210919 -2.015228 0.042719 5 1 0 -0.728058 -1.064616 -1.347013 6 6 0 -2.064086 1.027249 -0.454992 7 1 0 -1.984814 1.032220 -1.527012 8 1 0 -2.609626 1.840005 -0.014697 9 6 0 1.519209 0.073209 -0.277668 10 1 0 1.615453 0.105440 -1.350237 11 6 0 0.728128 -1.091371 0.262405 12 1 0 1.201950 -2.020592 -0.042695 13 1 0 0.723319 -1.067825 1.347026 14 6 0 2.068632 1.018070 0.454980 15 1 0 1.989383 1.023406 1.526999 16 1 0 2.617779 1.828387 0.014675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130696 2.529952 1.086758 0.000000 5 H 2.138933 3.073708 1.084887 1.751620 0.000000 6 C 1.315827 2.072938 2.506746 3.198793 2.637531 7 H 2.093028 3.043186 2.768076 3.514244 2.451236 8 H 2.091165 2.415822 3.486709 4.101524 3.708394 9 C 3.088423 3.531953 2.534019 3.452219 2.736486 10 H 3.531953 4.210490 2.850107 3.798149 2.619367 11 C 2.534019 2.850106 1.552493 2.159092 2.170581 12 H 3.452220 3.798150 2.159093 2.414386 2.517949 13 H 2.736485 2.619367 2.170581 2.517949 3.060123 14 C 3.712363 3.897461 3.577663 4.486236 3.925078 15 H 3.841710 3.721840 3.882230 4.655998 4.472613 16 H 4.498666 4.758537 4.450882 5.425227 4.627989 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712363 3.841711 4.498667 0.000000 10 H 3.897461 3.721840 4.758537 1.077361 0.000000 11 C 3.577662 3.882230 4.450882 1.507891 2.195522 12 H 4.486236 4.655999 5.425229 2.130697 2.529953 13 H 3.925077 4.472613 4.627990 2.138932 3.073708 14 C 4.231724 4.512086 4.773078 1.315827 2.072938 15 H 4.512085 5.012116 4.918795 2.093027 3.043185 16 H 4.773078 4.918795 5.227500 2.091165 2.415820 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198794 2.637531 0.000000 15 H 2.768076 3.514244 2.451235 1.074957 0.000000 16 H 3.486709 4.101524 3.708393 1.073333 1.824829 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 -1.475166 -0.079027 -0.456589 2 1 0 -1.442926 -0.111477 -1.532978 3 6 0 -0.756601 1.087313 0.173533 4 1 0 -1.192767 2.015475 -0.186073 5 1 0 -0.880938 1.063784 1.251014 6 6 0 -2.105842 -1.025101 0.205673 7 1 0 -2.154808 -1.030254 1.279503 8 1 0 -2.596859 -1.836640 -0.296675 9 6 0 1.475166 -0.079026 0.456589 10 1 0 1.442926 -0.111477 1.532978 11 6 0 0.756601 1.087313 -0.173533 12 1 0 1.192767 2.015476 0.186073 13 1 0 0.880938 1.063784 -1.251014 14 6 0 2.105842 -1.025101 -0.205673 15 1 0 2.154808 -1.030255 -1.279502 16 1 0 2.596858 -1.836639 0.296675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5325390 2.2748890 1.8234149 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 219.2359015239 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= 8.98D-03 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=4722989. 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) = -231.691578703 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.268846 -0.048454 -0.049949 0.548311 2 H 0.398272 0.462424 -0.041344 -0.000442 0.002264 -0.040426 3 C 0.268846 -0.041344 5.459647 0.387635 0.391173 -0.078620 4 H -0.048454 -0.000442 0.387635 0.504489 -0.023300 0.000915 5 H -0.049949 0.002264 0.391173 -0.023300 0.500305 0.001886 6 C 0.548311 -0.040426 -0.078620 0.000915 0.001886 5.185861 7 H -0.054758 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001074 0.000144 -0.091709 0.003914 -0.001502 0.000819 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091709 -0.000211 0.246643 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001502 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000819 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054758 -0.051179 0.001074 0.000144 -0.091709 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091709 -0.000211 0.246643 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001502 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000819 0.000025 0.000742 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467700 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267898 0.398272 0.268845 -0.048455 10 H 0.000032 0.000000 0.398272 0.462424 -0.041344 -0.000442 11 C -0.000006 -0.000071 0.268845 -0.041344 5.459647 0.387635 12 H 0.000000 0.000001 -0.048455 -0.000442 0.387635 0.504489 13 H 0.000006 0.000000 -0.049949 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548311 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001502 0.000819 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049949 0.548311 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500305 0.001886 0.002350 0.000054 14 C 0.001886 5.185861 0.399826 0.396277 15 H 0.002350 0.399826 0.471515 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467700 Mulliken charges: 1 1 C -0.191792 2 H 0.217191 3 C -0.457339 4 H 0.222574 5 H 0.214034 6 C -0.415685 7 H 0.202393 8 H 0.208624 9 C -0.191792 10 H 0.217191 11 C -0.457339 12 H 0.222573 13 H 0.214034 14 C -0.415686 15 H 0.202393 16 H 0.208624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025400 3 C -0.020731 6 C -0.004668 9 C 0.025400 11 C -0.020732 14 C -0.004668 Electronic spatial extent (au): = 723.6911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0073 YY= -38.1958 ZZ= -36.2615 XY= 0.0000 XZ= -0.0926 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1858 YY= 0.6257 ZZ= 2.5600 XY= 0.0000 XZ= -0.0926 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8837 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7073 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= 0.1390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8247 YYYY= -258.8073 ZZZZ= -93.3984 XXXY= 0.0000 XXXZ= -1.9581 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.8185 ZZZY= 0.0000 XXYY= -133.4782 XXZZ= -116.6342 YYZZ= -61.2695 XXYZ= 0.0000 YYXZ= 3.0789 ZZXY= 0.0000 N-N= 2.192359015239D+02 E-N=-9.767331026523D+02 KE= 2.312753307089D+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 -0.000153729 0.000370421 -0.000099372 2 1 0.000028456 0.000064040 -0.000328607 3 6 -0.000016869 0.000000087 0.000031232 4 1 0.000015013 0.000029543 0.000000628 5 1 -0.000009162 -0.000001566 0.000039826 6 6 -0.000028845 -0.000377614 -0.000027521 7 1 -0.000039821 -0.000076312 0.000340269 8 1 -0.000012330 -0.000008054 -0.000029172 9 6 0.000155494 0.000370490 0.000098613 10 1 -0.000028190 0.000064011 0.000329013 11 6 0.000017366 -0.000000858 -0.000031027 12 1 -0.000015252 0.000030289 -0.000000369 13 1 0.000009071 -0.000001731 -0.000040005 14 6 0.000026844 -0.000378573 0.000027056 15 1 0.000039458 -0.000076402 -0.000339543 16 1 0.000012496 -0.000007772 0.000028979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378573 RMS 0.000152275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773026 RMS 0.000213912 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36611 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23688925D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652441 RMS(Int)= 0.00022624 Iteration 2 RMS(Cart)= 0.00033132 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.89359 -0.00035 0.00000 -0.00238 -0.00238 1.89120 A9 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A17 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A18 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A19 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A20 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 1.03722 0.00011 0.00000 0.01638 0.01637 1.05359 D2 3.09533 -0.00005 0.00000 0.01452 0.01452 3.10985 D3 -1.05974 0.00016 0.00000 0.01758 0.01758 -1.04216 D4 -2.11223 0.00022 0.00000 0.02268 0.02268 -2.08955 D5 -0.05412 0.00006 0.00000 0.02083 0.02083 -0.03330 D6 2.07400 0.00027 0.00000 0.02389 0.02389 2.09788 D7 3.13519 0.00010 0.00000 0.00469 0.00469 3.13988 D8 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00054 D9 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D10 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13945 D11 -1.17274 0.00001 0.00000 0.01511 0.01510 -1.15764 D12 3.00492 -0.00003 0.00000 0.01555 0.01555 3.02047 D13 0.96142 0.00009 0.00000 0.01731 0.01731 0.97873 D14 3.00492 -0.00003 0.00000 0.01555 0.01555 3.02047 D15 0.89940 -0.00006 0.00000 0.01599 0.01599 0.91539 D16 -1.14410 0.00006 0.00000 0.01775 0.01776 -1.12635 D17 0.96142 0.00009 0.00000 0.01731 0.01731 0.97873 D18 -1.14410 0.00006 0.00000 0.01775 0.01776 -1.12635 D19 3.09558 0.00018 0.00000 0.01952 0.01952 3.11510 D20 -1.05974 0.00016 0.00000 0.01758 0.01758 -1.04216 D21 1.03722 0.00011 0.00000 0.01637 0.01637 1.05359 D22 3.09533 -0.00005 0.00000 0.01452 0.01452 3.10984 D23 2.07399 0.00027 0.00000 0.02389 0.02389 2.09788 D24 -2.11223 0.00022 0.00000 0.02268 0.02268 -2.08955 D25 -0.05412 0.00006 0.00000 0.02083 0.02083 -0.03330 D26 3.13518 0.00010 0.00000 0.00469 0.00469 3.13988 D27 -0.00231 0.00004 0.00000 0.00285 0.00284 0.00054 D28 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D29 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13945 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082721 0.001800 NO RMS Displacement 0.026462 0.001200 NO Predicted change in Energy=-2.638167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519741 0.090160 0.272211 2 1 0 -1.599889 0.141306 1.344888 3 6 0 -0.734170 -1.081978 -0.259654 4 1 0 -1.211195 -2.006164 0.055412 5 1 0 -0.734174 -1.068442 -1.344397 6 6 0 -2.088047 1.016821 -0.468545 7 1 0 -2.028588 1.000472 -1.541237 8 1 0 -2.635024 1.832120 -0.034826 9 6 0 1.520127 0.083401 -0.272212 10 1 0 1.600501 0.134177 -1.344890 11 6 0 0.729354 -1.085227 0.259668 12 1 0 1.202266 -2.011528 -0.055388 13 1 0 0.729417 -1.071679 1.344410 14 6 0 2.092546 1.007535 0.468533 15 1 0 2.033016 0.991464 1.541226 16 1 0 2.643142 1.820389 0.034804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.507949 2.195552 0.000000 4 H 2.129971 2.534849 1.086710 0.000000 5 H 2.138433 3.073306 1.084827 1.751096 0.000000 6 C 1.315443 2.072043 2.506307 3.190899 2.635983 7 H 2.091934 3.041656 2.766689 3.501040 2.448399 8 H 2.091065 2.415361 3.486511 4.094857 3.706948 9 C 3.088242 3.514664 2.537739 3.454524 2.749217 10 H 3.514664 4.180604 2.847360 3.800992 2.626214 11 C 2.537739 2.847360 1.552935 2.157678 2.171455 12 H 3.454524 3.800992 2.157677 2.416009 2.510131 13 H 2.749217 2.626214 2.171455 2.510130 3.061339 14 C 3.732122 3.892612 3.589797 4.490852 3.948004 15 H 3.878766 3.736216 3.898672 4.660291 4.497484 16 H 4.514383 4.747521 4.462811 5.431284 4.653364 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 3.732122 3.878766 4.514382 0.000000 10 H 3.892612 3.736216 4.747521 1.076883 0.000000 11 C 3.589797 3.898672 4.462811 1.507949 2.195552 12 H 4.490852 4.660291 5.431284 2.129971 2.534848 13 H 3.948005 4.497484 4.653365 2.138433 3.073306 14 C 4.284339 4.585082 4.825270 1.315443 2.072043 15 H 4.585082 5.098851 4.998123 2.091934 3.041656 16 H 4.825270 4.998123 5.278639 2.091064 2.415360 11 12 13 14 15 11 C 0.000000 12 H 1.086710 0.000000 13 H 1.084827 1.751096 0.000000 14 C 2.506307 3.190899 2.635984 0.000000 15 H 2.766689 3.501040 2.448399 1.074463 0.000000 16 H 3.486511 4.094856 3.706949 1.073317 1.824467 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 -1.473810 -0.087946 -0.460644 2 1 0 -1.418938 -0.138907 -1.534919 3 6 0 -0.758547 1.082440 0.165858 4 1 0 -1.190263 2.007685 -0.206272 5 1 0 -0.894593 1.068897 1.242036 6 6 0 -2.132553 -1.013346 0.202744 7 1 0 -2.208030 -0.997136 1.274431 8 1 0 -2.622627 -1.827425 -0.296368 9 6 0 1.473810 -0.087947 0.460644 10 1 0 1.418939 -0.138907 1.534919 11 6 0 0.758547 1.082440 -0.165858 12 1 0 1.190263 2.007685 0.206272 13 1 0 0.894593 1.068897 -1.242036 14 6 0 2.132553 -1.013346 -0.202744 15 1 0 2.208030 -0.997136 -1.274431 16 1 0 2.622627 -1.827424 0.296368 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5981993 2.2417515 1.8083604 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 219.0092423691 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= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002298 0.000000 Ang= -0.26 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=4722903. 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) = -231.691618408 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 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 0.000057674 -0.000115272 0.000127497 2 1 0.000209295 0.000138605 0.000027509 3 6 0.000301770 0.000001516 0.000120661 4 1 -0.000057988 -0.000066603 -0.000017031 5 1 0.000115035 0.000047282 -0.000024265 6 6 -0.000224990 -0.000046734 -0.000103822 7 1 0.000064897 0.000068140 -0.000060715 8 1 -0.000017778 -0.000027936 -0.000005466 9 6 -0.000058033 -0.000114996 -0.000127492 10 1 -0.000208734 0.000139525 -0.000027497 11 6 -0.000301845 0.000002768 -0.000120640 12 1 0.000057692 -0.000066870 0.000017001 13 1 -0.000114820 0.000047853 0.000024255 14 6 0.000224744 -0.000047726 0.000103864 15 1 -0.000064576 0.000068447 0.000060630 16 1 0.000017656 -0.000027999 0.000005512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301845 RMS 0.000112487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443653 RMS 0.000085337 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5702D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29580 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82560434D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04792 -1.04792 Iteration 1 RMS(Cart)= 0.05568339 RMS(Int)= 0.00121080 Iteration 2 RMS(Cart)= 0.00166101 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00012 -0.00027 -0.00015 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R12 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A6 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A7 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A8 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A9 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A15 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A17 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A18 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A20 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 1.05359 0.00009 0.01716 0.02977 0.04693 1.10052 D2 3.10985 0.00013 0.01522 0.03103 0.04624 -3.12710 D3 -1.04216 0.00011 0.01842 0.02943 0.04785 -0.99431 D4 -2.08955 0.00008 0.02377 0.02650 0.05027 -2.03928 D5 -0.03330 0.00011 0.02182 0.02776 0.04959 0.01629 D6 2.09788 0.00009 0.02503 0.02616 0.05119 2.14907 D7 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D8 0.00054 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D9 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D10 -3.13945 -0.00002 -0.00390 0.00011 -0.00380 3.13994 D11 -1.15764 0.00006 0.01583 0.02528 0.04110 -1.11654 D12 3.02047 0.00003 0.01629 0.02415 0.04044 3.06091 D13 0.97873 0.00004 0.01814 0.02393 0.04207 1.02080 D14 3.02047 0.00003 0.01629 0.02415 0.04044 3.06091 D15 0.91539 0.00000 0.01675 0.02302 0.03978 0.95516 D16 -1.12635 0.00001 0.01861 0.02279 0.04141 -1.08494 D17 0.97873 0.00004 0.01814 0.02393 0.04207 1.02080 D18 -1.12635 0.00001 0.01861 0.02280 0.04141 -1.08494 D19 3.11510 0.00002 0.02046 0.02257 0.04304 -3.12505 D20 -1.04216 0.00011 0.01842 0.02943 0.04785 -0.99431 D21 1.05359 0.00009 0.01716 0.02977 0.04693 1.10052 D22 3.10984 0.00013 0.01521 0.03103 0.04624 -3.12710 D23 2.09788 0.00009 0.02503 0.02616 0.05119 2.14907 D24 -2.08955 0.00008 0.02377 0.02650 0.05027 -2.03928 D25 -0.03330 0.00011 0.02183 0.02776 0.04959 0.01629 D26 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D27 0.00054 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D28 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D29 -3.13945 -0.00002 -0.00391 0.00011 -0.00380 3.13994 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159345 0.001800 NO RMS Displacement 0.055409 0.001200 NO Predicted change in Energy=-3.716242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513232 0.112138 0.259194 2 1 0 -1.548072 0.211835 1.330519 3 6 0 -0.735592 -1.073654 -0.253480 4 1 0 -1.213649 -1.989557 0.084082 5 1 0 -0.744384 -1.082098 -1.338262 6 6 0 -2.128165 0.994705 -0.497903 7 1 0 -2.112910 0.930151 -1.570068 8 1 0 -2.669919 1.821031 -0.078888 9 6 0 1.513716 0.105408 -0.259196 10 1 0 1.548999 0.204935 -1.330521 11 6 0 0.730813 -1.076911 0.253493 12 1 0 1.204794 -1.994932 -0.084058 13 1 0 0.739567 -1.085380 1.338275 14 6 0 2.132566 0.985241 0.497892 15 1 0 2.117023 0.920769 1.570058 16 1 0 2.677987 1.809147 0.078866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.507867 2.195827 0.000000 4 H 2.130149 2.551777 1.086906 0.000000 5 H 2.137567 3.072876 1.084851 1.751216 0.000000 6 C 1.315394 2.071840 2.505417 3.175037 2.633279 7 H 2.091640 3.041122 2.765076 3.474129 2.444533 8 H 2.091061 2.415467 3.485873 4.082629 3.704304 9 C 3.071023 3.451531 2.539607 3.456188 2.770121 10 H 3.451530 4.083262 2.830929 3.801200 2.629851 11 C 2.539607 2.830930 1.551571 2.154659 2.170234 12 H 3.456187 3.801199 2.154658 2.424287 2.491102 13 H 2.770121 2.629851 2.170234 2.491102 3.060388 14 C 3.756478 3.852080 3.609700 4.496422 3.990262 15 H 3.943476 3.740707 3.929431 4.665994 4.545047 16 H 4.525337 4.688029 4.480348 5.438291 4.698954 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073260 1.824156 0.000000 9 C 3.756478 3.943476 4.525337 0.000000 10 H 3.852080 3.740708 4.688029 1.076517 0.000000 11 C 3.609701 3.929431 4.480348 1.507868 2.195827 12 H 4.496422 4.665993 5.438290 2.130149 2.551776 13 H 3.990262 4.545047 4.698954 2.137568 3.072876 14 C 4.375560 4.722664 4.908674 1.315394 2.071840 15 H 4.722664 5.268094 5.142403 2.091641 3.041123 16 H 4.908674 5.142403 5.350245 2.091062 2.415468 11 12 13 14 15 11 C 0.000000 12 H 1.086905 0.000000 13 H 1.084851 1.751215 0.000000 14 C 2.505416 3.175036 2.633280 0.000000 15 H 2.765076 3.474129 2.444533 1.074216 0.000000 16 H 3.485873 4.082629 3.704304 1.073260 1.824157 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 -1.462305 -0.108176 -0.468465 2 1 0 -1.347082 -0.207788 -1.534153 3 6 0 -0.761464 1.075882 0.148375 4 1 0 -1.185557 1.992847 -0.252482 5 1 0 -0.921974 1.084338 1.221252 6 6 0 -2.179087 -0.989378 0.194837 7 1 0 -2.313897 -0.924865 1.258604 8 1 0 -2.658681 -1.814496 -0.296139 9 6 0 1.462305 -0.108177 0.468466 10 1 0 1.347082 -0.207788 1.534153 11 6 0 0.761465 1.075882 -0.148375 12 1 0 1.185557 1.992846 0.252482 13 1 0 0.921974 1.084339 -1.221252 14 6 0 2.179087 -0.989378 -0.194837 15 1 0 2.313896 -0.924865 -1.258605 16 1 0 2.658680 -1.814497 0.296138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224520 2.1935138 1.7868412 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 218.7654614888 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.005291 0.000000 Ang= 0.61 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=4722959. 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) = -231.691658985 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 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 0.000169066 -0.000181612 0.000191510 2 1 0.000112858 0.000087227 0.000238700 3 6 0.000289033 -0.000159149 -0.000044063 4 1 -0.000168699 -0.000020623 -0.000145709 5 1 0.000027327 0.000038702 -0.000059836 6 6 -0.000081616 0.000240445 -0.000003179 7 1 -0.000015588 0.000021128 -0.000289737 8 1 -0.000050622 -0.000026768 0.000027563 9 6 -0.000170041 -0.000181418 -0.000190912 10 1 -0.000112424 0.000087864 -0.000239062 11 6 -0.000290127 -0.000157198 0.000043954 12 1 0.000168931 -0.000021941 0.000145477 13 1 -0.000027086 0.000038910 0.000059996 14 6 0.000082971 0.000240721 0.000003570 15 1 0.000015678 0.000021018 0.000289134 16 1 0.000050340 -0.000027306 -0.000027406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290127 RMS 0.000143706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547310 RMS 0.000157093 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-05 DEPred=-3.72D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2920D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29951 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40100 Eigenvalues --- 0.62983 0.67086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00733048D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14475 -0.37616 0.23140 Iteration 1 RMS(Cart)= 0.00839560 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R6 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A5 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A6 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A8 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A9 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A18 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A20 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 1.10052 0.00008 0.00300 0.00976 0.01277 1.11329 D2 -3.12710 0.00009 0.00333 0.00889 0.01222 -3.11488 D3 -0.99431 -0.00001 0.00286 0.00884 0.01170 -0.98261 D4 -2.03928 0.00004 0.00203 0.01076 0.01279 -2.02649 D5 0.01629 0.00005 0.00236 0.00988 0.01224 0.02853 D6 2.14907 -0.00004 0.00188 0.00984 0.01172 2.16080 D7 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D8 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D9 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D10 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D11 -1.11654 -0.00001 0.00245 -0.00797 -0.00551 -1.12205 D12 3.06091 0.00003 0.00226 -0.00783 -0.00557 3.05534 D13 1.02080 -0.00007 0.00208 -0.00834 -0.00626 1.01454 D14 3.06091 0.00003 0.00226 -0.00783 -0.00557 3.05534 D15 0.95516 0.00007 0.00206 -0.00768 -0.00563 0.94954 D16 -1.08494 -0.00003 0.00188 -0.00820 -0.00632 -1.09126 D17 1.02080 -0.00007 0.00208 -0.00834 -0.00626 1.01454 D18 -1.08494 -0.00003 0.00188 -0.00820 -0.00632 -1.09126 D19 -3.12505 -0.00013 0.00171 -0.00872 -0.00701 -3.13206 D20 -0.99431 -0.00001 0.00286 0.00884 0.01170 -0.98261 D21 1.10052 0.00008 0.00300 0.00976 0.01277 1.11329 D22 -3.12710 0.00009 0.00333 0.00888 0.01222 -3.11488 D23 2.14907 -0.00004 0.00188 0.00984 0.01172 2.16080 D24 -2.03928 0.00004 0.00203 0.01076 0.01279 -2.02649 D25 0.01629 0.00005 0.00236 0.00988 0.01224 0.02853 D26 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D27 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D28 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D29 3.13994 -0.00003 0.00031 -0.00219 -0.00188 3.13807 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027263 0.001800 NO RMS Displacement 0.008401 0.001200 NO Predicted change in Energy=-4.938145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513482 0.113270 0.257191 2 1 0 -1.542526 0.216176 1.328606 3 6 0 -0.734365 -1.071376 -0.256495 4 1 0 -1.214553 -1.988145 0.075833 5 1 0 -0.739044 -1.076246 -1.341401 6 6 0 -2.136135 0.991368 -0.499161 7 1 0 -2.127337 0.923579 -1.571481 8 1 0 -2.679862 1.815972 -0.079258 9 6 0 1.513970 0.106539 -0.257192 10 1 0 1.543472 0.209301 -1.328609 11 6 0 0.729596 -1.074627 0.256508 12 1 0 1.205704 -1.993525 -0.075809 13 1 0 0.734254 -1.079505 1.341414 14 6 0 2.140520 0.981869 0.499149 15 1 0 2.131421 0.914133 1.571470 16 1 0 2.687908 1.804043 0.079236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.508072 2.196237 0.000000 4 H 2.130304 2.556567 1.086963 0.000000 5 H 2.137802 3.073251 1.084927 1.751062 0.000000 6 C 1.315607 2.072203 2.505745 3.171345 2.633678 7 H 2.092238 3.041862 2.765756 3.467702 2.445321 8 H 2.091132 2.415566 3.486137 4.079521 3.704687 9 C 3.070847 3.445134 2.538208 3.455929 2.765965 10 H 3.445134 4.072373 2.824554 3.795778 2.619671 11 C 2.538208 2.824554 1.551246 2.155662 2.170304 12 H 3.455929 3.795778 2.155661 2.425010 2.495029 13 H 2.765965 2.619671 2.170304 2.495029 3.060737 14 C 3.763607 3.852158 3.612725 4.500745 3.989406 15 H 3.956517 3.747535 3.936551 4.675007 4.548186 16 H 4.532335 4.688158 4.482489 5.441499 4.696624 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.763607 3.956517 4.532334 0.000000 10 H 3.852158 3.747535 4.688158 1.076737 0.000000 11 C 3.612725 3.936551 4.482489 1.508073 2.196237 12 H 4.500745 4.675007 5.441498 2.130304 2.556567 13 H 3.989406 4.548186 4.696624 2.137802 3.073251 14 C 4.391639 4.743997 4.926091 1.315606 2.072203 15 H 4.743997 5.292943 5.165913 2.092238 3.041863 16 H 4.926091 5.165914 5.370123 2.091132 2.415567 11 12 13 14 15 11 C 0.000000 12 H 1.086962 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505745 3.171345 2.633678 0.000000 15 H 2.765756 3.467702 2.445321 1.074497 0.000000 16 H 3.486137 4.079521 3.704687 1.073280 1.824385 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 -1.462235 -0.109295 -0.468395 2 1 0 -1.339901 -0.212129 -1.533206 3 6 0 -0.760871 1.073614 0.150554 4 1 0 -1.187295 1.991450 -0.245966 5 1 0 -0.918712 1.078488 1.223927 6 6 0 -2.187395 -0.986011 0.192159 7 1 0 -2.329978 -0.918249 1.254996 8 1 0 -2.668183 -1.809402 -0.300589 9 6 0 1.462235 -0.109295 0.468395 10 1 0 1.339901 -0.212129 1.533206 11 6 0 0.760871 1.073614 -0.150554 12 1 0 1.187295 1.991449 0.245966 13 1 0 0.918712 1.078488 -1.223927 14 6 0 2.187395 -0.986012 -0.192159 15 1 0 2.329978 -0.918249 -1.254996 16 1 0 2.668184 -1.809402 0.300588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477736 2.1837420 1.7825004 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 218.7038199941 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000484 0.000000 Ang= 0.06 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=4722959. 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) = -231.691665667 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 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 0.000034061 0.000024336 0.000008671 2 1 0.000071230 0.000028365 0.000064626 3 6 0.000180516 -0.000140912 0.000090526 4 1 -0.000072879 0.000001566 -0.000049262 5 1 0.000035654 0.000024315 -0.000001850 6 6 -0.000118976 0.000005983 0.000014613 7 1 0.000048060 0.000042401 -0.000073533 8 1 0.000019732 0.000013472 0.000007875 9 6 -0.000033981 0.000024213 -0.000008486 10 1 -0.000071107 0.000028747 -0.000064726 11 6 -0.000181274 -0.000139787 -0.000090588 12 1 0.000072974 0.000001081 0.000049198 13 1 -0.000035522 0.000024481 0.000001899 14 6 0.000119157 0.000005653 -0.000014498 15 1 -0.000047901 0.000042604 0.000073385 16 1 -0.000019743 0.000013482 -0.000007850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181274 RMS 0.000066669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000266981 RMS 0.000073168 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.68D-06 DEPred=-4.94D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3940D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21299 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.62691312D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13769 0.00451 -0.47969 0.33750 Iteration 1 RMS(Cart)= 0.00230276 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A9 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A18 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A19 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 1.11329 0.00003 0.00291 0.00103 0.00393 1.11722 D2 -3.11488 0.00006 0.00336 0.00056 0.00392 -3.11096 D3 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D4 -2.02649 0.00000 0.00125 0.00156 0.00281 -2.02367 D5 0.02853 0.00003 0.00171 0.00110 0.00280 0.03133 D6 2.16080 -0.00006 0.00083 0.00061 0.00145 2.16224 D7 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D8 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D9 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D10 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D11 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D12 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D13 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D14 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D15 0.94954 0.00004 -0.00051 0.00079 0.00028 0.94982 D16 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D17 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D18 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D19 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D20 -0.98261 -0.00003 0.00248 0.00008 0.00257 -0.98005 D21 1.11329 0.00003 0.00291 0.00103 0.00393 1.11722 D22 -3.11488 0.00006 0.00336 0.00056 0.00392 -3.11096 D23 2.16080 -0.00006 0.00083 0.00061 0.00145 2.16224 D24 -2.02649 0.00000 0.00125 0.00156 0.00281 -2.02367 D25 0.02853 0.00003 0.00171 0.00110 0.00280 0.03133 D26 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D27 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D28 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D29 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008534 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-1.349535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511611 0.113350 0.256795 2 1 0 -1.538010 0.217829 1.328216 3 6 0 -0.734107 -1.072653 -0.256772 4 1 0 -1.215981 -1.988870 0.074675 5 1 0 -0.738076 -1.076898 -1.341688 6 6 0 -2.134739 0.991384 -0.499346 7 1 0 -2.127203 0.923147 -1.571745 8 1 0 -2.676328 1.817284 -0.079197 9 6 0 1.512100 0.106627 -0.256796 10 1 0 1.538964 0.210974 -1.328218 11 6 0 0.729333 -1.075902 0.256785 12 1 0 1.207128 -1.994257 -0.074652 13 1 0 0.733283 -1.080152 1.341701 14 6 0 2.139125 0.981892 0.499334 15 1 0 2.131285 0.913702 1.571734 16 1 0 2.684379 1.805371 0.079176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508266 2.196312 0.000000 4 H 2.130703 2.558239 1.086974 0.000000 5 H 2.137801 3.073206 1.084932 1.751049 0.000000 6 C 1.315668 2.072306 2.506164 3.171046 2.634008 7 H 2.092434 3.042103 2.766421 3.467113 2.445972 8 H 2.091135 2.415540 3.486472 4.079595 3.704995 9 C 3.067026 3.439157 2.536956 3.455923 2.764238 10 H 3.439157 4.065029 2.821799 3.794357 2.616048 11 C 2.536956 2.821799 1.550937 2.156599 2.169886 12 H 3.455923 3.794357 2.156599 2.427712 2.496147 13 H 2.764238 2.616048 2.169886 2.496147 3.060307 14 C 3.760460 3.846057 3.612245 4.501388 3.988265 15 H 3.954784 3.742629 3.936942 4.676569 4.547938 16 H 4.527782 4.680701 4.481287 5.441424 4.694627 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 3.760460 3.954784 4.527782 0.000000 10 H 3.846058 3.742629 4.680701 1.076826 0.000000 11 C 3.612245 3.936942 4.481287 1.508266 2.196313 12 H 4.501388 4.676569 5.441424 2.130703 2.558239 13 H 3.988265 4.547939 4.694627 2.137801 3.073206 14 C 4.389005 4.742823 4.921500 1.315668 2.072306 15 H 4.742822 5.293039 5.162865 2.092434 3.042103 16 H 4.921499 5.162865 5.363059 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 H 1.086974 0.000000 13 H 1.084932 1.751049 0.000000 14 C 2.506164 3.171046 2.634008 0.000000 15 H 2.766421 3.467113 2.445972 1.074594 0.000000 16 H 3.486472 4.079596 3.704995 1.073291 1.824477 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 -1.460212 -0.109634 -0.468447 2 1 0 -1.334745 -0.214048 -1.532830 3 6 0 -0.760725 1.074635 0.150496 4 1 0 -1.188750 1.991923 -0.245598 5 1 0 -0.918386 1.078882 1.223902 6 6 0 -2.186133 -0.986286 0.191479 7 1 0 -2.330491 -0.918072 1.254145 8 1 0 -2.664532 -1.810977 -0.301443 9 6 0 1.460212 -0.109634 0.468447 10 1 0 1.334746 -0.214047 1.532830 11 6 0 0.760725 1.074635 -0.150496 12 1 0 1.188751 1.991923 0.245598 13 1 0 0.918387 1.078882 -1.223902 14 6 0 2.186133 -0.986286 -0.191479 15 1 0 2.330490 -0.918072 -1.254145 16 1 0 2.664532 -1.810977 0.301443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429642 2.1870288 1.7840769 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 218.7375970839 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000189 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000021391 0.000030561 0.000009436 2 1 0.000006378 -0.000008964 0.000002275 3 6 0.000047419 -0.000021779 -0.000011066 4 1 0.000014080 0.000013067 0.000010028 5 1 0.000002221 -0.000001871 -0.000010961 6 6 0.000026286 0.000001671 -0.000005410 7 1 -0.000009115 -0.000002170 0.000002260 8 1 -0.000004051 -0.000010654 0.000000974 9 6 0.000021513 0.000030445 -0.000009442 10 1 -0.000006421 -0.000008939 -0.000002257 11 6 -0.000047491 -0.000021561 0.000011043 12 1 -0.000014031 0.000013135 -0.000010017 13 1 -0.000002230 -0.000001860 0.000010954 14 6 -0.000026299 0.000001805 0.000005415 15 1 0.000009111 -0.000002218 -0.000002247 16 1 0.000004021 -0.000010668 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047491 RMS 0.000015805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057524 RMS 0.000010091 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5127D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31575 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68295039D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88876 0.14250 -0.00095 -0.07228 0.04197 Iteration 1 RMS(Cart)= 0.00082592 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A2 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D2 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D3 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D4 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D5 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D6 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D7 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D8 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D9 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D10 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D11 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D12 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D13 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D14 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D15 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D16 -1.09173 0.00000 0.00037 0.00046 0.00082 -1.09091 D17 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D18 -1.09173 0.00000 0.00037 0.00046 0.00082 -1.09091 D19 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13251 D20 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D21 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D22 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D23 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D24 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D25 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D26 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D27 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D28 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D29 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002409 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.563966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511389 0.113720 0.256549 2 1 0 -1.537090 0.218843 1.327925 3 6 0 -0.734054 -1.072541 -0.256748 4 1 0 -1.215949 -1.988572 0.075128 5 1 0 -0.738102 -1.077179 -1.341677 6 6 0 -2.135168 0.991124 -0.499773 7 1 0 -2.128477 0.922107 -1.572125 8 1 0 -2.676793 1.817073 -0.079787 9 6 0 1.511880 0.106998 -0.256550 10 1 0 1.538048 0.211992 -1.327928 11 6 0 0.729280 -1.075790 0.256761 12 1 0 1.207098 -1.993958 -0.075104 13 1 0 0.733307 -1.080433 1.341690 14 6 0 2.139552 0.981630 0.499761 15 1 0 2.132555 0.912656 1.572114 16 1 0 2.684844 1.805158 0.079766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079337 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063258 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845178 3.612414 4.501311 3.988795 15 H 3.955672 3.742632 3.937410 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955672 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 3.612414 3.937410 4.481435 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988795 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744717 4.922502 1.315660 2.072341 15 H 4.744716 5.295539 5.164938 2.092448 3.042139 16 H 4.922502 5.164938 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -1.459917 -0.109956 -0.468518 2 1 0 -1.333515 -0.215016 -1.532728 3 6 0 -0.760705 1.074571 0.150300 4 1 0 -1.188598 1.991672 -0.246323 5 1 0 -0.918699 1.079212 1.223671 6 6 0 -2.186663 -0.985976 0.191324 7 1 0 -2.332100 -0.916981 1.253791 8 1 0 -2.665005 -1.810717 -0.301554 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333515 -0.215015 1.532728 11 6 0 0.760705 1.074571 -0.150300 12 1 0 1.188598 1.991672 0.246323 13 1 0 0.918699 1.079212 -1.223671 14 6 0 2.186663 -0.985977 -0.191324 15 1 0 2.332100 -0.916981 -1.253791 16 1 0 2.665005 -1.810717 0.301554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446587 2.1866100 1.7839108 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 218.7382877424 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000014618 0.000007151 -0.000002992 2 1 0.000003527 -0.000002607 -0.000001130 3 6 0.000009263 -0.000004978 0.000002041 4 1 -0.000004072 0.000001330 0.000000555 5 1 -0.000001416 0.000001261 0.000002364 6 6 -0.000005307 -0.000006960 0.000000129 7 1 0.000002305 0.000001713 0.000001498 8 1 0.000002856 0.000003106 -0.000000022 9 6 0.000014649 0.000007079 0.000002992 10 1 -0.000003540 -0.000002589 0.000001131 11 6 -0.000009283 -0.000004928 -0.000002044 12 1 0.000004077 0.000001314 -0.000000554 13 1 0.000001419 0.000001253 -0.000002362 14 6 0.000005285 -0.000006990 -0.000000129 15 1 -0.000002301 0.000001725 -0.000001497 16 1 -0.000002845 0.000003121 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014649 RMS 0.000004751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010279 RMS 0.000003238 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20600 0.21963 Eigenvalues --- 0.22000 0.22801 0.28646 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61204660D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84592 0.15561 -0.00229 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009059 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D2 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D3 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D4 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D5 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D6 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D7 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D8 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D9 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D10 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D12 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 -3.13251 0.00000 0.00006 -0.00005 0.00001 -3.13251 D20 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D21 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D22 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D23 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D24 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D27 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D28 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D29 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.413366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9105 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8382 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.7198 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.3267 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.8392 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 58.1754 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) 54.4705 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -62.5047 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 58.1754 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -62.5047 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.9105 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511389 0.113720 0.256549 2 1 0 -1.537090 0.218843 1.327925 3 6 0 -0.734054 -1.072541 -0.256748 4 1 0 -1.215949 -1.988572 0.075128 5 1 0 -0.738102 -1.077179 -1.341677 6 6 0 -2.135168 0.991124 -0.499773 7 1 0 -2.128477 0.922107 -1.572125 8 1 0 -2.676793 1.817073 -0.079787 9 6 0 1.511880 0.106998 -0.256550 10 1 0 1.538048 0.211992 -1.327928 11 6 0 0.729280 -1.075790 0.256761 12 1 0 1.207098 -1.993958 -0.075104 13 1 0 0.733307 -1.080433 1.341690 14 6 0 2.139552 0.981630 0.499761 15 1 0 2.132555 0.912656 1.572114 16 1 0 2.684844 1.805158 0.079766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079337 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063258 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845178 3.612414 4.501311 3.988795 15 H 3.955672 3.742632 3.937410 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955672 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 3.612414 3.937410 4.481435 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988795 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744717 4.922502 1.315660 2.072341 15 H 4.744716 5.295539 5.164938 2.092448 3.042139 16 H 4.922502 5.164938 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -1.459917 -0.109956 -0.468518 2 1 0 -1.333515 -0.215016 -1.532728 3 6 0 -0.760705 1.074571 0.150300 4 1 0 -1.188598 1.991672 -0.246323 5 1 0 -0.918699 1.079212 1.223671 6 6 0 -2.186663 -0.985976 0.191324 7 1 0 -2.332100 -0.916981 1.253791 8 1 0 -2.665005 -1.810717 -0.301554 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333515 -0.215015 1.532728 11 6 0 0.760705 1.074571 -0.150300 12 1 0 1.188598 1.991672 0.246323 13 1 0 0.918699 1.079212 -1.223671 14 6 0 2.186663 -0.985977 -0.191324 15 1 0 2.332100 -0.916981 -1.253791 16 1 0 2.665005 -1.810717 0.301554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446587 2.1866100 1.7839108 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 12 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 -0.090307 0.003923 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 -0.000024 3 C -0.001964 0.002631 -0.090307 -0.000404 0.248416 -0.045026 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.045026 -0.001409 5 H 0.002358 0.000056 -0.001258 0.001946 -0.041200 -0.001294 6 C 0.399978 0.396374 0.000696 0.000060 0.000848 -0.000049 7 H 0.472004 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266748 0.398152 0.267077 -0.048813 10 H 0.000028 0.000001 0.398152 0.461019 -0.041260 -0.000154 11 C 0.000001 -0.000071 0.267077 -0.041260 5.458653 0.387702 12 H 0.000000 0.000001 -0.048813 -0.000154 0.387702 0.503809 13 H 0.000004 0.000001 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000000 0.000004 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C -0.041200 0.000848 0.000001 -0.000071 4 H -0.001294 -0.000049 0.000000 0.000001 5 H 0.002908 0.000080 0.000004 0.000001 6 C 0.000080 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1546 YYYY= -250.2973 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4502 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382877424D+02 E-N=-9.757276555483D+02 KE= 2.312793206350D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|ETZ13|26-Jan-2016| 0||# opt freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C, -1.5113886445,0.1137198156,0.2565490099|H,-1.5370895666,0.2188428844,1 .327925|C,-0.7340540518,-1.0725410726,-0.2567478956|H,-1.2159490889,-1 .9885716255,0.0751281487|H,-0.7381017484,-1.0771791214,-1.3416771321|C ,-2.1351678549,0.9911240424,-0.4997728526|H,-2.1284773179,0.9221072095 ,-1.5721254063|H,-2.6767933774,1.8170728019,-0.0797872209|C,1.51187954 31,0.1069975402,-0.2565502478|H,1.5380476177,0.2119923432,-1.327927508 3|C,0.7292797542,-1.0757902531,0.2567608835|H,1.2070982885,-1.99395775 33,-0.0751041564|H,0.7333068419,-1.0804332051,1.3416901735|C,2.1395524 656,0.9816296174,0.4997611116|H,2.1325551361,0.9126561427,1.572114496| H,2.6848440033,1.8051576338,0.0797655968||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.691667|RMSD=4.760e-009|RMSF=4.751e-006|Dipole=-0.000332 7,-0.149726,0.0000009|Quadrupole=-2.2072846,0.3270689,1.8802158,0.0056 318,-0.1187466,0.0002735|PG=C01 [X(C6H10)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 12:34:56 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5113886445,0.1137198156,0.2565490099 H,0,-1.5370895666,0.2188428844,1.327925 C,0,-0.7340540518,-1.0725410726,-0.2567478956 H,0,-1.2159490889,-1.9885716255,0.0751281487 H,0,-0.7381017484,-1.0771791214,-1.3416771321 C,0,-2.1351678549,0.9911240424,-0.4997728526 H,0,-2.1284773179,0.9221072095,-1.5721254063 H,0,-2.6767933774,1.8170728019,-0.0797872209 C,0,1.5118795431,0.1069975402,-0.2565502478 H,0,1.5380476177,0.2119923432,-1.3279275083 C,0,0.7292797542,-1.0757902531,0.2567608835 H,0,1.2070982885,-1.9939577533,-0.0751041564 H,0,0.7333068419,-1.0804332051,1.3416901735 C,0,2.1395524656,0.9816296174,0.4997611116 H,0,2.1325551361,0.9126561427,1.572114496 H,0,2.6848440033,1.8051576338,0.0797655968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.087 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0849 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5508 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0746 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0733 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.5083 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3157 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.087 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0733 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3201 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.7048 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.9751 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.2943 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.9836 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 112.0405 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.4615 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 108.389 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 109.5498 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.8623 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.8382 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.2993 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 115.3201 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 119.7048 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 124.9751 calculate D2E/DX2 analytically ! ! A16 A(3,11,9) 112.0405 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 108.389 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 109.5498 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 109.2943 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 109.9836 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 107.4615 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 121.8623 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 121.8382 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2993 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 64.0448 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -178.2065 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -56.1091 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -115.9105 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 1.8382 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 123.9356 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 179.7198 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -0.1143 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -0.3267 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 179.8392 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,9) -64.1694 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,12) 175.1506 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,13) 58.1754 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,9) 175.1506 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,12) 54.4705 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,13) -62.5047 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,9) 58.1754 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,12) -62.5047 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,13) -179.4799 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) -56.1091 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,12) 64.0448 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,13) -178.2065 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,3) 123.9356 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,12) -115.9105 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,13) 1.8382 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,15) 179.7198 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,16) -0.1143 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) -0.3267 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) 179.8392 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511389 0.113720 0.256549 2 1 0 -1.537090 0.218843 1.327925 3 6 0 -0.734054 -1.072541 -0.256748 4 1 0 -1.215949 -1.988572 0.075128 5 1 0 -0.738102 -1.077179 -1.341677 6 6 0 -2.135168 0.991124 -0.499773 7 1 0 -2.128477 0.922107 -1.572125 8 1 0 -2.676793 1.817073 -0.079787 9 6 0 1.511880 0.106998 -0.256550 10 1 0 1.538048 0.211992 -1.327928 11 6 0 0.729280 -1.075790 0.256761 12 1 0 1.207098 -1.993958 -0.075104 13 1 0 0.733307 -1.080433 1.341690 14 6 0 2.139552 0.981630 0.499761 15 1 0 2.132555 0.912656 1.572114 16 1 0 2.684844 1.805158 0.079766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079337 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063258 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845178 3.612414 4.501311 3.988795 15 H 3.955672 3.742632 3.937410 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955672 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 3.612414 3.937410 4.481435 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988795 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744717 4.922502 1.315660 2.072341 15 H 4.744716 5.295539 5.164938 2.092448 3.042139 16 H 4.922502 5.164938 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -1.459917 -0.109956 -0.468518 2 1 0 -1.333515 -0.215016 -1.532728 3 6 0 -0.760705 1.074571 0.150300 4 1 0 -1.188598 1.991672 -0.246323 5 1 0 -0.918699 1.079212 1.223671 6 6 0 -2.186663 -0.985976 0.191324 7 1 0 -2.332100 -0.916981 1.253791 8 1 0 -2.665005 -1.810717 -0.301554 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333515 -0.215015 1.532728 11 6 0 0.760705 1.074571 -0.150300 12 1 0 1.188598 1.991672 0.246323 13 1 0 0.918699 1.079212 -1.223671 14 6 0 2.186663 -0.985977 -0.191324 15 1 0 2.332100 -0.916981 -1.253791 16 1 0 2.665005 -1.810717 0.301554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446587 2.1866100 1.7839108 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 218.7382877424 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\HF_CHAIR_IRC_2_check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 7.57D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.75D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-04 6.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-06 5.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.62D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 12 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 -0.090307 0.003923 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 -0.000024 3 C -0.001964 0.002631 -0.090307 -0.000404 0.248416 -0.045026 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.045026 -0.001409 5 H 0.002358 0.000056 -0.001258 0.001946 -0.041200 -0.001294 6 C 0.399978 0.396374 0.000696 0.000060 0.000848 -0.000049 7 H 0.472004 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266748 0.398152 0.267077 -0.048813 10 H 0.000028 0.000001 0.398152 0.461019 -0.041260 -0.000154 11 C 0.000001 -0.000071 0.267077 -0.041260 5.458653 0.387702 12 H 0.000000 0.000001 -0.048813 -0.000154 0.387702 0.503809 13 H 0.000004 0.000001 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000000 0.000004 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C -0.041200 0.000848 0.000001 -0.000071 4 H -0.001294 -0.000049 0.000000 0.000001 5 H 0.002908 0.000080 0.000004 0.000001 6 C 0.000080 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.020263 14 C -0.007480 APT charges: 1 1 C 0.012785 2 H 0.013574 3 C 0.101869 4 H -0.042521 5 H -0.020669 6 C -0.133329 7 H 0.035500 8 H 0.032792 9 C 0.012785 10 H 0.013574 11 C 0.101869 12 H -0.042521 13 H -0.020669 14 C -0.133329 15 H 0.035500 16 H 0.032792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026359 3 C 0.038679 6 C -0.065038 9 C 0.026359 11 C 0.038679 14 C -0.065038 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1546 YYYY= -250.2973 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4502 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382877424D+02 E-N=-9.757276559600D+02 KE= 2.312793207868D+02 Exact polarizability: 54.740 0.000 59.713 -9.368 0.000 53.751 Approx polarizability: 40.417 0.000 50.329 -8.594 0.000 50.306 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3074 -0.8741 -0.0002 0.0004 0.0005 1.4069 Low frequencies --- 63.6547 98.2279 113.3915 Diagonal vibrational polarizability: 4.0511173 2.1095769 0.7110495 Diagonal vibrational hyperpolarizability: -0.0000196 -89.2447217 -0.0000114 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 63.6547 98.2279 113.3915 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 -0.12 0.12 -0.02 0.13 -0.07 0.00 2 1 -0.20 0.26 -0.07 -0.37 0.27 -0.07 0.27 -0.25 0.04 3 6 0.00 0.04 0.02 -0.02 0.07 -0.03 -0.02 0.07 -0.10 4 1 0.00 0.06 0.09 0.05 0.10 -0.02 0.00 -0.01 -0.29 5 1 0.04 -0.03 0.03 -0.01 0.08 -0.03 -0.16 0.22 -0.12 6 6 0.21 -0.11 -0.03 0.13 -0.03 0.05 0.11 0.00 0.07 7 1 0.41 -0.29 0.01 0.39 -0.18 0.09 -0.03 0.18 0.04 8 1 0.21 -0.08 -0.07 0.08 -0.01 0.06 0.23 -0.13 0.16 9 6 0.01 0.08 0.03 -0.12 -0.12 -0.02 -0.13 -0.07 0.00 10 1 0.20 0.26 0.07 -0.37 -0.27 -0.07 -0.27 -0.25 -0.04 11 6 0.00 0.04 -0.02 -0.02 -0.07 -0.03 0.02 0.07 0.10 12 1 0.00 0.06 -0.09 0.05 -0.10 -0.02 0.00 -0.01 0.29 13 1 -0.04 -0.03 -0.03 -0.01 -0.08 -0.03 0.16 0.22 0.12 14 6 -0.21 -0.11 0.03 0.13 0.03 0.05 -0.11 0.00 -0.07 15 1 -0.41 -0.29 -0.01 0.39 0.18 0.09 0.03 0.18 -0.04 16 1 -0.21 -0.08 0.07 0.08 0.01 0.06 -0.23 -0.13 -0.16 4 5 6 A A A Frequencies -- 289.7653 386.6374 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.10 0.03 0.06 0.06 -0.07 0.01 0.12 2 1 0.37 -0.03 0.13 0.27 -0.04 0.10 -0.07 0.03 0.11 3 6 0.03 0.03 0.14 -0.07 0.13 0.01 -0.04 0.10 -0.03 4 1 -0.10 0.03 0.27 0.06 0.09 -0.22 0.02 0.02 -0.28 5 1 0.21 -0.08 0.16 -0.17 0.33 -0.01 -0.10 0.37 -0.04 6 6 0.01 -0.02 -0.06 0.03 -0.02 -0.04 -0.07 -0.11 -0.03 7 1 -0.25 -0.03 -0.10 -0.24 0.02 -0.08 -0.20 -0.31 -0.03 8 1 0.17 -0.04 -0.19 0.30 -0.13 -0.12 0.05 -0.07 -0.23 9 6 -0.13 0.00 -0.10 0.03 -0.06 0.06 0.07 0.01 -0.12 10 1 -0.37 -0.03 -0.13 0.27 0.04 0.10 0.07 0.03 -0.11 11 6 -0.03 0.03 -0.14 -0.07 -0.13 0.01 0.04 0.10 0.03 12 1 0.10 0.03 -0.27 0.06 -0.09 -0.22 -0.02 0.02 0.28 13 1 -0.21 -0.08 -0.16 -0.17 -0.33 -0.01 0.10 0.37 0.04 14 6 -0.01 -0.02 0.06 0.03 0.02 -0.04 0.07 -0.11 0.03 15 1 0.25 -0.03 0.10 -0.24 -0.02 -0.08 0.20 -0.31 0.03 16 1 -0.17 -0.04 0.19 0.30 0.13 -0.12 -0.05 -0.07 0.23 7 8 9 A A A Frequencies -- 483.6841 683.0917 729.2822 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.11 0.12 -0.04 0.05 -0.09 0.03 0.00 2 1 0.19 -0.09 -0.08 -0.14 0.16 0.00 0.08 -0.16 0.04 3 6 -0.12 -0.01 0.05 0.05 -0.02 -0.01 0.07 0.01 -0.04 4 1 -0.12 0.06 0.22 -0.02 -0.12 -0.17 0.05 0.13 0.26 5 1 -0.14 -0.24 0.04 0.00 0.13 -0.02 0.28 -0.21 0.00 6 6 0.08 0.10 0.03 0.00 0.03 -0.01 -0.02 -0.04 0.01 7 1 0.05 0.39 0.00 0.24 -0.21 0.04 -0.26 0.06 -0.03 8 1 0.18 -0.09 0.26 -0.38 0.33 -0.14 0.32 -0.25 0.03 9 6 0.02 -0.02 -0.11 -0.12 -0.04 -0.05 -0.09 -0.03 0.00 10 1 0.19 0.09 -0.08 0.14 0.16 0.00 0.08 0.16 0.04 11 6 -0.12 0.01 0.05 -0.05 -0.02 0.01 0.07 -0.01 -0.04 12 1 -0.12 -0.06 0.22 0.02 -0.12 0.17 0.05 -0.13 0.26 13 1 -0.14 0.24 0.04 0.00 0.13 0.02 0.28 0.21 0.00 14 6 0.08 -0.10 0.03 0.00 0.03 0.01 -0.02 0.04 0.01 15 1 0.05 -0.39 0.00 -0.24 -0.21 -0.04 -0.26 -0.06 -0.03 16 1 0.18 0.09 0.26 0.38 0.33 0.14 0.32 0.25 0.03 10 11 12 A A A Frequencies -- 878.1898 928.9991 1050.9522 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7785 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.07 0.06 0.06 0.10 -0.01 0.00 -0.01 2 1 0.10 0.05 0.09 -0.02 0.02 0.09 0.15 0.24 -0.01 3 6 0.08 -0.17 -0.03 -0.09 -0.05 -0.11 -0.04 -0.03 0.10 4 1 0.38 -0.13 -0.27 -0.33 -0.04 0.18 0.04 -0.12 -0.22 5 1 -0.02 0.12 -0.05 0.21 -0.24 -0.06 -0.06 0.33 0.10 6 6 0.04 0.06 0.00 0.04 0.06 0.02 -0.01 -0.02 -0.05 7 1 -0.17 -0.02 -0.03 -0.11 -0.21 0.01 0.19 0.27 -0.03 8 1 0.33 -0.02 -0.15 0.09 0.22 -0.29 -0.10 -0.15 0.27 9 6 0.02 0.12 -0.07 0.06 -0.06 0.10 0.01 0.00 0.01 10 1 -0.10 0.05 -0.09 -0.02 -0.02 0.09 -0.15 0.24 0.01 11 6 -0.08 -0.17 0.03 -0.09 0.05 -0.11 0.04 -0.03 -0.10 12 1 -0.38 -0.13 0.27 -0.33 0.04 0.18 -0.04 -0.12 0.22 13 1 0.02 0.12 0.05 0.21 0.24 -0.06 0.06 0.33 -0.10 14 6 -0.04 0.06 0.00 0.04 -0.06 0.02 0.01 -0.02 0.05 15 1 0.17 -0.02 0.03 -0.11 0.21 0.01 -0.19 0.27 0.03 16 1 -0.33 -0.02 0.15 0.09 -0.22 -0.29 0.10 -0.15 -0.27 13 14 15 A A A Frequencies -- 1072.5000 1077.2829 1108.3353 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2242 0.5963 100.8388 Raman Activ -- 1.3666 13.0274 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.02 -0.03 -0.04 -0.05 0.01 -0.01 0.00 2 1 0.05 -0.09 -0.01 0.02 -0.09 -0.05 0.21 -0.17 0.04 3 6 -0.03 0.17 -0.02 0.27 0.09 -0.02 -0.01 0.03 0.00 4 1 -0.02 0.30 0.30 0.35 0.14 0.02 -0.01 0.05 0.06 5 1 0.22 -0.12 0.03 0.37 0.17 -0.01 0.02 -0.02 0.00 6 6 0.01 -0.06 0.00 -0.05 -0.06 -0.02 -0.08 0.05 -0.01 7 1 0.03 0.02 0.00 0.10 0.06 0.00 0.48 -0.34 0.09 8 1 -0.42 0.17 0.03 -0.06 -0.19 0.20 0.19 -0.14 0.04 9 6 0.04 0.06 -0.02 0.03 -0.04 0.05 0.01 0.01 0.00 10 1 0.05 0.09 -0.01 -0.02 -0.09 0.05 0.21 0.17 0.04 11 6 -0.03 -0.17 -0.02 -0.27 0.09 0.02 -0.01 -0.03 0.00 12 1 -0.02 -0.30 0.30 -0.35 0.14 -0.02 -0.01 -0.05 0.06 13 1 0.22 0.12 0.03 -0.37 0.17 0.01 0.02 0.02 0.00 14 6 0.01 0.06 0.00 0.05 -0.06 0.02 -0.08 -0.05 -0.01 15 1 0.03 -0.02 0.00 -0.10 0.06 0.00 0.48 0.34 0.09 16 1 -0.42 -0.17 0.03 0.06 -0.19 -0.20 0.19 0.14 0.04 16 17 18 A A A Frequencies -- 1110.6951 1158.9408 1163.0742 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.02 0.04 -0.06 0.04 -0.01 2 1 0.16 -0.12 0.03 -0.14 0.40 -0.02 0.46 -0.31 0.09 3 6 -0.01 0.00 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.01 4 1 -0.04 -0.01 0.01 -0.17 -0.04 0.02 0.07 0.04 0.02 5 1 -0.03 -0.01 0.00 0.28 0.08 0.03 -0.04 0.02 0.00 6 6 -0.08 0.06 -0.01 -0.04 -0.01 -0.05 0.04 -0.03 0.01 7 1 0.46 -0.33 0.09 0.11 0.23 -0.04 0.13 -0.08 0.02 8 1 0.29 -0.18 0.04 0.10 -0.25 0.24 -0.32 0.21 -0.05 9 6 -0.01 0.00 0.00 0.05 0.02 0.04 0.06 0.04 0.01 10 1 -0.16 -0.12 -0.03 -0.14 -0.40 -0.02 -0.46 -0.31 -0.09 11 6 0.01 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 12 1 0.04 -0.01 -0.01 -0.17 0.04 0.02 -0.07 0.04 -0.02 13 1 0.03 -0.01 0.00 0.28 -0.08 0.03 0.04 0.02 0.00 14 6 0.08 0.06 0.01 -0.04 0.01 -0.05 -0.04 -0.03 -0.01 15 1 -0.46 -0.33 -0.09 0.11 -0.23 -0.04 -0.13 -0.08 -0.02 16 1 -0.29 -0.18 -0.04 0.10 0.25 0.24 0.32 0.21 0.05 19 20 21 A A A Frequencies -- 1181.0190 1306.2949 1376.2672 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.03 -0.02 -0.06 -0.11 0.05 -0.02 0.01 2 1 0.49 -0.03 0.11 -0.18 -0.27 -0.11 -0.04 0.05 -0.01 3 6 0.00 -0.05 -0.01 0.01 0.01 0.14 -0.06 0.00 0.02 4 1 -0.11 -0.11 -0.05 0.10 -0.06 -0.14 0.58 0.34 0.10 5 1 0.17 0.11 0.01 -0.07 0.30 0.12 -0.12 -0.06 0.01 6 6 0.03 -0.04 -0.03 0.03 0.05 0.05 -0.02 -0.01 0.00 7 1 0.18 0.15 -0.02 -0.18 -0.23 0.03 0.02 -0.04 0.01 8 1 -0.30 0.06 0.12 0.16 0.15 -0.25 -0.05 0.00 0.03 9 6 -0.06 -0.07 0.03 0.02 -0.06 0.11 -0.05 -0.02 -0.01 10 1 0.49 0.03 0.11 0.18 -0.27 0.11 0.04 0.05 0.01 11 6 0.00 0.05 -0.01 -0.01 0.01 -0.14 0.06 0.00 -0.02 12 1 -0.11 0.11 -0.05 -0.10 -0.06 0.14 -0.58 0.34 -0.10 13 1 0.17 -0.11 0.01 0.07 0.30 -0.12 0.12 -0.06 -0.01 14 6 0.03 0.04 -0.03 -0.03 0.05 -0.05 0.02 -0.01 0.00 15 1 0.18 -0.15 -0.02 0.18 -0.23 -0.03 -0.02 -0.04 -0.01 16 1 -0.30 -0.06 0.12 -0.16 0.15 0.25 0.05 0.00 -0.03 22 23 24 A A A Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4599 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.07 0.01 0.00 -0.06 0.01 -0.01 -0.06 2 1 -0.01 -0.09 -0.07 0.34 0.47 -0.07 0.35 0.49 -0.07 3 6 -0.02 0.01 0.06 0.03 0.01 0.00 -0.01 -0.01 -0.02 4 1 -0.20 -0.13 -0.06 -0.04 -0.02 0.00 0.13 0.06 -0.01 5 1 0.45 0.36 0.13 -0.19 -0.08 -0.03 0.01 -0.05 -0.02 6 6 0.02 0.04 0.03 -0.02 -0.02 0.08 -0.02 -0.01 0.08 7 1 -0.07 -0.09 0.01 -0.19 -0.25 0.07 -0.17 -0.24 0.08 8 1 0.10 0.10 -0.16 0.00 -0.01 0.03 0.00 0.01 0.01 9 6 -0.03 0.04 -0.07 -0.01 0.00 0.06 0.01 0.01 -0.06 10 1 -0.01 0.09 -0.07 -0.34 0.47 0.07 0.35 -0.49 -0.07 11 6 -0.02 -0.01 0.06 -0.03 0.01 0.00 -0.01 0.01 -0.02 12 1 -0.20 0.13 -0.06 0.04 -0.02 0.00 0.13 -0.06 -0.01 13 1 0.45 -0.36 0.13 0.19 -0.08 0.03 0.01 0.05 -0.02 14 6 0.02 -0.04 0.03 0.02 -0.02 -0.08 -0.02 0.01 0.08 15 1 -0.07 0.09 0.01 0.19 -0.25 -0.07 -0.17 0.24 0.08 16 1 0.10 -0.10 -0.16 0.00 -0.01 -0.03 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1484.1479 1511.4929 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 -0.01 0.02 -0.03 -0.04 -0.06 0.02 2 1 0.13 0.15 -0.03 0.06 0.04 -0.03 0.10 0.16 0.02 3 6 -0.07 -0.02 -0.05 0.08 0.08 0.01 0.02 0.00 -0.01 4 1 0.04 0.06 0.01 -0.57 -0.24 -0.04 -0.01 0.07 0.17 5 1 0.62 0.20 0.05 -0.24 -0.12 -0.03 -0.16 0.09 -0.03 6 6 0.00 0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.02 7 1 -0.01 -0.04 0.02 -0.09 -0.09 0.01 0.23 0.34 0.01 8 1 0.04 0.06 -0.09 -0.02 -0.04 0.06 0.18 0.15 -0.40 9 6 0.01 -0.03 0.03 -0.01 -0.02 -0.03 0.04 -0.06 -0.02 10 1 -0.13 0.15 0.03 0.06 -0.04 -0.03 -0.10 0.16 -0.02 11 6 0.07 -0.02 0.05 0.08 -0.08 0.01 -0.02 0.00 0.01 12 1 -0.04 0.06 -0.01 -0.57 0.24 -0.04 0.01 0.07 -0.17 13 1 -0.62 0.20 -0.05 -0.24 0.12 -0.03 0.16 0.09 0.03 14 6 0.00 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.02 15 1 0.01 -0.04 -0.02 -0.09 0.09 0.01 -0.23 0.34 -0.01 16 1 -0.04 0.06 0.09 -0.02 0.04 0.06 -0.18 0.15 0.40 28 29 30 A A A Frequencies -- 1617.6881 1645.5743 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8096 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.02 0.01 0.00 0.00 0.02 0.01 0.00 2 1 -0.11 -0.18 -0.02 0.00 0.02 -0.01 -0.05 -0.04 0.00 3 6 -0.02 -0.02 0.01 0.02 -0.04 -0.03 0.01 -0.05 -0.03 4 1 0.03 -0.02 -0.05 -0.11 0.13 0.46 -0.12 0.11 0.44 5 1 0.11 0.05 0.02 -0.21 0.45 -0.05 -0.14 0.46 -0.04 6 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.24 -0.36 -0.02 -0.02 -0.02 0.00 -0.08 -0.10 -0.01 8 1 -0.19 -0.16 0.43 -0.01 -0.01 0.02 -0.05 -0.05 0.13 9 6 0.05 -0.07 -0.02 0.01 0.00 0.00 -0.02 0.01 0.00 10 1 -0.11 0.18 -0.02 0.00 -0.02 -0.01 0.05 -0.04 0.00 11 6 -0.02 0.02 0.01 0.02 0.04 -0.03 -0.01 -0.05 0.03 12 1 0.03 0.02 -0.05 -0.11 -0.13 0.46 0.12 0.11 -0.44 13 1 0.11 -0.05 0.02 -0.21 -0.45 -0.05 0.14 0.46 0.04 14 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 -0.24 0.36 -0.02 -0.02 0.02 0.00 0.08 -0.10 0.01 16 1 -0.19 0.16 0.43 -0.01 0.01 0.02 0.05 -0.05 -0.13 31 32 33 A A A Frequencies -- 1858.1658 1858.6693 3184.3026 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7256 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2072 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.20 -0.10 0.16 0.20 -0.10 0.00 0.00 0.00 2 1 -0.13 -0.23 -0.13 -0.13 -0.22 -0.13 0.00 0.00 0.00 3 6 -0.02 -0.02 0.01 -0.02 -0.03 0.01 0.02 -0.04 0.00 4 1 -0.05 -0.06 -0.05 -0.06 -0.06 -0.02 -0.24 0.54 -0.24 5 1 0.09 0.07 0.02 0.06 0.10 0.01 -0.04 -0.01 0.30 6 6 -0.14 -0.17 0.12 -0.14 -0.17 0.12 0.00 0.00 0.00 7 1 0.17 0.29 0.17 0.17 0.29 0.17 0.00 0.00 -0.01 8 1 0.03 -0.04 -0.33 0.03 -0.05 -0.33 0.00 0.00 0.00 9 6 0.15 -0.20 -0.10 -0.16 0.20 0.10 0.00 0.00 0.00 10 1 -0.13 0.23 -0.13 0.13 -0.22 0.13 0.00 0.00 0.00 11 6 -0.02 0.02 0.01 0.02 -0.03 -0.01 0.02 0.04 0.00 12 1 -0.05 0.06 -0.05 0.06 -0.06 0.02 -0.24 -0.54 -0.24 13 1 0.09 -0.07 0.02 -0.06 0.10 -0.01 -0.04 0.01 0.30 14 6 -0.14 0.17 0.12 0.14 -0.17 -0.12 0.00 0.00 0.00 15 1 0.17 -0.29 0.17 -0.17 0.29 -0.17 0.00 0.00 -0.01 16 1 0.03 0.04 -0.33 -0.03 -0.05 0.33 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3197.9017 3224.9177 3241.2962 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7322 7.0802 27.2748 Raman Activ -- 185.2808 103.9963 24.5502 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.01 0.01 0.00 -0.06 0.02 -0.01 -0.11 3 6 0.02 -0.04 -0.02 -0.01 0.03 -0.06 0.00 0.02 -0.06 4 1 -0.22 0.48 -0.22 0.16 -0.34 0.14 0.12 -0.24 0.10 5 1 -0.05 -0.01 0.40 -0.08 0.00 0.57 -0.09 0.00 0.63 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.01 -0.01 0.00 0.06 0.02 0.01 -0.11 11 6 -0.02 -0.04 0.02 0.01 0.03 0.06 0.00 -0.02 -0.06 12 1 0.22 0.48 0.22 -0.16 -0.34 -0.14 0.12 0.24 0.10 13 1 0.05 -0.01 -0.40 0.08 0.00 -0.57 -0.09 0.00 0.63 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 3303.1785 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0865 37.2460 6.3893 Raman Activ -- 21.0933 20.7531 6.3434 Depolar (P) -- 0.5725 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.01 0.00 -0.04 2 1 -0.06 0.05 0.53 -0.06 0.05 0.50 -0.05 0.04 0.45 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.01 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 5 1 0.00 0.00 0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 6 6 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.02 -0.02 0.03 7 1 -0.04 0.02 0.29 -0.04 0.02 0.31 0.06 -0.03 -0.46 8 1 -0.15 -0.26 -0.16 -0.16 -0.28 -0.17 0.11 0.20 0.12 9 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.01 0.00 -0.04 10 1 0.06 0.05 -0.53 -0.06 -0.05 0.50 -0.05 -0.04 0.45 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.01 0.03 0.01 13 1 0.00 0.00 -0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 14 6 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.03 15 1 0.04 0.02 -0.29 -0.04 -0.02 0.31 0.06 0.03 -0.46 16 1 0.15 -0.26 0.16 -0.16 0.28 -0.17 0.11 -0.20 0.12 40 41 42 A A A Frequencies -- 3316.5624 3385.4822 3385.8651 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9787 32.0144 Raman Activ -- 224.2366 78.1538 48.4199 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 2 1 -0.05 0.04 0.43 0.01 -0.01 -0.11 -0.02 0.01 0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 -0.02 -0.02 0.03 0.02 0.04 0.05 -0.02 -0.04 -0.05 7 1 0.06 -0.03 -0.47 0.06 -0.02 -0.42 -0.06 0.02 0.42 8 1 0.12 0.21 0.13 -0.25 -0.42 -0.25 0.25 0.42 0.25 9 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.05 0.04 -0.43 -0.01 -0.01 0.11 -0.02 -0.01 0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 14 6 0.02 -0.02 -0.03 -0.02 0.04 -0.05 -0.02 0.04 -0.05 15 1 -0.06 -0.03 0.47 -0.06 -0.02 0.42 -0.06 -0.02 0.42 16 1 -0.12 0.21 -0.13 0.25 -0.42 0.25 0.25 -0.42 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.15987 825.360371011.67684 X 0.99996 0.00000 -0.00922 Y 0.00000 1.00000 0.00000 Z 0.00922 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 141.33 163.14 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121536 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 82.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.125088D-55 -55.902783 -128.720914 Total V=0 0.285235D+15 14.455203 33.284336 Vib (Bot) 0.233429D-68 -68.631845 -158.030662 Vib (Bot) 1 0.324269D+01 0.510905 1.176403 Vib (Bot) 2 0.209001D+01 0.320149 0.737169 Vib (Bot) 3 0.180491D+01 0.256457 0.590513 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344682D+00 -0.462581 -1.065132 Vib (V=0) 0.532282D+02 1.726142 3.974588 Vib (V=0) 1 0.378101D+01 0.577608 1.329992 Vib (V=0) 2 0.264899D+01 0.423080 0.974177 Vib (V=0) 3 0.237289D+01 0.375278 0.864108 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183343D+06 5.263264 12.119114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014610 0.000007145 -0.000002990 2 1 0.000003525 -0.000002607 -0.000001129 3 6 0.000009267 -0.000004978 0.000002040 4 1 -0.000004072 0.000001332 0.000000556 5 1 -0.000001416 0.000001262 0.000002364 6 6 -0.000005312 -0.000006957 0.000000126 7 1 0.000002307 0.000001713 0.000001497 8 1 0.000002853 0.000003106 -0.000000021 9 6 0.000014641 0.000007073 0.000002990 10 1 -0.000003538 -0.000002589 0.000001130 11 6 -0.000009286 -0.000004928 -0.000002043 12 1 0.000004078 0.000001317 -0.000000554 13 1 0.000001420 0.000001253 -0.000002362 14 6 0.000005290 -0.000006987 -0.000000126 15 1 -0.000002303 0.000001725 -0.000001495 16 1 -0.000002843 0.000003121 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014641 RMS 0.000004750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010284 RMS 0.000003238 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R3 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R4 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R5 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R6 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R11 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R12 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R13 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A2 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A5 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A6 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A7 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A8 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A9 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A10 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A11 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A14 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A17 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A18 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A19 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A20 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A21 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A22 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A23 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D2 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D3 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D4 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D5 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D6 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D7 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D8 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D9 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D10 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 D11 -1.11997 0.00000 0.00000 -0.00003 -0.00003 -1.12000 D12 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D13 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D14 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D15 0.95069 0.00000 0.00000 0.00000 0.00000 0.95069 D16 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D17 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D18 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D19 -3.13251 0.00000 0.00000 -0.00002 -0.00002 -3.13254 D20 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D21 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D22 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D23 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D24 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D25 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D26 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D27 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D28 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D29 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.176079D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9105 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8382 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.7198 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.3267 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.8392 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 58.1754 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) 54.4705 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -62.5047 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 58.1754 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -62.5047 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.9105 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|ETZ13|26-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.5113886445,0.1137198156,0.2565490099|H,-1.5 370895666,0.2188428844,1.327925|C,-0.7340540518,-1.0725410726,-0.25674 78956|H,-1.2159490889,-1.9885716255,0.0751281487|H,-0.7381017484,-1.07 71791214,-1.3416771321|C,-2.1351678549,0.9911240424,-0.4997728526|H,-2 .1284773179,0.9221072095,-1.5721254063|H,-2.6767933774,1.8170728019,-0 .0797872209|C,1.5118795431,0.1069975402,-0.2565502478|H,1.5380476177,0 .2119923432,-1.3279275083|C,0.7292797542,-1.0757902531,0.2567608835|H, 1.2070982885,-1.9939577533,-0.0751041564|H,0.7333068419,-1.0804332051, 1.3416901735|C,2.1395524656,0.9816296174,0.4997611116|H,2.1325551361,0 .9126561427,1.572114496|H,2.6848440033,1.8051576338,0.0797655968||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=7.215e-010|RMSF=4.7 50e-006|ZeroPoint=0.1529631|Thermal=0.159873|Dipole=-0.0003327,-0.1497 26,0.0000009|DipoleDeriv=-0.0975256,-0.1639717,0.0304092,-0.2211869,0. 0292925,-0.0366575,-0.0815059,0.0238938,0.1065873,0.1061219,0.0527549, -0.0160651,0.068465,0.0488136,-0.0102647,0.0152506,-0.0198063,-0.11421 33,0.1176054,0.048206,-0.0075239,0.0367862,0.1000465,-0.0335785,-0.003 5044,0.0541514,0.0879552,-0.0525264,-0.0743502,-0.0021525,-0.0580994,- 0.1395705,0.0495912,0.0514698,0.0485379,0.0645349,0.0277853,0.0352766, 0.0016778,0.0349437,0.0480408,0.0318815,0.0019125,-0.0382249,-0.137834 4,-0.316355,-0.1238734,-0.0493392,-0.1043249,-0.1523963,0.0783388,-0.0 050646,0.0703984,0.0687637,0.1304855,0.0548697,0.0234657,0.0504102,0.0 799377,-0.0420326,-0.0072965,-0.0031925,-0.1039244,0.0842056,0.1222217 ,0.019541,0.1504033,-0.0139605,-0.0315798,0.0289174,-0.0553573,0.02813 05,-0.0958111,0.1645282,0.0305698,0.221742,0.0275781,0.036523,-0.08161 39,-0.0235303,0.1065872,0.105582,-0.0530074,-0.0160186,-0.0687172,0.04 93539,0.0103341,0.0153393,0.0197363,-0.1142137,0.1172273,-0.0482825,-0 .007374,-0.0368626,0.1004244,0.0336114,-0.0037446,-0.0541355,0.0879554 ,-0.0519394,0.0739606,-0.0023738,0.0577105,-0.1401587,-0.0495787,0.051 2528,-0.0487638,0.0645361,0.0274736,-0.0351852,0.0015365,-0.0348522,0. 0483526,-0.0318909,0.0020828,0.0382138,-0.1378344,-0.3153374,0.1245972 ,-0.0496884,0.1050491,-0.1534157,-0.078116,-0.0053787,-0.0703725,0.068 7655,0.1300166,-0.055092,0.023653,-0.0506329,0.0804072,0.0419257,-0.00 72816,0.0032227,-0.1039249,0.0829918,-0.1226524,0.0196826,-0.1508339,- 0.0127457,0.0314932,0.029165,0.0552287,0.0281295|Polar=52.0879334,0.01 7002,59.7134316,9.129152,-0.0203076,56.4031231|PolarDeriv=9.1007608,-4 .2961717,-1.9160389,5.0713797,-0.0116435,1.1110191,1.4034973,2.3935247 ,-6.872907,-0.8573607,4.6143508,-1.9020519,2.6389315,-2.2954064,3.8004 211,1.9147339,-2.4881969,-3.0280606,-1.0803969,0.0308916,0.9864061,1.4 072707,-0.1368889,-0.4642022,-1.1293452,0.5058788,0.0951511,-0.2469881 ,1.3760077,0.5684251,0.6546884,-0.242323,0.3973222,-0.6099918,0.253596 ,7.5621757,-10.0929558,1.3384499,2.8411034,-3.8395123,-0.3122038,-0.61 76483,-0.1394775,2.7300148,5.3189683,-0.0179126,-2.6208479,-0.4243372, -4.3442822,-0.5142515,-3.101337,-0.4903593,0.9733584,5.5411497,-2.0846 378,-3.4279537,-2.6311083,1.2842003,0.1983166,0.00456,-1.5423566,-2.56 59168,-9.3610701,0.0495163,1.4798591,-0.3394392,1.5296568,0.1388401,1. 5356086,-0.930625,-2.4192039,0.4509241,0.8832021,-0.2671708,-0.6414973 ,-1.7777405,-0.0877034,-0.1943816,0.2526959,-0.8156591,-1.0129796,0.00 5839,-1.7246935,-0.2313619,-0.5027757,0.177703,-0.514884,-0.20277,-1.4 149612,-6.5590045,-8.9232969,3.3923454,3.5082291,-4.9512393,0.4011689, -1.0937287,-2.3213659,-1.4319767,5.7773289,1.1799965,-4.9490957,2.0186 709,-3.2755643,3.5932742,-4.6197183,-1.789348,2.3413066,1.6524723,0.07 91148,0.2932413,-1.0874288,-1.6235531,-0.0065233,-0.1401936,0.8443798, -0.9572498,0.4030125,0.0139193,-1.4332404,-0.189771,-0.5925231,0.21832 77,-0.4348004,-1.2217417,0.8671338,-7.679469,-2.9741934,2.9584908,-2.4 081746,1.1992542,-0.0419388,-0.4663307,2.6486915,-3.6397499,5.6722671, -0.1244297,1.1916719,0.504014,1.1402301,-1.0729954,1.6145224,-1.608247 8,1.8979512,0.1045999,-9.1324995,-4.2578551,1.9235402,-5.0751826,-0.00 96319,-1.1194638,1.4226313,-2.4113535,-6.8602401,-0.8553059,-4.6104673 ,-1.8969468,-2.6593773,-2.3004729,-3.7799694,-1.9257375,-2.4795237,3.0 281433,1.075581,0.0194623,-0.9861904,-1.4089767,-0.1367248,0.466728,-1 .138618,-0.5005133,0.1039705,-0.2468284,-1.3742935,0.5662978,-0.656824 4,-0.2411561,-0.3951689,0.6111199,0.2508119,-7.5621888,10.1037715,1.26 8913,-2.8289763,3.8380056,-0.3175724,0.615763,-0.2085002,-2.7113183,5. 3558569,-0.0232843,2.6222813,-0.4272081,4.3396882,-0.5197173,3.1058921 ,0.4946872,0.9710336,-5.5411678,2.0473992,-3.4141204,2.6198394,-1.2830 615,0.1974103,-0.0060733,-1.5288345,2.5462654,-9.395518,0.0486223,-1.4 808771,-0.3393853,-1.5284041,0.1387887,-1.5367883,0.9198604,-2.4232858 ,-0.4508619,-0.8843829,-0.2567589,0.6392989,1.7773788,-0.0879431,0.193 3537,0.2638617,0.8111527,-1.0230098,0.0055973,1.7250509,-0.2321863,0.5 043529,0.1777421,0.5132826,0.1964766,-1.4157967,6.5590412,8.9428565,3. 3435066,-3.5124741,4.9582275,0.4011841,1.1026822,-2.348209,1.4531277,5 .7802849,1.1799592,4.9420502,2.0136502,3.3075636,3.5991112,4.5877348,1 .7996799,2.3331952,-1.6525531,-0.0726934,0.3026774,1.0865416,1.6235784 ,-0.0073808,0.1393486,0.8532198,0.9539169,0.3897256,0.0130765,1.433214 7,-0.1903343,0.5944495,0.2176212,0.4328784,1.225581,0.861765,7.6794511 ,3.0123707,2.9720522,2.4069299,-1.2000292,-0.0419251,0.4685674,2.66772 96,3.6398564,5.6291589,-0.1244168,-1.1909713,0.5019639,-1.1498099,-1.0 750855,-1.604996,1.6166823,1.8908163,-0.1046515|HyperPolar=0.0672183,1 0.0814045,-0.1108385,-29.7125116,0.0037287,0.8528688,-0.003601,0.00169 79,0.767709,-0.0000159|PG=C01 [X(C6H10)]|NImag=0||0.40219585,-0.291772 42,0.61863601,0.12456346,-0.14127734,0.81109533,-0.05888119,0.00750051 ,0.00909770,0.04544630,0.00812706,-0.06701999,-0.03249584,-0.01909494, 0.06256739,0.00587862,-0.02650305,-0.35723429,-0.00565859,0.03034656,0 .38377614,-0.11856948,0.04530580,0.01929503,0.00213722,0.00314424,-0.0 0163005,0.47753746,0.04466451,-0.16585116,-0.02974274,0.00388857,-0.00 030646,0.00084708,0.03609466,0.58350566,0.02236251,-0.03821456,-0.1263 1081,0.01842495,-0.02954706,-0.01022533,-0.02658973,-0.03233847,0.6569 4607,0.00950925,0.02257242,-0.00836881,0.00021414,-0.00105859,-0.00007 104,-0.10641242,-0.10037866,0.03892426,0.12447342,-0.01022946,-0.02978 092,0.01196203,0.00033373,0.00072591,-0.00091392,-0.10376598,-0.250609 54,0.07127279,0.10917607,0.27762672,-0.00754650,-0.01270794,0.00598621 ,-0.00024159,0.00078928,0.00018043,0.03978423,0.07047352,-0.08804206,- 0.04193089,-0.07913499,0.08932112,-0.00138792,0.00095423,0.02295111,-0 .00073204,0.00345190,0.00066455,-0.05787003,-0.00057076,0.00031750,-0. 00011196,0.00064890,0.01787590,0.06605120,0.00137813,-0.00243875,-0.03 546574,0.00348121,-0.00386042,-0.00172718,-0.00053355,-0.05955112,0.00 406887,0.00084045,0.00065300,0.03368434,-0.00405959,0.06357097,-0.0000 6798,0.00051009,-0.01552118,0.00110394,-0.00163300,0.00064897,0.001767 44,0.00009925,-0.33624056,0.00039913,0.00059600,-0.01180469,-0.0003186 5,-0.00080232,0.36876829,-0.20969157,0.19477088,-0.14334833,0.00868760 ,0.00307012,0.00207393,-0.00187447,0.01862068,-0.01328280,-0.00163068, 0.00172580,0.00087324,0.00020450,-0.00124785,-0.00070322,0.39178083,0. 19439235,-0.34720859,0.19779882,0.00169693,0.00766708,-0.00502079,0.02 135869,-0.01950954,0.02057385,0.00127631,-0.00146848,-0.00077208,-0.00 100548,0.00128787,0.00098304,-0.35474615,0.66760186,-0.14491319,0.1995 2686,-0.31611834,-0.02097874,0.02949280,-0.01979146,0.00687608,-0.0103 9369,0.01368422,0.00170928,-0.00344052,-0.00061959,0.00042900,-0.00076 702,0.00187782,0.08959153,-0.09531390,0.80661715,0.00778303,0.00163140 ,-0.02068508,0.00829508,0.00832502,-0.00213384,-0.00661939,-0.00604927 ,-0.00065575,0.00098907,-0.00124239,0.00013619,0.00005519,0.00038251,0 .00058027,-0.05560521,0.01091211,0.00628562,0.04169482,0.00259800,0.00 738390,0.02861677,0.00830555,0.00177701,0.00208718,-0.00579185,-0.0022 8228,0.00162564,0.00062806,-0.00069796,-0.00002307,0.00034856,-0.00014 223,-0.00046721,0.01052571,-0.06546764,-0.02611368,-0.01701714,0.05655 556,0.00213132,-0.00489517,-0.02073970,-0.00199537,0.00216301,-0.00029 469,0.00119038,-0.00099655,0.00111068,-0.00006005,0.00002791,0.0002365 4,-0.00072361,0.00102702,0.00113100,0.00101896,-0.01866332,-0.36497884 ,-0.00060359,0.02063893,0.39260837,-0.00236101,0.01589505,0.00981901,- 0.00660828,-0.00521442,0.00004898,0.01036730,0.00802446,-0.00260717,-0 .00192130,0.00225410,0.00064691,0.00011030,-0.00035099,-0.00017752,-0. 13056867,0.12589606,0.05787172,0.00399679,0.00078476,-0.00106154,0.126 10830,0.01473454,-0.01469912,-0.01429036,-0.00518547,-0.00236163,0.000 74444,0.00751092,0.00508680,0.00315449,-0.00073652,0.00060428,0.000296 63,-0.00024939,0.00031063,-0.00003615,0.12627273,-0.23996682,-0.090100 71,0.00178117,0.00193509,0.00075911,-0.14535788,0.25141882,-0.01459071 ,0.02191520,0.01307788,0.00037705,0.00008903,0.00151717,-0.00131549,0. 00094155,-0.00254427,-0.00007907,0.00033321,0.00026907,-0.00017846,0.0 0021280,0.00046113,0.06337422,-0.09779549,-0.12031247,0.01703541,-0.02 606101,-0.00956468,-0.06417801,0.09986623,0.11672743,0.00114386,-0.000 81214,0.00081606,0.00009800,0.00005756,-0.00003081,-0.02536305,-0.0343 7781,0.01290435,-0.00671838,-0.00009909,-0.00231676,0.00232691,0.00013 025,0.00090065,-0.00041385,-0.00080975,-0.00020608,0.00028446,0.000148 39,0.00005928,-0.00012879,-0.00021231,0.00004878,0.40479386,0.00081455 ,0.00168264,0.00051214,-0.00001429,0.00000600,-0.00015257,-0.00679136, -0.00085883,-0.00336321,0.00195572,0.00109343,0.00094022,0.00067962,-0 .00012032,0.00029745,0.00030944,-0.00051365,0.00003191,0.00016917,0.00 013645,-0.00000617,-0.00013290,-0.00027343,0.00004022,0.29272443,0.616 04134,0.00081376,-0.00051580,-0.00127851,-0.00000014,0.00017909,-0.000 02236,-0.00755693,-0.01341885,0.00743179,-0.00487672,-0.00020441,-0.00 087533,-0.00117313,-0.00127878,0.00023906,-0.00037369,0.00038271,0.000 58694,-0.00014723,-0.00006003,-0.00016719,-0.00007606,0.00008111,-0.00 014930,0.12518660,0.14072467,0.81109196,0.00009781,0.00001388,-0.00000 094,0.00004136,-0.00007427,-0.00008954,0.00154113,0.00084614,0.0010399 1,0.00026565,0.00009976,-0.00029431,-0.00038903,-0.00020432,-0.0006317 9,0.00003935,0.00027078,-0.00001875,-0.00016409,-0.00002897,-0.0000854 1,0.00001643,0.00000026,-0.00005208,-0.05895082,-0.00753627,0.00924218 ,0.04561638,-0.00005796,0.00000620,-0.00017908,0.00007368,-0.00009175, -0.00006007,0.00106725,0.00080245,0.00040750,0.00017784,-0.00005496,-0 .00029555,-0.00045478,0.00009355,-0.00070715,-0.00009130,-0.00003052,0 .00002003,0.00002235,0.00005717,0.00002441,0.00001050,0.00002152,-0.00 000472,-0.00816286,-0.06694965,0.03245156,0.01917022,0.06239657,-0.000 03013,0.00015270,-0.00002237,-0.00008927,0.00006047,0.00008727,-0.0000 8471,-0.00019884,0.00024393,0.00016780,-0.00004280,0.00031321,0.000780 27,0.00010806,0.00063313,-0.00003743,-0.00025298,0.00001558,0.00013097 ,0.00004402,0.00011361,-0.00001070,-0.00001398,0.00003869,0.00599651,0 .02647314,-0.35723500,-0.00579370,-0.03031721,0.38377687,-0.02517957,0 .00689937,-0.00749729,0.00153261,-0.00107050,-0.00008381,-0.15124030,- 0.00339242,-0.02417255,-0.02120053,0.00180238,-0.00878190,-0.00280799, -0.00001392,-0.00044478,-0.00016613,-0.00095012,0.00187511,-0.00040928 ,-0.00010320,-0.00003776,0.00081097,0.00063171,-0.00023948,-0.11897032 ,-0.04551394,0.01942759,0.00210591,-0.00315498,-0.00163376,0.47721867, 0.03448608,-0.00104211,0.01345241,-0.00084938,0.00081097,0.00019921,0. 00368305,-0.08579223,-0.00066836,-0.03292499,0.00078158,-0.01218161,0. 00012426,-0.00029723,0.00051138,0.00066744,-0.00365925,-0.00285276,0.0 0119245,0.00090759,0.00004282,-0.00160431,-0.00222769,0.00056170,-0.04 487262,-0.16544950,0.02965715,-0.00389907,-0.00027480,-0.00083995,-0.0 3562254,0.58382521,0.01291876,0.00330592,0.00743159,0.00103810,-0.0004 1212,0.00024393,-0.02416938,0.00077555,-0.10696423,0.01269205,0.000081 42,0.00386556,-0.03976233,0.00056929,-0.01215699,0.00072286,-0.0028349 4,-0.00168745,0.00016394,0.00011788,0.00036244,-0.00049480,-0.00084368 ,0.00052720,0.02253269,0.03811525,-0.12631162,0.01855615,0.02946476,-0 .01022568,-0.02644529,0.03245723,0.65694530,-0.00672648,-0.00192102,-0 .00487574,0.00026441,-0.00017925,0.00016799,-0.02106176,0.03302223,0.0 1269116,0.00149223,-0.00042890,0.00119472,0.00158951,0.00003049,-0.000 34210,-0.00059451,0.00141631,0.00097073,-0.00032153,-0.00023956,-0.000 06493,0.00038794,0.00074343,-0.00026201,0.00945361,-0.02274691,-0.0084 2162,0.00021738,0.00106085,-0.00006699,-0.10550786,0.09973414,0.038605 87,0.12350588,0.00013383,0.00110152,0.00022606,-0.00010118,-0.00005372 ,0.00004206,-0.00170538,0.00064295,-0.00013780,0.00042652,0.00095383,0 .00003863,0.00036249,-0.00007323,0.00058432,-0.00000849,0.00025249,-0. 00005805,0.00000879,-0.00001045,-0.00001156,-0.00009180,-0.00000557,-0 .00002327,0.01005497,-0.02972527,-0.01192429,-0.00033147,0.00072268,0. 00091422,0.10312147,-0.25151580,-0.07144314,-0.10849149,0.27859615,-0. 00232092,-0.00092994,-0.00087532,-0.00029299,0.00029686,0.00031321,-0. 00872764,0.01222057,0.00386541,0.00119453,-0.00004394,0.00030471,0.000 68822,0.00046241,0.00049191,-0.00008871,0.00053028,0.00045958,-0.00017 042,-0.00014947,0.00000732,0.00017659,0.00026148,-0.00009402,-0.007490 06,0.01274178,0.00598620,-0.00024509,-0.00078820,0.00018043,0.03946934 ,-0.07064770,-0.08804036,-0.04157742,0.07931832,0.08931922,0.00232326, -0.00069050,-0.00116742,-0.00038609,0.00045692,0.00077978,-0.00280843, -0.00011357,-0.03976447,0.00158773,-0.00036986,0.00068616,-0.00687700, 0.00017827,-0.00202860,-0.00008189,0.00021358,0.00013841,-0.00000648,- 0.00014681,0.00025127,-0.00007284,0.00001871,0.00008897,-0.00139830,-0 .00095858,0.02310854,-0.00076292,-0.00346566,0.00067226,-0.05786515,0. 00056327,0.00029939,-0.00011857,-0.00064526,0.01772600,0.06608724,-0.0 0014110,-0.00011666,0.00128399,0.00020644,0.00009062,-0.00011152,0.000 02507,-0.00029680,-0.00039268,-0.00003788,-0.00007146,-0.00046545,-0.0 0014511,0.00058744,0.00024593,0.00000660,-0.00001288,-0.00005156,0.000 00112,-0.00001901,-0.00007628,0.00000399,0.00001128,-0.00001945,-0.001 38275,-0.00242794,0.03536321,-0.00349497,-0.00382950,0.00172426,0.0005 2608,-0.05955604,-0.00407357,-0.00083702,0.00065919,-0.03376362,0.0040 4840,0.06353495,0.00089932,-0.00030145,0.00023905,-0.00062865,0.000709 96,0.00063313,-0.00044705,-0.00050954,-0.01215698,-0.00034469,-0.00058 279,0.00049193,-0.00202967,-0.00023691,0.00092325,-0.00007872,0.000296 52,0.00046636,0.00002233,-0.00022431,0.00009281,0.00002040,0.00010958, -0.00001031,-0.00007023,-0.00050994,-0.01552160,0.00111123,0.00162813, 0.00064893,0.00176696,-0.00011043,-0.33624051,0.00039649,-0.00059792,- 0.01180428,-0.00031511,0.00080740,0.36876828,-0.00041163,-0.00030990,- 0.00037539,0.00003855,0.00009099,-0.00003630,-0.00016494,-0.00068296,0 .00073546,-0.00060075,0.00001228,-0.00009106,-0.00008287,-0.00000629,- 0.00008004,-0.00011508,-0.00018466,0.00031814,0.00006725,0.00004528,-0 .00003372,-0.00003836,0.00001992,-0.00002665,-0.21142402,-0.19537615,- 0.14422373,0.00866639,-0.00307453,0.00209627,-0.00205252,-0.01869843,- 0.01337389,-0.00164402,-0.00172501,0.00087668,0.00021454,0.00125262,-0 .00070759,0.39493987,0.00080929,-0.00051587,-0.00038103,-0.00027108,-0 .00002972,0.00025315,0.00093461,-0.00366037,0.00283172,-0.00141251,0.0 0025873,-0.00052988,-0.00021327,-0.00001190,-0.00029616,0.00018975,0.0 0102874,-0.00001186,-0.00013558,-0.00012500,-0.00001803,-0.00012759,0. 00012520,-0.00005954,-0.19499764,-0.34548089,-0.19715937,-0.00170163,0 .00768800,0.00501119,-0.02143620,-0.01933161,-0.02051421,-0.00127551,- 0.00145509,0.00076820,0.00101026,0.00127783,-0.00097990,0.35595920,0.6 6444510,-0.00020623,-0.00003098,0.00058695,-0.00001883,-0.00001995,0.0 0001558,0.00188776,0.00284442,-0.00168752,0.00097099,0.00005373,0.0004 5958,0.00013864,0.00005095,0.00046636,0.00031818,0.00001043,-0.0002965 8,0.00001988,-0.00001509,0.00003190,0.00003113,-0.00001728,0.00006514, -0.14579627,-0.19888044,-0.31611359,-0.02110960,-0.02939960,-0.0197911 6,0.00692247,0.01036342,0.01368435,0.00172457,0.00343289,-0.00061964,0 .00043239,0.00076511,0.00187783,0.09000996,0.09491649,0.80661488,0.000 28304,-0.00016982,-0.00014696,-0.00016406,-0.00002136,0.00013077,-0.00 041409,-0.00118658,0.00016342,-0.00032050,-0.00000741,-0.00016976,-0.0 0000583,-0.00000118,0.00002333,0.00006765,0.00013472,0.00001995,-0.000 02171,-0.00003678,0.00002802,-0.00001783,0.00001863,-0.00000665,0.0077 6423,-0.00163334,-0.02081205,0.00822103,-0.00835369,-0.00214299,-0.006 56667,0.00606831,-0.00066304,0.00099177,0.00123487,0.00013628,0.000051 93,-0.00038337,0.00058235,-0.05570069,-0.01095545,0.00640178,0.0418463 9,-0.00014904,0.00013787,0.00006068,0.00002995,0.00005714,-0.00004460, 0.00010908,0.00091240,-0.00011861,0.00024093,-0.00001148,0.00015022,0. 00014675,-0.00001965,0.00022421,-0.00004614,-0.00012540,0.00001500,0.0 0003694,0.00001301,0.00000204,0.00001998,-0.00002138,0.00001442,-0.002 59967,0.00740242,-0.02852488,-0.00833422,0.00185101,-0.00207770,0.0058 1091,-0.00233500,-0.00162267,-0.00063557,-0.00070066,0.00002247,-0.000 34943,-0.00013898,0.00046464,-0.01056911,-0.06537162,0.02608187,0.0170 8252,0.05640349,0.00005931,0.00000590,-0.00016720,-0.00008552,-0.00002 403,0.00011361,-0.00003796,-0.00004265,0.00036245,-0.00006488,0.000011 85,0.00000732,0.00025161,0.00007517,0.00009280,-0.00003364,0.00001818, 0.00003190,0.00002801,-0.00000216,0.00004700,-0.00001316,0.00001822,0. 00000342,0.00215310,0.00488531,-0.02073941,-0.00200487,-0.00215414,-0. 00029464,0.00119473,0.00099129,0.00111068,-0.00006017,-0.00002763,0.00 023654,-0.00072817,-0.00102378,0.00113101,0.00110206,0.01865499,-0.364 97938,-0.00069556,-0.02063198,0.39260887,-0.00012726,0.00013225,-0.000 07642,0.00001638,-0.00001048,-0.00001064,0.00081523,0.00159078,-0.0004 9106,0.00038504,0.00009007,0.00017542,-0.00007294,-0.00000361,0.000019 91,-0.00003788,0.00012832,0.00003120,-0.00001801,-0.00002000,-0.000013 24,-0.00008096,0.00000955,0.00000417,-0.00249740,-0.01594916,0.0098826 3,-0.00656196,0.00523309,0.00004560,0.01029814,-0.00804766,-0.00262107 ,-0.00192799,-0.00224283,0.00064561,0.00011298,0.00035187,-0.00017736, -0.13169172,-0.12637666,0.05827317,0.00398534,-0.00079389,-0.00106490, 0.12740300,0.00021166,-0.00027496,-0.00008078,-0.00000024,0.00002156,0 .00001402,-0.00064524,-0.00223195,0.00084591,-0.00074516,-0.00000267,- 0.00026227,-0.00001834,0.00001137,-0.00010967,-0.00001920,0.00012472,0 .00001715,-0.00001865,-0.00002121,-0.00001817,-0.00000901,0.00004204,- 0.00001088,-0.01478895,-0.01456282,0.01424691,0.00520415,-0.00240795,- 0.00074460,-0.00753410,0.00515590,-0.00314296,0.00074777,0.00061097,-0 .00029951,0.00025027,0.00030795,0.00003694,-0.12675325,-0.23884152,0.0 8984400,-0.00179008,0.00194684,-0.00075453,0.14590836,0.25012173,0.000 04860,-0.00004044,-0.00014930,-0.00005205,0.00000496,0.00003869,-0.000 24197,-0.00056060,0.00052720,-0.00026190,0.00002443,-0.00009402,0.0000 8906,0.00001905,-0.00001031,-0.00002638,0.00005966,0.00006514,-0.00000 671,-0.00001439,0.00000342,0.00000422,0.00001086,-0.00001209,-0.014687 81,-0.02184980,0.01307797,0.00037659,-0.00009065,0.00151718,-0.0013195 7,-0.00093579,-0.00254422,-0.00008056,-0.00033286,0.00026908,-0.000179 40,-0.00021200,0.00046113,0.06380982,0.09751425,-0.12031471,0.01715110 ,0.02598489,-0.00956498,-0.06462304,-0.09958157,0.11672982||0.00001461 ,-0.00000714,0.00000299,-0.00000353,0.00000261,0.00000113,-0.00000927, 0.00000498,-0.00000204,0.00000407,-0.00000133,-0.00000056,0.00000142,- 0.00000126,-0.00000236,0.00000531,0.00000696,-0.00000013,-0.00000231,- 0.00000171,-0.00000150,-0.00000285,-0.00000311,0.00000002,-0.00001464, -0.00000707,-0.00000299,0.00000354,0.00000259,-0.00000113,0.00000929,0 .00000493,0.00000204,-0.00000408,-0.00000132,0.00000055,-0.00000142,-0 .00000125,0.00000236,-0.00000529,0.00000699,0.00000013,0.00000230,-0.0 0000172,0.00000150,0.00000284,-0.00000312,-0.00000002|||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 12:35:03 2016.