Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5316. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Str uctures\B3LYP opt\boat_QST2boatlike_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- boat_QST2fail ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07033 1.20622 -0.17814 C 1.38977 -0.00035 0.41394 C 1.06978 -1.20656 -0.17857 C -1.07031 -1.20622 -0.17816 C -1.38986 0.00036 0.41384 C -1.06974 1.20659 -0.17856 H 1.27662 2.12358 0.34074 H 1.56721 -0.00059 1.47559 H -1.56737 0.00057 1.47548 H -1.09565 1.28101 -1.24992 H -1.27582 2.12421 0.33992 H 1.09665 1.28102 -1.24946 H 1.27573 -2.12422 0.33991 H 1.09571 -1.28094 -1.24992 H -1.09647 -1.28127 -1.24945 H -1.27644 -2.1235 0.34093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1401 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3814 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1401 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3831 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6417 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8537 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0718 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3916 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6866 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6836 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4544 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4536 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3801 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6437 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8566 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0583 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3944 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6889 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3876 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.384 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0635 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8648 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6353 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.688 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6858 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4507 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4516 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3852 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3939 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.066 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8535 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6418 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6875 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7501 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8747 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0045 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3797 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.433 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9421 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0215 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1098 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3931 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3515 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.5172 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.02 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.152 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0207 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4764 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7742 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0106 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.4114 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8508 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.3856 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9635 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0296 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1702 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3347 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3979 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.4615 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0337 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1043 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0363 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.5314 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7368 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8769 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.4437 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9427 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 175.981 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.3674 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7612 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.4259 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.0098 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.8523 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9606 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.3963 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070334 1.206222 -0.178139 2 6 0 1.389766 -0.000355 0.413945 3 6 0 1.069784 -1.206559 -0.178568 4 6 0 -1.070308 -1.206225 -0.178156 5 6 0 -1.389864 0.000356 0.413843 6 6 0 -1.069740 1.206586 -0.178561 7 1 0 1.276625 2.123579 0.340737 8 1 0 1.567212 -0.000594 1.475592 9 1 0 -1.567374 0.000568 1.475480 10 1 0 -1.095648 1.281005 -1.249916 11 1 0 -1.275816 2.124212 0.339923 12 1 0 1.096646 1.281020 -1.249456 13 1 0 1.275728 -2.124220 0.339906 14 1 0 1.095706 -1.280939 -1.249922 15 1 0 -1.096472 -1.281275 -1.249453 16 1 0 -1.276436 -2.123502 0.340929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412781 1.381444 0.000000 4 C 3.225251 2.802974 2.140091 0.000000 5 C 2.803057 2.779630 2.803116 1.381454 0.000000 6 C 2.140074 2.803023 3.225032 2.412811 1.381453 7 H 1.073934 2.128205 3.376727 4.106694 3.409338 8 H 2.106684 1.076375 2.106664 3.338403 3.141912 9 H 3.338497 3.141900 3.338807 2.106640 1.076375 10 H 2.417804 3.253858 3.467687 2.708436 2.120075 11 H 2.572064 3.409485 4.106666 3.376751 2.128200 12 H 1.074247 2.120081 2.708426 3.468395 3.254135 13 H 3.376744 2.128212 1.073932 2.571962 3.409497 14 H 2.708381 2.120099 1.074246 2.417826 3.253903 15 H 3.468487 3.254078 2.417652 1.074242 2.120191 16 H 4.106558 3.409064 2.572043 1.073934 2.128134 6 7 8 9 10 6 C 0.000000 7 H 2.572154 0.000000 8 H 3.338715 2.425788 0.000000 9 H 2.106649 3.726010 3.134586 0.000000 10 H 1.074249 2.977883 4.020163 3.047922 0.000000 11 H 1.073932 2.552441 3.726574 2.425770 1.808603 12 H 2.417765 1.808594 3.047926 4.020179 2.192294 13 H 4.106616 4.247799 2.425805 3.726591 4.443705 14 H 3.467672 3.762137 3.047955 4.020208 3.371289 15 H 2.708685 4.444471 4.020103 3.047971 2.562280 16 H 3.376696 4.955382 3.725659 2.425597 3.762199 11 12 13 14 15 11 H 0.000000 12 H 2.977529 0.000000 13 H 4.955759 3.762154 0.000000 14 H 4.443734 2.561959 1.808614 0.000000 15 H 3.762395 3.372702 2.977239 2.192178 0.000000 16 H 4.247714 4.444278 2.552165 2.977881 1.808604 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 -1.070334 1.206222 0.178139 2 6 0 -1.389766 -0.000355 -0.413945 3 6 0 -1.069784 -1.206559 0.178568 4 6 0 1.070308 -1.206225 0.178156 5 6 0 1.389864 0.000356 -0.413843 6 6 0 1.069740 1.206586 0.178561 7 1 0 -1.276625 2.123579 -0.340737 8 1 0 -1.567212 -0.000594 -1.475592 9 1 0 1.567374 0.000568 -1.475480 10 1 0 1.095648 1.281005 1.249916 11 1 0 1.275816 2.124212 -0.339923 12 1 0 -1.096646 1.281020 1.249456 13 1 0 -1.275728 -2.124220 -0.339906 14 1 0 -1.095706 -1.280939 1.249922 15 1 0 1.096472 -1.281275 1.249453 16 1 0 1.276436 -2.123502 -0.340929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348493 3.7585427 2.3800806 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8286245406 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472577 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0087 ********************************************************************** 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) (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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45115 -0.43956 Alpha occ. eigenvalues -- -0.39943 -0.38163 -0.37377 -0.35303 -0.34426 Alpha occ. eigenvalues -- -0.33462 -0.23461 -0.20693 Alpha virt. eigenvalues -- 0.00097 0.02218 0.09751 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14515 0.14696 0.17899 0.18953 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23939 0.24200 0.26939 0.33065 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48178 0.50549 0.54229 Alpha virt. eigenvalues -- 0.55706 0.55980 0.57931 0.61234 0.62066 Alpha virt. eigenvalues -- 0.64044 0.64995 0.67848 0.72207 0.74156 Alpha virt. eigenvalues -- 0.78737 0.80564 0.84660 0.86291 0.88311 Alpha virt. eigenvalues -- 0.88545 0.89228 0.90479 0.91758 0.93641 Alpha virt. eigenvalues -- 0.95242 0.96985 0.99362 1.02552 1.13150 Alpha virt. eigenvalues -- 1.15346 1.22141 1.24558 1.29284 1.42463 Alpha virt. eigenvalues -- 1.52175 1.55520 1.56346 1.63373 1.66387 Alpha virt. eigenvalues -- 1.73481 1.77623 1.82352 1.86829 1.91866 Alpha virt. eigenvalues -- 1.97182 2.03274 2.05897 2.07536 2.10058 Alpha virt. eigenvalues -- 2.10198 2.17878 2.19780 2.27053 2.27200 Alpha virt. eigenvalues -- 2.32436 2.33687 2.38861 2.52126 2.53128 Alpha virt. eigenvalues -- 2.59516 2.61006 2.77417 2.82974 2.87291 Alpha virt. eigenvalues -- 2.92564 4.14226 4.27744 4.31844 4.40358 Alpha virt. eigenvalues -- 4.43180 4.54724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096530 0.575881 -0.041922 -0.025134 -0.029058 0.108846 2 C 0.575881 4.717936 0.575912 -0.029058 -0.050064 -0.029069 3 C -0.041922 0.575912 5.096509 0.108815 -0.029070 -0.025127 4 C -0.025134 -0.029058 0.108815 5.096538 0.575898 -0.041932 5 C -0.029058 -0.050064 -0.029070 0.575898 4.717961 0.575899 6 C 0.108846 -0.029069 -0.025127 -0.041932 0.575899 5.096482 7 H 0.366580 -0.025943 0.005720 0.000257 0.000407 -0.008858 8 H -0.056216 0.380607 -0.056215 0.000435 -0.001401 0.000436 9 H 0.000435 -0.001402 0.000436 -0.056214 0.380609 -0.056219 10 H -0.014689 -0.001679 0.001410 -0.009736 -0.035285 0.372690 11 H -0.008864 0.000408 0.000257 0.005721 -0.025942 0.366580 12 H 0.372690 -0.035277 -0.009741 0.001408 -0.001677 -0.014688 13 H 0.005720 -0.025941 0.366582 -0.008862 0.000408 0.000257 14 H -0.009739 -0.035281 0.372693 -0.014689 -0.001678 0.001410 15 H 0.001408 -0.001677 -0.014690 0.372692 -0.035269 -0.009736 16 H 0.000257 0.000407 -0.008858 0.366578 -0.025944 0.005721 7 8 9 10 11 12 1 C 0.366580 -0.056216 0.000435 -0.014689 -0.008864 0.372690 2 C -0.025943 0.380607 -0.001402 -0.001679 0.000408 -0.035277 3 C 0.005720 -0.056215 0.000436 0.001410 0.000257 -0.009741 4 C 0.000257 0.000435 -0.056214 -0.009736 0.005721 0.001408 5 C 0.000407 -0.001401 0.380609 -0.035285 -0.025942 -0.001677 6 C -0.008858 0.000436 -0.056219 0.372690 0.366580 -0.014688 7 H 0.567303 -0.007525 0.000077 0.001114 -0.002165 -0.042044 8 H -0.007525 0.619679 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619692 0.006187 -0.007525 -0.000072 10 H 0.001114 -0.000072 0.006187 0.574897 -0.042043 -0.005136 11 H -0.002165 0.000077 -0.007525 -0.042043 0.567304 0.001114 12 H -0.042044 0.006186 -0.000072 -0.005136 0.001114 0.574881 13 H -0.000240 -0.007524 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006186 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006185 0.005324 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007529 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009739 0.001408 0.000257 2 C -0.025941 -0.035281 -0.001677 0.000407 3 C 0.366582 0.372693 -0.014690 -0.008858 4 C -0.008862 -0.014689 0.372692 0.366578 5 C 0.000408 -0.001678 -0.035269 -0.025944 6 C 0.000257 0.001410 -0.009736 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007524 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007529 10 H -0.000011 -0.000226 0.005324 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005327 -0.000226 -0.000011 13 H 0.567296 -0.042044 0.001113 -0.002166 14 H -0.042044 0.574889 -0.005137 0.001115 15 H 0.001113 -0.005137 0.574866 -0.042045 16 H -0.002166 0.001115 -0.042045 0.567315 Mulliken charges: 1 1 C -0.342724 2 C -0.015760 3 C -0.342709 4 C -0.342717 5 C -0.015794 6 C -0.342692 7 H 0.145382 8 H 0.115799 9 H 0.115792 10 H 0.147309 11 H 0.145386 12 H 0.147319 13 H 0.145391 14 H 0.147311 15 H 0.147328 16 H 0.145379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050023 2 C 0.100039 3 C -0.050007 4 C -0.050011 5 C 0.099998 6 C -0.049997 Electronic spatial extent (au): = 585.5675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.0567 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6468 YY= -35.5364 ZZ= -35.4733 XY= -0.0011 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7613 YY= 2.3491 ZZ= 2.4122 XY= -0.0011 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0001 ZZZ= 1.1661 XYY= -0.0009 XXY= 0.0015 XXZ= -2.1666 XZZ= -0.0003 YZZ= -0.0008 YYZ= -1.5952 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3796 YYYY= -311.9883 ZZZZ= -93.7850 XXXY= -0.0068 XXXZ= -0.0015 YYYX= 0.0017 YYYZ= -0.0003 ZZZX= 0.0001 ZZZY= -0.0006 XXYY= -115.8715 XXZZ= -75.5332 YYZZ= -68.7224 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0029 N-N= 2.288286245406D+02 E-N=-1.000076933521D+03 KE= 2.325251720462D+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 -0.002447243 0.002085321 0.001155792 2 6 0.009535168 -0.000003496 -0.002261012 3 6 -0.002443869 -0.002084322 0.001171409 4 6 0.002439670 -0.002094320 0.001169407 5 6 -0.009515253 -0.000000044 -0.002258651 6 6 0.002439822 0.002089143 0.001153881 7 1 0.002871300 0.008252251 0.003800058 8 1 0.001027646 -0.000002655 0.010224769 9 1 -0.001031134 0.000002069 0.010224874 10 1 -0.000741992 0.001040078 -0.008940680 11 1 -0.002869183 0.008256354 0.003795179 12 1 0.000743570 0.001042206 -0.008940140 13 1 0.002873123 -0.008255185 0.003794297 14 1 0.000746034 -0.001036442 -0.008940959 15 1 -0.000749158 -0.001035190 -0.008940980 16 1 -0.002878504 -0.008255770 0.003792756 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224874 RMS 0.004871468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012872059 RMS 0.004347939 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01524 0.02413 0.02455 0.03765 Eigenvalues --- 0.04413 0.04589 0.05554 0.05667 0.06233 Eigenvalues --- 0.06399 0.06678 0.06692 0.06903 0.07407 Eigenvalues --- 0.07984 0.08083 0.08282 0.08318 0.08323 Eigenvalues --- 0.08817 0.10018 0.11741 0.14988 0.15007 Eigenvalues --- 0.15961 0.19308 0.22147 0.36436 0.36436 Eigenvalues --- 0.36698 0.36698 0.36699 0.36699 0.36737 Eigenvalues --- 0.36737 0.36738 0.36738 0.43680 0.46388 Eigenvalues --- 0.48328 0.48838 RFO step: Lambda=-5.35963722D-03 EMin= 6.75858451D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03044083 RMS(Int)= 0.00012499 Iteration 2 RMS(Cart)= 0.00010014 RMS(Int)= 0.00005001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.01287 0.00000 0.02607 0.02607 2.63665 R2 4.04415 0.00645 0.00000 0.08921 0.08921 4.13337 R3 2.02944 0.00944 0.00000 0.02532 0.02532 2.05476 R4 2.03003 0.00901 0.00000 0.02419 0.02419 2.05422 R5 2.61055 0.01286 0.00000 0.02605 0.02605 2.63661 R6 2.03405 0.01025 0.00000 0.02774 0.02774 2.06179 R7 4.04419 0.00646 0.00000 0.08935 0.08935 4.13353 R8 2.02944 0.00944 0.00000 0.02532 0.02532 2.05475 R9 2.03003 0.00901 0.00000 0.02419 0.02419 2.05422 R10 2.61057 0.01287 0.00000 0.02606 0.02606 2.63663 R11 2.03002 0.00901 0.00000 0.02419 0.02419 2.05421 R12 2.02944 0.00944 0.00000 0.02532 0.02532 2.05476 R13 2.61057 0.01287 0.00000 0.02607 0.02607 2.63664 R14 2.03405 0.01025 0.00000 0.02774 0.02774 2.06179 R15 2.03004 0.00901 0.00000 0.02419 0.02419 2.05423 R16 2.02944 0.00944 0.00000 0.02532 0.02532 2.05476 A1 1.80438 0.00058 0.00000 0.01114 0.01104 1.81542 A2 2.08814 -0.00013 0.00000 0.00046 0.00032 2.08846 A3 2.07439 -0.00009 0.00000 -0.00371 -0.00374 2.07065 A4 1.76404 0.00090 0.00000 0.00975 0.00974 1.77378 A5 1.59508 -0.00047 0.00000 -0.00206 -0.00202 1.59307 A6 2.00166 -0.00033 0.00000 -0.00698 -0.00702 1.99464 A7 2.12378 0.00035 0.00000 0.00282 0.00270 2.12648 A8 2.04997 -0.00033 0.00000 -0.00530 -0.00537 2.04459 A9 2.04995 -0.00034 0.00000 -0.00530 -0.00537 2.04458 A10 1.80432 0.00058 0.00000 0.01113 0.01103 1.81536 A11 2.08818 -0.00012 0.00000 0.00049 0.00035 2.08853 A12 2.07444 -0.00010 0.00000 -0.00378 -0.00381 2.07063 A13 1.76380 0.00090 0.00000 0.00983 0.00982 1.77362 A14 1.59513 -0.00047 0.00000 -0.00204 -0.00200 1.59314 A15 2.00170 -0.00033 0.00000 -0.00699 -0.00703 1.99467 A16 1.80445 0.00058 0.00000 0.01107 0.01098 1.81543 A17 1.59495 -0.00046 0.00000 -0.00200 -0.00196 1.59300 A18 1.76389 0.00090 0.00000 0.00985 0.00984 1.77373 A19 2.07458 -0.00010 0.00000 -0.00382 -0.00385 2.07073 A20 2.08803 -0.00012 0.00000 0.00054 0.00040 2.08843 A21 2.00168 -0.00033 0.00000 -0.00700 -0.00703 1.99465 A22 2.12382 0.00036 0.00000 0.00281 0.00270 2.12651 A23 2.04990 -0.00034 0.00000 -0.00528 -0.00535 2.04455 A24 2.04992 -0.00034 0.00000 -0.00528 -0.00535 2.04457 A25 1.80441 0.00058 0.00000 0.01111 0.01102 1.81543 A26 1.59512 -0.00047 0.00000 -0.00205 -0.00201 1.59311 A27 1.76393 0.00090 0.00000 0.00977 0.00976 1.77370 A28 2.07438 -0.00009 0.00000 -0.00373 -0.00376 2.07063 A29 2.08814 -0.00012 0.00000 0.00048 0.00034 2.08849 A30 2.00167 -0.00033 0.00000 -0.00699 -0.00703 1.99464 D1 1.13010 -0.00141 0.00000 -0.02483 -0.02485 1.10525 D2 -1.63842 -0.00038 0.00000 -0.00018 -0.00021 -1.63863 D3 3.07186 0.00005 0.00000 -0.00463 -0.00466 3.06720 D4 0.30333 0.00108 0.00000 0.02001 0.01999 0.32332 D5 -0.60097 -0.00117 0.00000 -0.02780 -0.02778 -0.62875 D6 2.91369 -0.00014 0.00000 -0.00316 -0.00313 2.91056 D7 0.00038 0.00000 0.00000 -0.00006 -0.00006 0.00032 D8 -2.09631 0.00013 0.00000 0.00257 0.00260 -2.09371 D9 2.17107 0.00047 0.00000 0.00904 0.00911 2.18018 D10 -2.17034 -0.00047 0.00000 -0.00913 -0.00920 -2.17954 D11 2.01616 -0.00034 0.00000 -0.00650 -0.00654 2.00961 D12 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D13 2.09705 -0.00014 0.00000 -0.00266 -0.00270 2.09435 D14 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00032 D15 -2.01544 0.00034 0.00000 0.00643 0.00647 -2.00897 D16 -1.13052 0.00141 0.00000 0.02492 0.02495 -1.10558 D17 -3.07196 -0.00006 0.00000 0.00462 0.00465 -3.06732 D18 0.60059 0.00117 0.00000 0.02789 0.02786 0.62846 D19 1.63801 0.00038 0.00000 0.00028 0.00030 1.63830 D20 -0.30344 -0.00109 0.00000 -0.02002 -0.02000 -0.32343 D21 -2.91406 0.00014 0.00000 0.00325 0.00322 -2.91085 D22 0.00052 0.00000 0.00000 -0.00010 -0.00010 0.00041 D23 2.09736 -0.00014 0.00000 -0.00282 -0.00285 2.09451 D24 -2.17005 -0.00048 0.00000 -0.00927 -0.00934 -2.17939 D25 2.17115 0.00048 0.00000 0.00903 0.00910 2.18026 D26 -2.01518 0.00033 0.00000 0.00631 0.00635 -2.00883 D27 0.00059 0.00000 0.00000 -0.00014 -0.00014 0.00045 D28 -2.09622 0.00014 0.00000 0.00258 0.00261 -2.09361 D29 0.00063 0.00000 0.00000 -0.00014 -0.00014 0.00049 D30 2.01640 -0.00034 0.00000 -0.00660 -0.00664 2.00977 D31 1.12987 -0.00141 0.00000 -0.02475 -0.02477 1.10510 D32 -1.63846 -0.00038 0.00000 -0.00023 -0.00025 -1.63871 D33 -0.60116 -0.00117 0.00000 -0.02772 -0.02769 -0.62885 D34 2.91370 -0.00014 0.00000 -0.00320 -0.00317 2.91053 D35 3.07145 0.00006 0.00000 -0.00445 -0.00447 3.06697 D36 0.30312 0.00109 0.00000 0.02007 0.02005 0.32317 D37 -1.13030 0.00141 0.00000 0.02481 0.02484 -1.10545 D38 0.60085 0.00117 0.00000 0.02777 0.02775 0.62859 D39 -3.07195 -0.00005 0.00000 0.00460 0.00463 -3.06732 D40 1.63803 0.00038 0.00000 0.00029 0.00031 1.63835 D41 -2.91401 0.00014 0.00000 0.00325 0.00322 -2.91079 D42 -0.30362 -0.00108 0.00000 -0.01992 -0.01990 -0.32352 Item Value Threshold Converged? Maximum Force 0.012872 0.000450 NO RMS Force 0.004348 0.000300 NO Maximum Displacement 0.091785 0.001800 NO RMS Displacement 0.030445 0.001200 NO Predicted change in Energy=-2.772322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093937 1.219162 -0.176581 2 6 0 1.431543 -0.000353 0.411246 3 6 0 1.093425 -1.219543 -0.176905 4 6 0 -1.093947 -1.219182 -0.176573 5 6 0 -1.431588 0.000350 0.411170 6 6 0 -1.093346 1.219549 -0.176935 7 1 0 1.313215 2.147253 0.345771 8 1 0 1.615782 -0.000546 1.486630 9 1 0 -1.615909 0.000541 1.486541 10 1 0 -1.117415 1.299652 -1.260761 11 1 0 -1.312377 2.147900 0.345059 12 1 0 1.118335 1.299609 -1.260373 13 1 0 1.312376 -2.147913 0.345086 14 1 0 1.117531 -1.299605 -1.260731 15 1 0 -1.118255 -1.299768 -1.260352 16 1 0 -1.313163 -2.147227 0.345890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395254 0.000000 3 C 2.438704 1.395232 0.000000 4 C 3.276027 2.865166 2.187372 0.000000 5 C 2.865175 2.863131 2.865251 1.395243 0.000000 6 C 2.187283 2.865167 3.275841 2.438731 1.395249 7 H 1.087331 2.151860 3.414208 4.171350 3.485314 8 H 2.127506 1.091052 2.127477 3.404989 3.231576 9 H 3.405037 3.231598 3.405312 2.127467 1.091053 10 H 2.464143 3.314032 3.522627 2.742361 2.140618 11 H 2.631541 3.485465 4.171330 3.414242 2.151872 12 H 1.087048 2.140633 2.742380 3.523226 3.314248 13 H 3.414241 2.151881 1.087329 2.631551 3.485504 14 H 2.742284 2.140600 1.087046 2.464244 3.314082 15 H 3.523259 3.314241 2.464106 1.087043 2.140671 16 H 4.171292 3.485219 2.631649 1.087332 2.151831 6 7 8 9 10 6 C 0.000000 7 H 2.631614 0.000000 8 H 3.405210 2.450744 0.000000 9 H 2.127487 3.806507 3.231692 0.000000 10 H 1.087049 3.034359 4.087670 3.079587 0.000000 11 H 1.087331 2.625592 3.806983 2.450768 1.826525 12 H 2.464099 1.826521 3.079591 4.087690 2.235750 13 H 4.171307 4.295166 2.450788 3.807050 4.513129 14 H 3.522602 3.807883 3.079578 4.087735 3.427991 15 H 2.742511 4.513716 4.087646 3.079592 2.599420 16 H 3.414212 5.033927 3.806343 2.450642 3.807969 11 12 13 14 15 11 H 0.000000 12 H 3.034035 0.000000 13 H 5.034216 3.807959 0.000000 14 H 4.513125 2.599214 1.826537 0.000000 15 H 3.808076 3.429153 3.033932 2.235785 0.000000 16 H 4.295127 4.513639 2.625539 3.034463 1.826524 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 -1.093861 1.219229 0.176696 2 6 0 -1.431537 -0.000265 -0.411131 3 6 0 -1.093490 -1.219475 0.177020 4 6 0 1.093882 -1.219241 0.176688 5 6 0 1.431594 0.000272 -0.411055 6 6 0 1.093422 1.219490 0.177050 7 1 0 -1.313085 2.147334 -0.345656 8 1 0 -1.615777 -0.000448 -1.486515 9 1 0 1.615915 0.000452 -1.486426 10 1 0 1.117496 1.299592 1.260876 11 1 0 1.312507 2.147828 -0.344944 12 1 0 -1.118254 1.299678 1.260488 13 1 0 -1.312495 -2.147832 -0.344971 14 1 0 -1.117600 -1.299536 1.260846 15 1 0 1.118185 -1.299828 1.260467 16 1 0 1.313044 -2.147299 -0.345775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462837 3.5908906 2.2907621 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3957385479 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000001 0.000029 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543010592 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0103 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 0.000966055 -0.000390690 0.000298027 2 6 -0.001919155 -0.000002287 -0.000298652 3 6 0.000975039 0.000392547 0.000303239 4 6 -0.000977448 0.000389670 0.000302425 5 6 0.001927903 -0.000005449 -0.000296182 6 6 -0.000969940 -0.000388190 0.000295929 7 1 0.000411529 -0.000178195 -0.000127143 8 1 -0.000112682 0.000000830 0.000099428 9 1 0.000112574 0.000001533 0.000099122 10 1 0.000618549 0.000117421 -0.000072174 11 1 -0.000411622 -0.000178773 -0.000126489 12 1 -0.000619257 0.000116571 -0.000072392 13 1 0.000413655 0.000179282 -0.000126172 14 1 -0.000620813 -0.000118578 -0.000073735 15 1 0.000620094 -0.000113457 -0.000074730 16 1 -0.000414479 0.000177763 -0.000130502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927903 RMS 0.000556351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733389 RMS 0.000294484 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.77D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5469D-01 Trust test= 9.15D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01508 0.02420 0.02470 0.03891 Eigenvalues --- 0.04416 0.04518 0.05493 0.05591 0.06255 Eigenvalues --- 0.06425 0.06695 0.06942 0.06959 0.07369 Eigenvalues --- 0.07969 0.08078 0.08330 0.08350 0.08369 Eigenvalues --- 0.08867 0.10115 0.11722 0.14878 0.14902 Eigenvalues --- 0.16103 0.19387 0.22135 0.36009 0.36436 Eigenvalues --- 0.36559 0.36698 0.36699 0.36699 0.36737 Eigenvalues --- 0.36737 0.36738 0.36776 0.43909 0.46537 Eigenvalues --- 0.48294 0.49627 RFO step: Lambda=-6.73444803D-05 EMin= 6.64641257D-03 Quartic linear search produced a step of -0.03424. Iteration 1 RMS(Cart)= 0.00348039 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63665 -0.00068 -0.00089 -0.00009 -0.00099 2.63566 R2 4.13337 -0.00026 -0.00305 0.00047 -0.00259 4.13078 R3 2.05476 -0.00013 -0.00087 0.00088 0.00001 2.05477 R4 2.05422 0.00007 -0.00083 0.00134 0.00051 2.05473 R5 2.63661 -0.00069 -0.00089 -0.00010 -0.00099 2.63562 R6 2.06179 0.00008 -0.00095 0.00154 0.00059 2.06238 R7 4.13353 -0.00025 -0.00306 0.00057 -0.00249 4.13104 R8 2.05475 -0.00013 -0.00087 0.00087 0.00001 2.05476 R9 2.05422 0.00007 -0.00083 0.00134 0.00052 2.05473 R10 2.63663 -0.00069 -0.00089 -0.00010 -0.00100 2.63563 R11 2.05421 0.00007 -0.00083 0.00134 0.00052 2.05473 R12 2.05476 -0.00013 -0.00087 0.00087 0.00001 2.05477 R13 2.63664 -0.00068 -0.00089 -0.00009 -0.00098 2.63565 R14 2.06179 0.00008 -0.00095 0.00154 0.00059 2.06238 R15 2.05423 0.00007 -0.00083 0.00134 0.00051 2.05474 R16 2.05476 -0.00013 -0.00087 0.00087 0.00001 2.05477 A1 1.81542 -0.00024 -0.00038 -0.00296 -0.00333 1.81209 A2 2.08846 -0.00015 -0.00001 -0.00033 -0.00033 2.08813 A3 2.07065 0.00027 0.00013 0.00216 0.00227 2.07292 A4 1.77378 0.00042 -0.00033 0.00442 0.00409 1.77787 A5 1.59307 -0.00035 0.00007 -0.00436 -0.00429 1.58878 A6 1.99464 -0.00002 0.00024 -0.00029 -0.00004 1.99460 A7 2.12648 0.00073 -0.00009 0.00273 0.00264 2.12912 A8 2.04459 -0.00030 0.00018 -0.00029 -0.00011 2.04448 A9 2.04458 -0.00030 0.00018 -0.00027 -0.00009 2.04449 A10 1.81536 -0.00024 -0.00038 -0.00297 -0.00334 1.81202 A11 2.08853 -0.00015 -0.00001 -0.00033 -0.00033 2.08819 A12 2.07063 0.00027 0.00013 0.00216 0.00228 2.07291 A13 1.77362 0.00042 -0.00034 0.00447 0.00414 1.77775 A14 1.59314 -0.00035 0.00007 -0.00440 -0.00433 1.58881 A15 1.99467 -0.00002 0.00024 -0.00029 -0.00005 1.99462 A16 1.81543 -0.00024 -0.00038 -0.00300 -0.00337 1.81206 A17 1.59300 -0.00035 0.00007 -0.00436 -0.00429 1.58871 A18 1.77373 0.00042 -0.00034 0.00446 0.00413 1.77785 A19 2.07073 0.00027 0.00013 0.00212 0.00224 2.07297 A20 2.08843 -0.00015 -0.00001 -0.00029 -0.00030 2.08813 A21 1.99465 -0.00002 0.00024 -0.00029 -0.00004 1.99461 A22 2.12651 0.00073 -0.00009 0.00272 0.00262 2.12914 A23 2.04455 -0.00030 0.00018 -0.00026 -0.00008 2.04447 A24 2.04457 -0.00030 0.00018 -0.00027 -0.00009 2.04448 A25 1.81543 -0.00024 -0.00038 -0.00297 -0.00334 1.81209 A26 1.59311 -0.00035 0.00007 -0.00437 -0.00430 1.58882 A27 1.77370 0.00042 -0.00033 0.00444 0.00411 1.77781 A28 2.07063 0.00027 0.00013 0.00215 0.00227 2.07290 A29 2.08849 -0.00015 -0.00001 -0.00032 -0.00033 2.08816 A30 1.99464 -0.00002 0.00024 -0.00029 -0.00004 1.99460 D1 1.10525 0.00008 0.00085 0.00477 0.00562 1.11087 D2 -1.63863 -0.00023 0.00001 -0.00125 -0.00124 -1.63987 D3 3.06720 0.00036 0.00016 0.00804 0.00820 3.07540 D4 0.32332 0.00005 -0.00068 0.00202 0.00133 0.32466 D5 -0.62875 0.00054 0.00095 0.01098 0.01193 -0.61681 D6 2.91056 0.00024 0.00011 0.00496 0.00507 2.91563 D7 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D8 -2.09371 -0.00014 -0.00009 -0.00053 -0.00063 -2.09434 D9 2.18018 -0.00008 -0.00031 0.00027 -0.00005 2.18013 D10 -2.17954 0.00008 0.00031 -0.00046 -0.00014 -2.17968 D11 2.00961 -0.00006 0.00022 -0.00089 -0.00067 2.00895 D12 0.00032 0.00000 0.00000 -0.00009 -0.00009 0.00023 D13 2.09435 0.00014 0.00009 0.00034 0.00044 2.09480 D14 0.00032 0.00000 0.00000 -0.00009 -0.00009 0.00024 D15 -2.00897 0.00006 -0.00022 0.00071 0.00049 -2.00848 D16 -1.10558 -0.00008 -0.00085 -0.00466 -0.00551 -1.11109 D17 -3.06732 -0.00036 -0.00016 -0.00798 -0.00814 -3.07545 D18 0.62846 -0.00054 -0.00095 -0.01091 -0.01187 0.61659 D19 1.63830 0.00023 -0.00001 0.00136 0.00135 1.63966 D20 -0.32343 -0.00006 0.00068 -0.00196 -0.00127 -0.32471 D21 -2.91085 -0.00024 -0.00011 -0.00489 -0.00500 -2.91585 D22 0.00041 0.00000 0.00000 -0.00014 -0.00014 0.00028 D23 2.09451 0.00014 0.00010 0.00025 0.00036 2.09488 D24 -2.17939 0.00008 0.00032 -0.00054 -0.00021 -2.17961 D25 2.18026 -0.00008 -0.00031 0.00024 -0.00008 2.18017 D26 -2.00883 0.00006 -0.00022 0.00063 0.00042 -2.00841 D27 0.00045 0.00000 0.00000 -0.00016 -0.00016 0.00029 D28 -2.09361 -0.00014 -0.00009 -0.00057 -0.00067 -2.09428 D29 0.00049 0.00000 0.00000 -0.00017 -0.00017 0.00032 D30 2.00977 -0.00006 0.00023 -0.00097 -0.00074 2.00902 D31 1.10510 0.00008 0.00085 0.00483 0.00568 1.11077 D32 -1.63871 -0.00023 0.00001 -0.00125 -0.00125 -1.63996 D33 -0.62885 0.00054 0.00095 0.01107 0.01202 -0.61683 D34 2.91053 0.00024 0.00011 0.00499 0.00510 2.91563 D35 3.06697 0.00036 0.00015 0.00813 0.00829 3.07526 D36 0.32317 0.00006 -0.00069 0.00205 0.00136 0.32453 D37 -1.10545 -0.00008 -0.00085 -0.00473 -0.00558 -1.11103 D38 0.62859 -0.00054 -0.00095 -0.01095 -0.01190 0.61669 D39 -3.06732 -0.00036 -0.00016 -0.00802 -0.00818 -3.07550 D40 1.63835 0.00023 -0.00001 0.00135 0.00135 1.63969 D41 -2.91079 -0.00024 -0.00011 -0.00487 -0.00498 -2.91577 D42 -0.32352 -0.00005 0.00068 -0.00193 -0.00125 -0.32478 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.010672 0.001800 NO RMS Displacement 0.003484 0.001200 NO Predicted change in Energy=-3.627874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093246 1.219581 -0.176556 2 6 0 1.426232 -0.000336 0.411833 3 6 0 1.092770 -1.219994 -0.176764 4 6 0 -1.093284 -1.219604 -0.176546 5 6 0 -1.426250 0.000331 0.411777 6 6 0 -1.092667 1.219986 -0.176807 7 1 0 1.316912 2.147039 0.345070 8 1 0 1.610165 -0.000466 1.487588 9 1 0 -1.610262 0.000483 1.487518 10 1 0 -1.112122 1.300521 -1.260965 11 1 0 -1.316040 2.147660 0.344560 12 1 0 1.112940 1.300364 -1.260690 13 1 0 1.316085 -2.147672 0.344618 14 1 0 1.112235 -1.300516 -1.260922 15 1 0 -1.112883 -1.300466 -1.260674 16 1 0 -1.316933 -2.147032 0.345140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394733 0.000000 3 C 2.439576 1.394708 0.000000 4 C 3.275750 2.860204 2.186054 0.000000 5 C 2.860169 2.852483 2.860251 1.394716 0.000000 6 C 2.185913 2.860164 3.275613 2.439590 1.394728 7 H 1.087335 2.151192 3.414596 4.173178 3.483926 8 H 2.127227 1.091366 2.127208 3.400629 3.221364 9 H 3.400633 3.221397 3.400850 2.127202 1.091366 10 H 2.458890 3.306618 3.519948 2.743601 2.141783 11 H 2.633924 3.484031 4.173157 3.414621 2.151205 12 H 1.087318 2.141800 2.743631 3.520374 3.306768 13 H 3.414626 2.151209 1.087333 2.634005 3.484082 14 H 2.743556 2.141769 1.087319 2.459011 3.306665 15 H 3.520363 3.306769 2.458910 1.087316 2.141813 16 H 4.173154 3.483922 2.634094 1.087336 2.151177 6 7 8 9 10 6 C 0.000000 7 H 2.633981 0.000000 8 H 3.400737 2.450126 0.000000 9 H 2.127222 3.805422 3.220427 0.000000 10 H 1.087319 3.032515 4.081415 3.080975 0.000000 11 H 1.087335 2.632953 3.805737 2.450161 1.826729 12 H 2.458855 1.826727 3.080977 4.081442 2.225062 13 H 4.173139 4.294711 2.450175 3.805823 4.512662 14 H 3.519919 3.808772 3.080969 4.081484 3.422449 15 H 2.743694 4.513049 4.081413 3.080976 2.600987 16 H 3.414607 5.037478 3.805370 2.450080 3.808825 11 12 13 14 15 11 H 0.000000 12 H 3.032274 0.000000 13 H 5.037654 3.808836 0.000000 14 H 4.512650 2.600880 1.826742 0.000000 15 H 3.808887 3.423244 3.032260 2.225117 0.000000 16 H 4.294692 4.513038 2.633018 3.032636 1.826732 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 -1.093140 1.219676 0.176836 2 6 0 -1.426224 -0.000215 -0.411554 3 6 0 -1.092860 -1.219900 0.177043 4 6 0 1.093194 -1.219685 0.176826 5 6 0 1.426258 0.000223 -0.411497 6 6 0 1.092773 1.219905 0.177086 7 1 0 -1.316731 2.147151 -0.344791 8 1 0 -1.610157 -0.000330 -1.487308 9 1 0 1.610270 0.000360 -1.487239 10 1 0 1.112234 1.300438 1.261245 11 1 0 1.316221 2.147560 -0.344281 12 1 0 -1.112828 1.300459 1.260970 13 1 0 -1.316249 -2.147559 -0.344339 14 1 0 -1.112331 -1.300420 1.261202 15 1 0 1.112786 -1.300549 1.260954 16 1 0 1.316768 -2.147132 -0.344861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434623 3.6027717 2.2951911 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5178992747 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543056385 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0102 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 0.000777577 -0.000278857 0.000133703 2 6 -0.000447238 -0.000004824 -0.000345166 3 6 0.000792664 0.000283497 0.000136856 4 6 -0.000794169 0.000282926 0.000135766 5 6 0.000450436 -0.000007712 -0.000343798 6 6 -0.000779253 -0.000276756 0.000131925 7 1 0.000194302 -0.000166039 -0.000085651 8 1 -0.000079213 -0.000000051 -0.000141956 9 1 0.000079853 0.000001009 -0.000142177 10 1 0.000199762 -0.000010875 0.000194387 11 1 -0.000194792 -0.000166656 -0.000084617 12 1 -0.000199939 -0.000011822 0.000193983 13 1 0.000195572 0.000166871 -0.000084179 14 1 -0.000203237 0.000009924 0.000194233 15 1 0.000202491 0.000013335 0.000193385 16 1 -0.000194816 0.000166030 -0.000086693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794169 RMS 0.000294267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570117 RMS 0.000178958 Search for a local minimum. Step number 3 out of a maximum of 98 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= -4.58D-05 DEPred=-3.63D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0904D-01 Trust test= 1.26D+00 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00667 0.01513 0.02250 0.02465 0.02804 Eigenvalues --- 0.04390 0.04526 0.05488 0.05572 0.06261 Eigenvalues --- 0.06443 0.06698 0.06934 0.07320 0.07947 Eigenvalues --- 0.07951 0.08074 0.08332 0.08363 0.08878 Eigenvalues --- 0.09094 0.10096 0.10472 0.14917 0.14939 Eigenvalues --- 0.16054 0.19382 0.21841 0.36436 0.36463 Eigenvalues --- 0.36698 0.36699 0.36699 0.36701 0.36737 Eigenvalues --- 0.36737 0.36738 0.37333 0.43885 0.46522 Eigenvalues --- 0.48021 0.48309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.03111415D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33780 -0.33780 Iteration 1 RMS(Cart)= 0.00325496 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00056 -0.00033 -0.00139 -0.00172 2.63394 R2 4.13078 0.00051 -0.00087 0.01077 0.00990 4.14067 R3 2.05477 -0.00014 0.00000 -0.00036 -0.00035 2.05441 R4 2.05473 -0.00020 0.00017 -0.00057 -0.00039 2.05434 R5 2.63562 -0.00057 -0.00033 -0.00140 -0.00174 2.63388 R6 2.06238 -0.00015 0.00020 -0.00038 -0.00018 2.06220 R7 4.13104 0.00052 -0.00084 0.01094 0.01010 4.14114 R8 2.05476 -0.00014 0.00000 -0.00036 -0.00035 2.05441 R9 2.05473 -0.00020 0.00017 -0.00057 -0.00039 2.05434 R10 2.63563 -0.00057 -0.00034 -0.00141 -0.00175 2.63389 R11 2.05473 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R12 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 R13 2.63565 -0.00056 -0.00033 -0.00138 -0.00172 2.63394 R14 2.06238 -0.00015 0.00020 -0.00038 -0.00018 2.06220 R15 2.05474 -0.00020 0.00017 -0.00057 -0.00039 2.05434 R16 2.05477 -0.00014 0.00000 -0.00036 -0.00035 2.05441 A1 1.81209 -0.00002 -0.00113 -0.00042 -0.00154 1.81054 A2 2.08813 -0.00009 -0.00011 -0.00048 -0.00059 2.08754 A3 2.07292 0.00007 0.00077 0.00036 0.00112 2.07404 A4 1.77787 0.00021 0.00138 0.00300 0.00438 1.78225 A5 1.58878 -0.00017 -0.00145 -0.00246 -0.00391 1.58488 A6 1.99460 0.00002 -0.00001 0.00003 0.00002 1.99462 A7 2.12912 0.00020 0.00089 0.00113 0.00202 2.13114 A8 2.04448 -0.00009 -0.00004 -0.00030 -0.00034 2.04414 A9 2.04449 -0.00009 -0.00003 -0.00029 -0.00033 2.04416 A10 1.81202 -0.00002 -0.00113 -0.00044 -0.00156 1.81046 A11 2.08819 -0.00009 -0.00011 -0.00049 -0.00060 2.08760 A12 2.07291 0.00007 0.00077 0.00038 0.00114 2.07405 A13 1.77775 0.00021 0.00140 0.00304 0.00444 1.78219 A14 1.58881 -0.00017 -0.00146 -0.00252 -0.00398 1.58483 A15 1.99462 0.00002 -0.00002 0.00003 0.00002 1.99465 A16 1.81206 -0.00002 -0.00114 -0.00047 -0.00160 1.81046 A17 1.58871 -0.00017 -0.00145 -0.00248 -0.00393 1.58478 A18 1.77785 0.00021 0.00139 0.00302 0.00441 1.78226 A19 2.07297 0.00007 0.00076 0.00035 0.00110 2.07407 A20 2.08813 -0.00009 -0.00010 -0.00046 -0.00056 2.08757 A21 1.99461 0.00002 -0.00001 0.00004 0.00003 1.99464 A22 2.12914 0.00020 0.00089 0.00112 0.00201 2.13114 A23 2.04447 -0.00009 -0.00003 -0.00028 -0.00032 2.04415 A24 2.04448 -0.00009 -0.00003 -0.00029 -0.00033 2.04415 A25 1.81209 -0.00002 -0.00113 -0.00042 -0.00155 1.81055 A26 1.58882 -0.00017 -0.00145 -0.00247 -0.00392 1.58489 A27 1.77781 0.00021 0.00139 0.00302 0.00441 1.78222 A28 2.07290 0.00007 0.00077 0.00036 0.00112 2.07402 A29 2.08816 -0.00009 -0.00011 -0.00049 -0.00060 2.08756 A30 1.99460 0.00002 -0.00002 0.00003 0.00002 1.99462 D1 1.11087 -0.00007 0.00190 0.00031 0.00221 1.11308 D2 -1.63987 -0.00012 -0.00042 -0.00116 -0.00158 -1.64145 D3 3.07540 0.00013 0.00277 0.00353 0.00631 3.08171 D4 0.32466 0.00008 0.00045 0.00207 0.00252 0.32717 D5 -0.61681 0.00012 0.00403 0.00337 0.00740 -0.60941 D6 2.91563 0.00007 0.00171 0.00190 0.00361 2.91924 D7 0.00022 0.00000 -0.00003 -0.00009 -0.00012 0.00010 D8 -2.09434 -0.00002 -0.00021 0.00033 0.00010 -2.09423 D9 2.18013 -0.00002 -0.00002 0.00053 0.00052 2.18065 D10 -2.17968 0.00002 -0.00005 -0.00072 -0.00076 -2.18044 D11 2.00895 0.00000 -0.00023 -0.00030 -0.00053 2.00841 D12 0.00023 0.00000 -0.00003 -0.00009 -0.00012 0.00011 D13 2.09480 0.00002 0.00015 -0.00051 -0.00035 2.09445 D14 0.00024 0.00000 -0.00003 -0.00009 -0.00012 0.00011 D15 -2.00848 0.00000 0.00017 0.00012 0.00029 -2.00819 D16 -1.11109 0.00008 -0.00186 -0.00020 -0.00206 -1.11314 D17 -3.07545 -0.00013 -0.00275 -0.00346 -0.00621 -3.08166 D18 0.61659 -0.00012 -0.00401 -0.00333 -0.00734 0.60925 D19 1.63966 0.00012 0.00046 0.00127 0.00173 1.64139 D20 -0.32471 -0.00008 -0.00043 -0.00199 -0.00242 -0.32713 D21 -2.91585 -0.00007 -0.00169 -0.00186 -0.00355 -2.91940 D22 0.00028 0.00000 -0.00005 -0.00012 -0.00017 0.00011 D23 2.09488 0.00002 0.00012 -0.00056 -0.00043 2.09445 D24 -2.17961 0.00002 -0.00007 -0.00076 -0.00083 -2.18044 D25 2.18017 -0.00002 -0.00003 0.00051 0.00048 2.18065 D26 -2.00841 0.00000 0.00014 0.00007 0.00022 -2.00820 D27 0.00029 0.00000 -0.00005 -0.00013 -0.00019 0.00010 D28 -2.09428 -0.00002 -0.00023 0.00029 0.00006 -2.09422 D29 0.00032 0.00000 -0.00006 -0.00015 -0.00020 0.00012 D30 2.00902 0.00000 -0.00025 -0.00035 -0.00061 2.00842 D31 1.11077 -0.00007 0.00192 0.00034 0.00225 1.11303 D32 -1.63996 -0.00012 -0.00042 -0.00115 -0.00158 -1.64153 D33 -0.61683 0.00012 0.00406 0.00345 0.00751 -0.60932 D34 2.91563 0.00007 0.00172 0.00196 0.00368 2.91931 D35 3.07526 0.00013 0.00280 0.00356 0.00636 3.08162 D36 0.32453 0.00008 0.00046 0.00207 0.00253 0.32707 D37 -1.11103 0.00007 -0.00188 -0.00025 -0.00214 -1.11317 D38 0.61669 -0.00012 -0.00402 -0.00333 -0.00735 0.60934 D39 -3.07550 -0.00013 -0.00276 -0.00350 -0.00626 -3.08176 D40 1.63969 0.00012 0.00045 0.00124 0.00170 1.64139 D41 -2.91577 -0.00007 -0.00168 -0.00183 -0.00351 -2.91928 D42 -0.32478 -0.00008 -0.00042 -0.00201 -0.00243 -0.32721 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.013930 0.001800 NO RMS Displacement 0.003257 0.001200 NO Predicted change in Energy=-1.579369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095855 1.219443 -0.176271 2 6 0 1.426555 -0.000318 0.411575 3 6 0 1.095446 -1.219898 -0.176336 4 6 0 -1.095952 -1.219466 -0.176264 5 6 0 -1.426548 0.000310 0.411536 6 6 0 -1.095294 1.219876 -0.176394 7 1 0 1.324185 2.146052 0.344452 8 1 0 1.611231 -0.000375 1.487105 9 1 0 -1.611289 0.000411 1.487054 10 1 0 -1.110543 1.300609 -1.260396 11 1 0 -1.323276 2.146640 0.344204 12 1 0 1.111237 1.300293 -1.260261 13 1 0 1.323394 -2.146649 0.344296 14 1 0 1.110651 -1.300650 -1.260337 15 1 0 -1.111205 -1.300338 -1.260254 16 1 0 -1.324304 -2.146061 0.344472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393823 0.000000 3 C 2.439341 1.393789 0.000000 4 C 3.279069 2.862677 2.191398 0.000000 5 C 2.862573 2.853103 2.862683 1.393792 0.000000 6 C 2.191150 2.862570 3.279000 2.439342 1.393819 7 H 1.087148 2.149857 3.413672 4.177908 3.489304 8 H 2.126120 1.091269 2.126101 3.403207 3.222569 9 H 3.403134 3.222600 3.403298 2.126100 1.091269 10 H 2.459696 3.305263 3.520586 2.743416 2.141493 11 H 2.642496 3.489346 4.177889 3.413683 2.149868 12 H 1.087110 2.141506 2.743447 3.520783 3.305331 13 H 3.413699 2.149862 1.087146 2.642705 3.489432 14 H 2.743407 2.141483 1.087111 2.459858 3.305304 15 H 3.520715 3.305343 2.459809 1.087110 2.141497 16 H 4.177914 3.489404 2.642766 1.087147 2.149851 6 7 8 9 10 6 C 0.000000 7 H 2.642530 0.000000 8 H 3.403164 2.448509 0.000000 9 H 2.126125 3.811341 3.222520 0.000000 10 H 1.087111 3.036151 4.080364 3.080543 0.000000 11 H 1.087147 2.647462 3.811460 2.448542 1.826408 12 H 2.459678 1.826406 3.080544 4.080390 2.221780 13 H 4.177878 4.292701 2.448541 3.811578 4.514717 14 H 3.520536 3.807978 3.080540 4.080425 3.420562 15 H 2.743444 4.514843 4.080386 3.080542 2.600947 16 H 3.413690 5.043484 3.811423 2.448508 3.807995 11 12 13 14 15 11 H 0.000000 12 H 3.036028 0.000000 13 H 5.043530 3.808021 0.000000 14 H 4.514682 2.600942 1.826423 0.000000 15 H 3.808007 3.420896 3.036132 2.221856 0.000000 16 H 4.292701 4.514906 2.647699 3.036303 1.826419 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 -1.095685 1.219596 0.176650 2 6 0 -1.426545 -0.000122 -0.411197 3 6 0 -1.095597 -1.219745 0.176714 4 6 0 1.095801 -1.219602 0.176643 5 6 0 1.426558 0.000131 -0.411157 6 6 0 1.095465 1.219740 0.176772 7 1 0 -1.323893 2.146234 -0.344073 8 1 0 -1.611222 -0.000155 -1.486726 9 1 0 1.611299 0.000207 -1.486676 10 1 0 1.110724 1.300471 1.260774 11 1 0 1.323568 2.146474 -0.343826 12 1 0 -1.111056 1.300447 1.260640 13 1 0 -1.323667 -2.146467 -0.343918 14 1 0 -1.110812 -1.300495 1.260715 15 1 0 1.111044 -1.300476 1.260633 16 1 0 1.324032 -2.146227 -0.344094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454852 3.5938412 2.2916781 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4596826481 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543076814 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0102 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 0.000595829 0.000154661 -0.000104628 2 6 -0.000197307 -0.000009336 0.000088190 3 6 0.000623557 -0.000145686 -0.000101602 4 6 -0.000624109 -0.000143875 -0.000102763 5 6 0.000195825 -0.000011569 0.000088245 6 6 -0.000595286 0.000156240 -0.000105572 7 1 -0.000067323 -0.000001177 0.000010946 8 1 0.000064153 -0.000000606 -0.000086043 9 1 -0.000063249 0.000000369 -0.000085993 10 1 0.000066200 -0.000041090 0.000090602 11 1 0.000066611 -0.000001668 0.000011839 12 1 -0.000065921 -0.000041838 0.000090199 13 1 -0.000067704 0.000001688 0.000012351 14 1 -0.000071445 0.000040738 0.000091372 15 1 0.000070738 0.000041798 0.000090995 16 1 0.000069434 0.000001349 0.000011861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624109 RMS 0.000194428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414933 RMS 0.000073363 Search for a local minimum. Step number 4 out of a maximum of 98 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= -2.04D-05 DEPred=-1.58D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8145D-02 Trust test= 1.29D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01514 0.01692 0.02462 0.02499 Eigenvalues --- 0.04369 0.04525 0.05477 0.05745 0.06269 Eigenvalues --- 0.06463 0.06703 0.06920 0.07011 0.07538 Eigenvalues --- 0.07928 0.08070 0.08321 0.08364 0.08652 Eigenvalues --- 0.08893 0.10091 0.12252 0.14939 0.14960 Eigenvalues --- 0.16027 0.19380 0.21903 0.36436 0.36494 Eigenvalues --- 0.36698 0.36699 0.36699 0.36737 0.36737 Eigenvalues --- 0.36738 0.36784 0.38598 0.43894 0.46523 Eigenvalues --- 0.48316 0.51251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.00608103D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45160 -0.49360 0.04200 Iteration 1 RMS(Cart)= 0.00217415 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63394 0.00008 -0.00074 0.00046 -0.00028 2.63366 R2 4.14067 0.00040 0.00458 0.00569 0.01027 4.15094 R3 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05437 R4 2.05434 -0.00009 -0.00020 -0.00006 -0.00026 2.05408 R5 2.63388 0.00007 -0.00074 0.00042 -0.00032 2.63356 R6 2.06220 -0.00007 -0.00011 0.00000 -0.00011 2.06209 R7 4.14114 0.00041 0.00467 0.00596 0.01062 4.15177 R8 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05437 R9 2.05434 -0.00010 -0.00020 -0.00007 -0.00027 2.05408 R10 2.63389 0.00007 -0.00075 0.00042 -0.00032 2.63356 R11 2.05434 -0.00009 -0.00020 -0.00007 -0.00026 2.05408 R12 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05437 R13 2.63394 0.00008 -0.00073 0.00046 -0.00028 2.63366 R14 2.06220 -0.00007 -0.00011 0.00000 -0.00011 2.06209 R15 2.05434 -0.00009 -0.00020 -0.00006 -0.00026 2.05408 R16 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05437 A1 1.81054 -0.00001 -0.00056 -0.00079 -0.00134 1.80920 A2 2.08754 0.00003 -0.00025 0.00055 0.00030 2.08783 A3 2.07404 -0.00001 0.00041 0.00023 0.00064 2.07467 A4 1.78225 -0.00003 0.00181 -0.00045 0.00136 1.78361 A5 1.58488 -0.00004 -0.00158 -0.00114 -0.00273 1.58215 A6 1.99462 0.00002 0.00001 0.00046 0.00047 1.99509 A7 2.13114 0.00006 0.00080 0.00080 0.00160 2.13274 A8 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A9 2.04416 -0.00002 -0.00015 0.00010 -0.00005 2.04410 A10 1.81046 -0.00002 -0.00057 -0.00084 -0.00140 1.80905 A11 2.08760 0.00003 -0.00026 0.00056 0.00030 2.08790 A12 2.07405 0.00000 0.00042 0.00027 0.00068 2.07473 A13 1.78219 -0.00002 0.00183 -0.00043 0.00140 1.78360 A14 1.58483 -0.00005 -0.00162 -0.00121 -0.00283 1.58200 A15 1.99465 0.00002 0.00001 0.00047 0.00049 1.99513 A16 1.81046 -0.00002 -0.00058 -0.00084 -0.00142 1.80904 A17 1.58478 -0.00004 -0.00159 -0.00119 -0.00279 1.58200 A18 1.78226 -0.00003 0.00182 -0.00046 0.00136 1.78362 A19 2.07407 0.00000 0.00040 0.00026 0.00065 2.07472 A20 2.08757 0.00003 -0.00024 0.00057 0.00033 2.08790 A21 1.99464 0.00002 0.00002 0.00048 0.00049 1.99513 A22 2.13114 0.00006 0.00080 0.00080 0.00159 2.13273 A23 2.04415 -0.00002 -0.00014 0.00010 -0.00004 2.04411 A24 2.04415 -0.00002 -0.00015 0.00010 -0.00005 2.04410 A25 1.81055 -0.00002 -0.00056 -0.00079 -0.00135 1.80920 A26 1.58489 -0.00004 -0.00159 -0.00115 -0.00274 1.58215 A27 1.78222 -0.00002 0.00182 -0.00044 0.00138 1.78360 A28 2.07402 0.00000 0.00041 0.00024 0.00065 2.07467 A29 2.08756 0.00003 -0.00026 0.00054 0.00028 2.08784 A30 1.99462 0.00002 0.00001 0.00046 0.00047 1.99509 D1 1.11308 0.00000 0.00076 0.00131 0.00207 1.11515 D2 -1.64145 -0.00004 -0.00066 -0.00161 -0.00227 -1.64372 D3 3.08171 -0.00003 0.00250 0.00045 0.00295 3.08466 D4 0.32717 -0.00006 0.00108 -0.00247 -0.00139 0.32579 D5 -0.60941 0.00006 0.00284 0.00306 0.00590 -0.60351 D6 2.91924 0.00002 0.00142 0.00014 0.00156 2.92080 D7 0.00010 0.00000 -0.00005 -0.00004 -0.00009 0.00001 D8 -2.09423 0.00002 0.00007 0.00017 0.00024 -2.09399 D9 2.18065 0.00002 0.00024 0.00003 0.00026 2.18091 D10 -2.18044 -0.00002 -0.00034 -0.00011 -0.00045 -2.18088 D11 2.00841 0.00000 -0.00021 0.00010 -0.00012 2.00829 D12 0.00011 0.00000 -0.00005 -0.00004 -0.00009 0.00002 D13 2.09445 -0.00002 -0.00018 -0.00025 -0.00042 2.09403 D14 0.00011 0.00000 -0.00005 -0.00004 -0.00009 0.00002 D15 -2.00819 0.00000 0.00011 -0.00018 -0.00007 -2.00826 D16 -1.11314 0.00000 -0.00070 -0.00124 -0.00194 -1.11508 D17 -3.08166 0.00003 -0.00246 -0.00038 -0.00284 -3.08450 D18 0.60925 -0.00006 -0.00282 -0.00309 -0.00591 0.60334 D19 1.64139 0.00004 0.00072 0.00167 0.00240 1.64379 D20 -0.32713 0.00006 -0.00104 0.00254 0.00150 -0.32563 D21 -2.91940 -0.00003 -0.00139 -0.00018 -0.00157 -2.92097 D22 0.00011 0.00000 -0.00007 -0.00004 -0.00011 0.00000 D23 2.09445 -0.00002 -0.00021 -0.00025 -0.00045 2.09399 D24 -2.18044 -0.00002 -0.00037 -0.00010 -0.00047 -2.18091 D25 2.18065 0.00001 0.00022 0.00002 0.00024 2.18089 D26 -2.00820 0.00000 0.00008 -0.00018 -0.00010 -2.00830 D27 0.00010 0.00000 -0.00008 -0.00004 -0.00012 -0.00001 D28 -2.09422 0.00002 0.00005 0.00017 0.00021 -2.09401 D29 0.00012 0.00000 -0.00009 -0.00004 -0.00013 -0.00001 D30 2.00842 0.00000 -0.00024 0.00010 -0.00014 2.00827 D31 1.11303 0.00000 0.00078 0.00128 0.00207 1.11509 D32 -1.64153 -0.00004 -0.00066 -0.00162 -0.00228 -1.64381 D33 -0.60932 0.00006 0.00289 0.00311 0.00600 -0.60331 D34 2.91931 0.00003 0.00145 0.00021 0.00166 2.92097 D35 3.08162 -0.00003 0.00253 0.00039 0.00292 3.08454 D36 0.32707 -0.00007 0.00109 -0.00251 -0.00143 0.32564 D37 -1.11317 0.00000 -0.00073 -0.00127 -0.00200 -1.11517 D38 0.60934 -0.00006 -0.00282 -0.00303 -0.00585 0.60349 D39 -3.08176 0.00003 -0.00248 -0.00043 -0.00291 -3.08468 D40 1.64139 0.00004 0.00071 0.00163 0.00234 1.64373 D41 -2.91928 -0.00002 -0.00138 -0.00013 -0.00151 -2.92079 D42 -0.32721 0.00006 -0.00104 0.00248 0.00143 -0.32577 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008097 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-5.448087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098564 1.219829 -0.176190 2 6 0 1.427417 -0.000308 0.411562 3 6 0 1.098261 -1.220314 -0.176161 4 6 0 -1.098760 -1.219851 -0.176191 5 6 0 -1.427404 0.000296 0.411526 6 6 0 -1.098018 1.220287 -0.176228 7 1 0 1.328363 2.146242 0.344192 8 1 0 1.613627 -0.000321 1.486768 9 1 0 -1.613656 0.000363 1.486724 10 1 0 -1.110325 1.300940 -1.260133 11 1 0 -1.327433 2.146808 0.344131 12 1 0 1.110937 1.300498 -1.260093 13 1 0 1.327656 -2.146814 0.344241 14 1 0 1.110439 -1.301001 -1.260064 15 1 0 -1.110935 -1.300520 -1.260095 16 1 0 -1.328589 -2.146255 0.344191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393675 0.000000 3 C 2.440142 1.393620 0.000000 4 C 3.283332 2.866062 2.197020 0.000000 5 C 2.865865 2.854821 2.866050 1.393621 0.000000 6 C 2.196582 2.865863 3.283317 2.440138 1.393674 7 H 1.087128 2.149890 3.414295 4.182380 3.493403 8 H 2.125908 1.091211 2.125868 3.407305 3.225525 9 H 3.407128 3.225539 3.407305 2.125871 1.091211 10 H 2.461849 3.305744 3.522721 2.743985 2.141648 11 H 2.648676 3.493401 4.182368 3.414296 2.149895 12 H 1.086971 2.141655 2.744005 3.522749 3.305754 13 H 3.414325 2.149877 1.087126 2.649076 3.493560 14 H 2.743995 2.141638 1.086971 2.462098 3.305788 15 H 3.522626 3.305786 2.462091 1.086971 2.141634 16 H 4.182390 3.493594 2.649101 1.087126 2.149879 6 7 8 9 10 6 C 0.000000 7 H 2.648689 0.000000 8 H 3.407118 2.448385 0.000000 9 H 2.125913 3.816497 3.227283 0.000000 10 H 1.086971 3.039011 4.081501 3.080595 0.000000 11 H 1.087127 2.655795 3.816492 2.448401 1.826552 12 H 2.461845 1.826551 3.080596 4.081515 2.221261 13 H 4.182362 4.293056 2.448383 3.816667 4.517164 14 H 3.522624 3.808492 3.080593 4.081555 3.420803 15 H 2.743976 4.517087 4.081545 3.080591 2.601460 16 H 3.414323 5.048260 3.816694 2.448390 3.808497 11 12 13 14 15 11 H 0.000000 12 H 3.038984 0.000000 13 H 5.048235 3.808519 0.000000 14 H 4.517084 2.601499 1.826575 0.000000 15 H 3.808475 3.420820 3.039216 2.221374 0.000000 16 H 4.293063 4.517203 2.656245 3.039235 1.826575 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 -1.098331 1.220039 0.176620 2 6 0 -1.427408 -0.000037 -0.411132 3 6 0 -1.098475 -1.220103 0.176591 4 6 0 1.098546 -1.220043 0.176621 5 6 0 1.427413 0.000044 -0.411096 6 6 0 1.098252 1.220095 0.176658 7 1 0 -1.327959 2.146495 -0.343762 8 1 0 -1.613617 -0.000016 -1.486338 9 1 0 1.613666 0.000076 -1.486294 10 1 0 1.110573 1.300746 1.260563 11 1 0 1.327836 2.146573 -0.343701 12 1 0 -1.110689 1.300711 1.260523 13 1 0 -1.328040 -2.146561 -0.343811 14 1 0 -1.110668 -1.300788 1.260494 15 1 0 1.110706 -1.300714 1.260525 16 1 0 1.328205 -2.146489 -0.343761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437023 3.5836177 2.2868984 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3314057032 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543084690 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0102 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 0.000434434 0.000061089 -0.000082389 2 6 -0.000139933 -0.000017336 0.000076683 3 6 0.000484172 -0.000044526 -0.000076227 4 6 -0.000484151 -0.000042049 -0.000076948 5 6 0.000137668 -0.000018526 0.000076096 6 6 -0.000433273 0.000061992 -0.000082411 7 1 -0.000163879 -0.000003316 0.000034959 8 1 0.000073130 -0.000000339 -0.000051173 9 1 -0.000072661 0.000000016 -0.000050971 10 1 0.000007853 -0.000041894 0.000030790 11 1 0.000163272 -0.000003540 0.000035299 12 1 -0.000007621 -0.000042317 0.000030643 13 1 -0.000166454 0.000003531 0.000035978 14 1 -0.000016138 0.000042103 0.000031570 15 1 0.000015737 0.000041683 0.000031621 16 1 0.000167844 0.000003428 0.000036479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484172 RMS 0.000149632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263053 RMS 0.000058053 Search for a local minimum. Step number 5 out of a maximum of 98 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= -7.88D-06 DEPred=-5.45D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.4853D-01 6.7345D-02 Trust test= 1.45D+00 RLast= 2.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00665 0.01080 0.01516 0.02459 0.02478 Eigenvalues --- 0.04355 0.04529 0.05470 0.05908 0.06266 Eigenvalues --- 0.06475 0.06603 0.06702 0.06908 0.07487 Eigenvalues --- 0.07920 0.08069 0.08315 0.08364 0.08730 Eigenvalues --- 0.08900 0.10083 0.13446 0.14963 0.14983 Eigenvalues --- 0.16003 0.19375 0.22656 0.36436 0.36497 Eigenvalues --- 0.36698 0.36699 0.36699 0.36737 0.36737 Eigenvalues --- 0.36738 0.36805 0.38335 0.43904 0.46527 Eigenvalues --- 0.48325 0.50891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.22822265D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04821 -1.25080 0.14318 0.05941 Iteration 1 RMS(Cart)= 0.00174577 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 0.00001 0.00011 -0.00051 -0.00040 2.63327 R2 4.15094 0.00023 0.00891 0.00246 0.01137 4.16231 R3 2.05437 -0.00002 0.00003 -0.00015 -0.00012 2.05426 R4 2.05408 -0.00003 -0.00023 0.00005 -0.00018 2.05390 R5 2.63356 -0.00001 0.00008 -0.00058 -0.00050 2.63306 R6 2.06209 -0.00004 -0.00011 0.00001 -0.00010 2.06199 R7 4.15177 0.00026 0.00924 0.00301 0.01225 4.16401 R8 2.05437 -0.00002 0.00003 -0.00015 -0.00012 2.05425 R9 2.05408 -0.00003 -0.00023 0.00005 -0.00018 2.05389 R10 2.63356 -0.00001 0.00007 -0.00058 -0.00051 2.63305 R11 2.05408 -0.00003 -0.00023 0.00005 -0.00018 2.05389 R12 2.05437 -0.00002 0.00003 -0.00015 -0.00012 2.05425 R13 2.63366 0.00001 0.00012 -0.00051 -0.00039 2.63327 R14 2.06209 -0.00004 -0.00011 0.00002 -0.00010 2.06199 R15 2.05408 -0.00003 -0.00023 0.00005 -0.00018 2.05390 R16 2.05437 -0.00002 0.00003 -0.00015 -0.00012 2.05426 A1 1.80920 0.00000 -0.00090 -0.00049 -0.00139 1.80781 A2 2.08783 0.00005 0.00045 0.00014 0.00059 2.08842 A3 2.07467 -0.00002 0.00031 0.00037 0.00068 2.07535 A4 1.78361 -0.00012 0.00029 -0.00117 -0.00088 1.78274 A5 1.58215 0.00002 -0.00181 -0.00037 -0.00219 1.57996 A6 1.99509 0.00002 0.00049 0.00058 0.00106 1.99615 A7 2.13274 -0.00006 0.00111 -0.00012 0.00099 2.13373 A8 2.04409 0.00003 0.00002 0.00028 0.00029 2.04438 A9 2.04410 0.00003 0.00002 0.00028 0.00029 2.04439 A10 1.80905 0.00000 -0.00096 -0.00059 -0.00155 1.80751 A11 2.08790 0.00005 0.00045 0.00018 0.00063 2.08852 A12 2.07473 -0.00002 0.00035 0.00041 0.00076 2.07548 A13 1.78360 -0.00012 0.00032 -0.00117 -0.00085 1.78275 A14 1.58200 0.00001 -0.00190 -0.00047 -0.00237 1.57963 A15 1.99513 0.00002 0.00051 0.00061 0.00111 1.99624 A16 1.80904 0.00000 -0.00096 -0.00059 -0.00155 1.80749 A17 1.58200 0.00001 -0.00187 -0.00047 -0.00234 1.57966 A18 1.78362 -0.00012 0.00029 -0.00118 -0.00089 1.78273 A19 2.07472 -0.00002 0.00033 0.00042 0.00074 2.07546 A20 2.08790 0.00005 0.00047 0.00017 0.00064 2.08854 A21 1.99513 0.00002 0.00051 0.00061 0.00111 1.99625 A22 2.13273 -0.00006 0.00111 -0.00012 0.00099 2.13372 A23 2.04411 0.00003 0.00002 0.00028 0.00029 2.04440 A24 2.04410 0.00003 0.00002 0.00027 0.00028 2.04438 A25 1.80920 0.00000 -0.00090 -0.00049 -0.00139 1.80781 A26 1.58215 0.00002 -0.00183 -0.00037 -0.00220 1.57995 A27 1.78360 -0.00012 0.00031 -0.00116 -0.00085 1.78274 A28 2.07467 -0.00002 0.00032 0.00038 0.00069 2.07535 A29 2.08784 0.00005 0.00044 0.00014 0.00057 2.08842 A30 1.99509 0.00002 0.00049 0.00058 0.00106 1.99615 D1 1.11515 0.00003 0.00139 0.00125 0.00263 1.11778 D2 -1.64372 0.00002 -0.00199 -0.00010 -0.00209 -1.64581 D3 3.08466 -0.00009 0.00133 -0.00050 0.00083 3.08549 D4 0.32579 -0.00010 -0.00204 -0.00185 -0.00389 0.32190 D5 -0.60351 0.00002 0.00397 0.00186 0.00583 -0.59768 D6 2.92080 0.00001 0.00060 0.00051 0.00111 2.92191 D7 0.00001 0.00000 -0.00006 0.00000 -0.00007 -0.00006 D8 -2.09399 0.00002 0.00027 -0.00021 0.00005 -2.09394 D9 2.18091 0.00001 0.00017 -0.00058 -0.00041 2.18051 D10 -2.18088 -0.00001 -0.00031 0.00057 0.00027 -2.18062 D11 2.00829 0.00001 0.00002 0.00036 0.00039 2.00868 D12 0.00002 0.00000 -0.00007 -0.00001 -0.00007 -0.00006 D13 2.09403 -0.00002 -0.00040 0.00020 -0.00020 2.09383 D14 0.00002 0.00000 -0.00007 -0.00001 -0.00008 -0.00006 D15 -2.00826 -0.00001 -0.00016 -0.00038 -0.00054 -2.00880 D16 -1.11508 -0.00003 -0.00129 -0.00119 -0.00248 -1.11757 D17 -3.08450 0.00009 -0.00124 0.00061 -0.00063 -3.08513 D18 0.60334 -0.00003 -0.00400 -0.00197 -0.00597 0.59737 D19 1.64379 -0.00002 0.00208 0.00015 0.00224 1.64603 D20 -0.32563 0.00010 0.00214 0.00196 0.00410 -0.32153 D21 -2.92097 -0.00001 -0.00063 -0.00062 -0.00125 -2.92222 D22 0.00000 0.00000 -0.00007 0.00000 -0.00007 -0.00008 D23 2.09399 -0.00002 -0.00041 0.00021 -0.00020 2.09379 D24 -2.18091 -0.00001 -0.00031 0.00059 0.00028 -2.18063 D25 2.18089 0.00001 0.00016 -0.00058 -0.00042 2.18047 D26 -2.00830 -0.00001 -0.00017 -0.00037 -0.00055 -2.00885 D27 -0.00001 0.00000 -0.00007 0.00000 -0.00007 -0.00008 D28 -2.09401 0.00002 0.00025 -0.00021 0.00005 -2.09396 D29 -0.00001 0.00000 -0.00008 0.00000 -0.00008 -0.00009 D30 2.00827 0.00001 0.00002 0.00038 0.00040 2.00867 D31 1.11509 0.00003 0.00137 0.00119 0.00256 1.11766 D32 -1.64381 0.00002 -0.00199 -0.00015 -0.00214 -1.64595 D33 -0.60331 0.00003 0.00406 0.00196 0.00602 -0.59730 D34 2.92097 0.00001 0.00069 0.00062 0.00131 2.92228 D35 3.08454 -0.00009 0.00127 -0.00062 0.00065 3.08519 D36 0.32564 -0.00010 -0.00209 -0.00196 -0.00405 0.32159 D37 -1.11517 -0.00003 -0.00134 -0.00124 -0.00257 -1.11775 D38 0.60349 -0.00002 -0.00394 -0.00185 -0.00579 0.59771 D39 -3.08468 0.00009 -0.00130 0.00050 -0.00079 -3.08547 D40 1.64373 -0.00002 0.00203 0.00010 0.00213 1.64586 D41 -2.92079 -0.00001 -0.00057 -0.00051 -0.00108 -2.92187 D42 -0.32577 0.00010 0.00207 0.00184 0.00391 -0.32186 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006127 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy=-3.346774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101567 1.219940 -0.176329 2 6 0 1.428496 -0.000305 0.411771 3 6 0 1.101503 -1.220452 -0.176237 4 6 0 -1.101997 -1.219964 -0.176340 5 6 0 -1.428485 0.000286 0.411731 6 6 0 -1.101034 1.220422 -0.176307 7 1 0 1.330446 2.146405 0.344237 8 1 0 1.616101 -0.000285 1.486680 9 1 0 -1.616111 0.000333 1.486636 10 1 0 -1.110979 1.300791 -1.260163 11 1 0 -1.329507 2.146956 0.344315 12 1 0 1.111535 1.300242 -1.260189 13 1 0 1.329959 -2.146961 0.344434 14 1 0 1.111140 -1.300853 -1.260089 15 1 0 -1.111597 -1.300260 -1.260201 16 1 0 -1.330893 -2.146417 0.344234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393464 0.000000 3 C 2.440392 1.393354 0.000000 4 C 3.287678 2.869989 2.203500 0.000000 5 C 2.869587 2.856981 2.869973 1.393352 0.000000 6 C 2.202602 2.869588 3.287710 2.440386 1.393465 7 H 1.087066 2.150010 3.414533 4.185716 3.496009 8 H 2.125863 1.091158 2.125773 3.411937 3.228780 9 H 3.411550 3.228772 3.411875 2.125777 1.091158 10 H 2.465074 3.307135 3.525143 2.743894 2.141810 11 H 2.653404 3.495978 4.185716 3.414526 2.150008 12 H 1.086877 2.141807 2.743894 3.525038 3.307099 13 H 3.414583 2.149970 1.087064 2.654231 3.496314 14 H 2.743907 2.141788 1.086873 2.465569 3.307210 15 H 3.524810 3.307181 2.465596 1.086874 2.141774 16 H 4.185715 3.496368 2.654214 1.087063 2.149980 6 7 8 9 10 6 C 0.000000 7 H 2.653395 0.000000 8 H 3.411521 2.448480 0.000000 9 H 2.125865 3.820066 3.232212 0.000000 10 H 1.086876 3.041335 4.083492 3.080788 0.000000 11 H 1.087066 2.659953 3.819980 2.448475 1.827046 12 H 2.465083 1.827046 3.080787 4.083487 2.222514 13 H 4.185710 4.293366 2.448432 3.820318 4.518838 14 H 3.524929 3.808615 3.080780 4.083563 3.421456 15 H 2.743862 4.518551 4.083581 3.080778 2.601051 16 H 3.414587 5.050847 3.820451 2.448462 3.808634 11 12 13 14 15 11 H 0.000000 12 H 3.041389 0.000000 13 H 5.050790 3.808639 0.000000 14 H 4.518657 2.601096 1.827094 0.000000 15 H 3.808577 3.421247 3.041867 2.222737 0.000000 16 H 4.293373 4.518749 2.660853 3.041769 1.827097 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 -1.101270 1.220211 0.176755 2 6 0 -1.428488 0.000043 -0.411344 3 6 0 -1.101783 -1.220181 0.176663 4 6 0 1.101717 -1.220214 0.176767 5 6 0 1.428493 -0.000041 -0.411304 6 6 0 1.101331 1.220172 0.176734 7 1 0 -1.329930 2.146731 -0.343811 8 1 0 -1.616092 0.000108 -1.486254 9 1 0 1.616120 -0.000039 -1.486209 10 1 0 1.111295 1.300539 1.260589 11 1 0 1.330024 2.146652 -0.343888 12 1 0 -1.111219 1.300516 1.260616 13 1 0 -1.330458 -2.146635 -0.344007 14 1 0 -1.111439 -1.300580 1.260516 15 1 0 1.111298 -1.300513 1.260628 16 1 0 1.330394 -2.146721 -0.343807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428615 3.5720729 2.2821016 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2002221479 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543090446 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 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 0.000178691 0.000036070 -0.000035144 2 6 -0.000094922 -0.000036748 0.000030624 3 6 0.000280479 -0.000000389 -0.000021166 4 6 -0.000280212 0.000000991 -0.000021053 5 6 0.000093707 -0.000036472 0.000030012 6 6 -0.000177743 0.000036030 -0.000034502 7 1 -0.000145262 0.000008137 0.000014833 8 1 0.000028525 0.000000309 -0.000020532 9 1 -0.000028698 0.000000017 -0.000020418 10 1 -0.000023077 -0.000021358 0.000007035 11 1 0.000145060 0.000008235 0.000014582 12 1 0.000023092 -0.000021282 0.000007148 13 1 -0.000151786 -0.000008169 0.000015854 14 1 0.000006820 0.000021934 0.000007877 15 1 -0.000006735 0.000020739 0.000008145 16 1 0.000152060 -0.000008044 0.000016705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280479 RMS 0.000084675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116748 RMS 0.000043216 Search for a local minimum. Step number 6 out of a maximum of 98 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= -5.76D-06 DEPred=-3.35D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2269D-02 Trust test= 1.72D+00 RLast= 2.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00837 0.01518 0.02391 0.02456 Eigenvalues --- 0.04346 0.04537 0.04849 0.05467 0.06261 Eigenvalues --- 0.06483 0.06696 0.06894 0.06931 0.07450 Eigenvalues --- 0.07919 0.08079 0.08313 0.08362 0.08902 Eigenvalues --- 0.09008 0.10070 0.12144 0.14987 0.15005 Eigenvalues --- 0.15978 0.19365 0.21968 0.36436 0.36481 Eigenvalues --- 0.36698 0.36699 0.36699 0.36737 0.36737 Eigenvalues --- 0.36738 0.36778 0.38045 0.43917 0.46531 Eigenvalues --- 0.48348 0.51128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.44863453D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31952 -2.05573 0.60259 0.19299 -0.05936 Iteration 1 RMS(Cart)= 0.00105867 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 0.00002 -0.00015 -0.00001 -0.00016 2.63310 R2 4.16231 0.00003 0.00597 -0.00013 0.00584 4.16815 R3 2.05426 -0.00002 -0.00008 -0.00007 -0.00014 2.05411 R4 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R5 2.63306 -0.00002 -0.00026 -0.00016 -0.00041 2.63265 R6 2.06199 -0.00002 0.00001 -0.00011 -0.00010 2.06189 R7 4.16401 0.00009 0.00684 0.00102 0.00786 4.17187 R8 2.05425 -0.00002 -0.00008 -0.00007 -0.00015 2.05410 R9 2.05389 -0.00001 0.00004 -0.00015 -0.00012 2.05378 R10 2.63305 -0.00002 -0.00026 -0.00016 -0.00041 2.63264 R11 2.05389 -0.00001 0.00004 -0.00015 -0.00012 2.05378 R12 2.05425 -0.00002 -0.00008 -0.00007 -0.00015 2.05410 R13 2.63327 0.00002 -0.00015 -0.00002 -0.00016 2.63311 R14 2.06199 -0.00002 0.00001 -0.00011 -0.00010 2.06189 R15 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R16 2.05426 -0.00002 -0.00008 -0.00007 -0.00014 2.05411 A1 1.80781 -0.00001 -0.00083 -0.00012 -0.00095 1.80686 A2 2.08842 0.00006 0.00062 0.00028 0.00089 2.08931 A3 2.07535 -0.00002 0.00041 -0.00006 0.00035 2.07570 A4 1.78274 -0.00012 -0.00250 -0.00030 -0.00279 1.77994 A5 1.57996 0.00005 -0.00061 0.00027 -0.00034 1.57962 A6 1.99615 0.00000 0.00105 -0.00015 0.00089 1.99705 A7 2.13373 -0.00004 0.00002 0.00028 0.00029 2.13402 A8 2.04438 0.00002 0.00046 -0.00019 0.00027 2.04465 A9 2.04439 0.00002 0.00046 -0.00018 0.00028 2.04468 A10 1.80751 -0.00002 -0.00100 -0.00033 -0.00133 1.80618 A11 2.08852 0.00006 0.00067 0.00036 0.00102 2.08954 A12 2.07548 -0.00002 0.00048 0.00001 0.00049 2.07598 A13 1.78275 -0.00012 -0.00249 -0.00031 -0.00281 1.77994 A14 1.57963 0.00004 -0.00077 0.00007 -0.00070 1.57893 A15 1.99624 0.00001 0.00110 -0.00009 0.00100 1.99724 A16 1.80749 -0.00002 -0.00099 -0.00033 -0.00132 1.80617 A17 1.57966 0.00004 -0.00076 0.00006 -0.00070 1.57896 A18 1.78273 -0.00012 -0.00252 -0.00030 -0.00282 1.77991 A19 2.07546 -0.00002 0.00049 0.00002 0.00050 2.07597 A20 2.08854 0.00006 0.00066 0.00036 0.00102 2.08956 A21 1.99625 0.00001 0.00110 -0.00009 0.00100 1.99725 A22 2.13372 -0.00004 0.00002 0.00028 0.00030 2.13402 A23 2.04440 0.00002 0.00046 -0.00018 0.00028 2.04468 A24 2.04438 0.00002 0.00045 -0.00019 0.00027 2.04465 A25 1.80781 -0.00001 -0.00083 -0.00012 -0.00095 1.80686 A26 1.57995 0.00005 -0.00061 0.00027 -0.00034 1.57961 A27 1.78274 -0.00012 -0.00249 -0.00030 -0.00278 1.77996 A28 2.07535 -0.00002 0.00042 -0.00007 0.00035 2.07571 A29 2.08842 0.00006 0.00061 0.00029 0.00089 2.08930 A30 1.99615 0.00000 0.00105 -0.00015 0.00089 1.99704 D1 1.11778 0.00005 0.00199 0.00037 0.00236 1.12014 D2 -1.64581 0.00005 -0.00095 0.00070 -0.00024 -1.64606 D3 3.08549 -0.00007 -0.00143 0.00005 -0.00138 3.08411 D4 0.32190 -0.00008 -0.00437 0.00039 -0.00399 0.31791 D5 -0.59768 0.00000 0.00307 0.00014 0.00321 -0.59447 D6 2.92191 0.00000 0.00013 0.00047 0.00061 2.92252 D7 -0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00005 D8 -2.09394 0.00001 -0.00016 0.00003 -0.00012 -2.09406 D9 2.18051 0.00001 -0.00081 0.00015 -0.00065 2.17985 D10 -2.18062 -0.00001 0.00077 -0.00011 0.00066 -2.17996 D11 2.00868 0.00000 0.00063 -0.00010 0.00053 2.00921 D12 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00006 D13 2.09383 -0.00001 0.00012 0.00001 0.00013 2.09395 D14 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00006 D15 -2.00880 0.00000 -0.00067 0.00014 -0.00053 -2.00933 D16 -1.11757 -0.00005 -0.00190 -0.00028 -0.00218 -1.11975 D17 -3.08513 0.00008 0.00161 0.00017 0.00179 -3.08334 D18 0.59737 -0.00001 -0.00325 -0.00039 -0.00364 0.59373 D19 1.64603 -0.00004 0.00103 -0.00062 0.00042 1.64645 D20 -0.32153 0.00008 0.00455 -0.00017 0.00439 -0.31715 D21 -2.92222 -0.00001 -0.00031 -0.00072 -0.00104 -2.92326 D22 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D23 2.09379 -0.00001 0.00015 0.00001 0.00015 2.09394 D24 -2.18063 -0.00001 0.00081 -0.00010 0.00070 -2.17993 D25 2.18047 0.00001 -0.00080 0.00014 -0.00066 2.17981 D26 -2.00885 0.00000 -0.00066 0.00013 -0.00053 -2.00937 D27 -0.00008 0.00000 0.00001 0.00002 0.00003 -0.00006 D28 -2.09396 0.00001 -0.00014 0.00003 -0.00010 -2.09406 D29 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00006 D30 2.00867 0.00000 0.00067 -0.00009 0.00058 2.00925 D31 1.11766 0.00005 0.00190 0.00026 0.00216 1.11981 D32 -1.64595 0.00004 -0.00101 0.00059 -0.00042 -1.64637 D33 -0.59730 0.00001 0.00323 0.00038 0.00361 -0.59369 D34 2.92228 0.00001 0.00032 0.00071 0.00103 2.92331 D35 3.08519 -0.00008 -0.00164 -0.00018 -0.00183 3.08337 D36 0.32159 -0.00008 -0.00455 0.00015 -0.00441 0.31718 D37 -1.11775 -0.00005 -0.00197 -0.00038 -0.00235 -1.12010 D38 0.59771 0.00000 -0.00305 -0.00015 -0.00320 0.59450 D39 -3.08547 0.00007 0.00145 -0.00006 0.00139 -3.08408 D40 1.64586 -0.00005 0.00094 -0.00071 0.00023 1.64609 D41 -2.92187 0.00000 -0.00014 -0.00048 -0.00062 -2.92249 D42 -0.32186 0.00008 0.00436 -0.00039 0.00397 -0.31789 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003928 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-1.097344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103113 1.219901 -0.176601 2 6 0 1.428725 -0.000318 0.412079 3 6 0 1.103582 -1.220421 -0.176528 4 6 0 -1.104076 -1.219931 -0.176621 5 6 0 -1.428722 0.000281 0.412031 6 6 0 -1.102579 1.220388 -0.176590 7 1 0 1.329008 2.146719 0.344479 8 1 0 1.616153 -0.000285 1.486964 9 1 0 -1.616168 0.000350 1.486912 10 1 0 -1.112150 1.300459 -1.260413 11 1 0 -1.328078 2.147274 0.344543 12 1 0 1.112718 1.299904 -1.260429 13 1 0 1.329040 -2.147281 0.344658 14 1 0 1.112453 -1.300498 -1.260348 15 1 0 -1.112921 -1.299935 -1.260448 16 1 0 -1.329953 -2.146728 0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393378 0.000000 3 C 2.440321 1.393136 0.000000 4 C 3.290055 2.872126 2.207658 0.000000 5 C 2.871262 2.857447 2.872120 1.393134 0.000000 6 C 2.205692 2.871264 3.290091 2.440320 1.393379 7 H 1.086989 2.150414 3.414659 4.186380 3.495258 8 H 2.125915 1.091104 2.125715 3.413898 3.229047 9 H 3.413074 3.229032 3.413848 2.125716 1.091104 10 H 2.467494 3.308368 3.526912 2.743544 2.141903 11 H 2.653733 3.495236 4.186389 3.414654 2.150410 12 H 1.086818 2.141896 2.743531 3.526809 3.308331 13 H 3.414772 2.150334 1.086985 2.655516 3.495971 14 H 2.743538 2.141848 1.086811 2.468595 3.308542 15 H 3.526344 3.308522 2.468622 1.086812 2.141840 16 H 4.186351 3.495991 2.655485 1.086984 2.150340 6 7 8 9 10 6 C 0.000000 7 H 2.653717 0.000000 8 H 3.413057 2.448949 0.000000 9 H 2.125914 3.819178 3.232321 0.000000 10 H 1.086818 3.041559 4.084562 3.080927 0.000000 11 H 1.086990 2.657086 3.819114 2.448936 1.827458 12 H 2.467502 1.827459 3.080926 4.084549 2.224868 13 H 4.186367 4.294001 2.448855 3.819858 4.519134 14 H 3.526439 3.808631 3.080908 4.084731 3.422548 15 H 2.743517 4.518654 4.084753 3.080907 2.600394 16 H 3.414777 5.050125 3.819946 2.448873 3.808709 11 12 13 14 15 11 H 0.000000 12 H 3.041620 0.000000 13 H 5.050097 3.808698 0.000000 14 H 4.518739 2.600401 1.827566 0.000000 15 H 3.808613 3.422372 3.042620 2.225375 0.000000 16 H 4.294002 4.519036 2.658993 3.042528 1.827568 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 -1.102798 1.220191 0.176972 2 6 0 -1.428718 0.000055 -0.411709 3 6 0 -1.103881 -1.220130 0.176898 4 6 0 1.103777 -1.220195 0.176992 5 6 0 1.428729 -0.000065 -0.411661 6 6 0 1.102894 1.220124 0.176961 7 1 0 -1.328460 2.147067 -0.344108 8 1 0 -1.616145 0.000135 -1.486594 9 1 0 1.616176 -0.000043 -1.486542 10 1 0 1.112485 1.300193 1.260783 11 1 0 1.328626 2.146953 -0.344173 12 1 0 -1.112383 1.300197 1.260799 13 1 0 -1.329572 -2.146934 -0.344288 14 1 0 -1.112773 -1.300205 1.260719 15 1 0 1.112602 -1.300201 1.260818 16 1 0 1.329421 -2.147049 -0.344125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423272 3.5664666 2.2799957 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1389594836 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093155 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0102 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 -0.000091441 0.000018130 0.000009918 2 6 -0.000006549 -0.000080525 -0.000028971 3 6 0.000129417 0.000061212 0.000041034 4 6 -0.000129150 0.000060507 0.000041629 5 6 0.000006861 -0.000079488 -0.000029017 6 6 0.000091414 0.000017488 0.000010331 7 1 -0.000011577 0.000004793 -0.000006659 8 1 -0.000020754 0.000000907 0.000014915 9 1 0.000020383 0.000000534 0.000014854 10 1 -0.000026182 0.000004877 -0.000014175 11 1 0.000011847 0.000004982 -0.000006994 12 1 0.000026081 0.000005239 -0.000014032 13 1 -0.000025517 -0.000004827 -0.000004105 14 1 -0.000009307 -0.000004310 -0.000012569 15 1 0.000009692 -0.000004912 -0.000012408 16 1 0.000024781 -0.000004608 -0.000003752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129417 RMS 0.000041277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068992 RMS 0.000018226 Search for a local minimum. Step number 7 out of a maximum of 98 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 7 DE= -2.71D-06 DEPred=-1.10D-06 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1712D-02 Trust test= 2.47D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00821 0.01520 0.02384 0.02454 Eigenvalues --- 0.03552 0.04345 0.04559 0.05470 0.06339 Eigenvalues --- 0.06483 0.06688 0.06885 0.06995 0.07350 Eigenvalues --- 0.07925 0.08187 0.08359 0.08363 0.08891 Eigenvalues --- 0.08896 0.09539 0.10110 0.15000 0.15017 Eigenvalues --- 0.15959 0.19354 0.22039 0.36436 0.36494 Eigenvalues --- 0.36698 0.36699 0.36699 0.36737 0.36737 Eigenvalues --- 0.36738 0.36772 0.39562 0.43921 0.46533 Eigenvalues --- 0.48494 0.51459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.95869363D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22873 -0.29442 0.03719 0.05546 -0.02696 Iteration 1 RMS(Cart)= 0.00035563 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00003 -0.00005 0.00010 0.00005 2.63315 R2 4.16815 -0.00007 0.00056 -0.00059 -0.00002 4.16813 R3 2.05411 0.00000 -0.00003 0.00000 -0.00003 2.05408 R4 2.05379 0.00001 -0.00002 0.00004 0.00002 2.05381 R5 2.63265 -0.00006 -0.00010 -0.00013 -0.00023 2.63242 R6 2.06189 0.00001 -0.00002 0.00003 0.00001 2.06190 R7 4.17187 0.00006 0.00096 0.00126 0.00222 4.17409 R8 2.05410 0.00000 -0.00004 0.00000 -0.00004 2.05407 R9 2.05378 0.00001 -0.00002 0.00003 0.00001 2.05379 R10 2.63264 -0.00006 -0.00010 -0.00013 -0.00023 2.63241 R11 2.05378 0.00001 -0.00002 0.00003 0.00001 2.05379 R12 2.05410 0.00000 -0.00003 0.00000 -0.00004 2.05407 R13 2.63311 0.00003 -0.00005 0.00010 0.00005 2.63315 R14 2.06189 0.00001 -0.00002 0.00003 0.00001 2.06190 R15 2.05379 0.00001 -0.00002 0.00004 0.00002 2.05381 R16 2.05411 0.00000 -0.00003 0.00000 -0.00003 2.05408 A1 1.80686 0.00000 -0.00013 0.00006 -0.00007 1.80679 A2 2.08931 0.00001 0.00014 0.00000 0.00014 2.08945 A3 2.07570 -0.00001 0.00005 -0.00002 0.00003 2.07572 A4 1.77994 -0.00002 -0.00050 -0.00010 -0.00060 1.77935 A5 1.57962 0.00003 0.00004 0.00024 0.00028 1.57991 A6 1.99705 -0.00001 0.00012 -0.00008 0.00004 1.99709 A7 2.13402 0.00001 0.00001 0.00004 0.00005 2.13408 A8 2.04465 0.00000 0.00004 -0.00005 -0.00002 2.04463 A9 2.04468 0.00000 0.00004 -0.00004 0.00000 2.04468 A10 1.80618 -0.00002 -0.00020 -0.00028 -0.00048 1.80570 A11 2.08954 0.00001 0.00017 0.00012 0.00029 2.08983 A12 2.07598 0.00000 0.00007 0.00011 0.00018 2.07616 A13 1.77994 -0.00002 -0.00051 -0.00012 -0.00063 1.77932 A14 1.57893 0.00001 -0.00003 -0.00008 -0.00011 1.57882 A15 1.99724 0.00000 0.00014 0.00002 0.00016 1.99741 A16 1.80617 -0.00002 -0.00020 -0.00028 -0.00048 1.80569 A17 1.57896 0.00001 -0.00003 -0.00009 -0.00012 1.57884 A18 1.77991 -0.00002 -0.00051 -0.00011 -0.00062 1.77929 A19 2.07597 0.00000 0.00008 0.00011 0.00019 2.07616 A20 2.08956 0.00001 0.00017 0.00012 0.00028 2.08984 A21 1.99725 0.00000 0.00014 0.00002 0.00016 1.99741 A22 2.13402 0.00001 0.00001 0.00004 0.00006 2.13408 A23 2.04468 0.00000 0.00004 -0.00004 0.00000 2.04468 A24 2.04465 0.00000 0.00003 -0.00005 -0.00002 2.04463 A25 1.80686 0.00000 -0.00013 0.00006 -0.00007 1.80679 A26 1.57961 0.00003 0.00004 0.00025 0.00029 1.57990 A27 1.77996 -0.00002 -0.00050 -0.00010 -0.00060 1.77936 A28 2.07571 -0.00001 0.00005 -0.00002 0.00002 2.07573 A29 2.08930 0.00001 0.00014 0.00000 0.00014 2.08944 A30 1.99704 -0.00001 0.00012 -0.00008 0.00004 1.99708 D1 1.12014 0.00002 0.00037 0.00028 0.00065 1.12079 D2 -1.64606 0.00002 0.00010 0.00043 0.00054 -1.64552 D3 3.08411 0.00000 -0.00029 0.00020 -0.00008 3.08403 D4 0.31791 0.00000 -0.00055 0.00035 -0.00019 0.31772 D5 -0.59447 -0.00001 0.00038 -0.00004 0.00034 -0.59413 D6 2.92252 -0.00001 0.00012 0.00011 0.00023 2.92275 D7 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00004 D8 -2.09406 0.00000 -0.00004 -0.00004 -0.00008 -2.09414 D9 2.17985 0.00000 -0.00012 -0.00001 -0.00012 2.17973 D10 -2.17996 0.00000 0.00012 0.00003 0.00016 -2.17980 D11 2.00921 0.00000 0.00008 -0.00002 0.00006 2.00928 D12 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00004 D13 2.09395 0.00000 0.00004 0.00007 0.00011 2.09407 D14 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00004 D15 -2.00933 0.00000 -0.00008 0.00005 -0.00003 -2.00935 D16 -1.11975 -0.00001 -0.00034 -0.00013 -0.00046 -1.12021 D17 -3.08334 0.00002 0.00036 0.00017 0.00053 -3.08281 D18 0.59373 -0.00001 -0.00047 -0.00035 -0.00082 0.59291 D19 1.64645 -0.00002 -0.00007 -0.00028 -0.00035 1.64609 D20 -0.31715 0.00001 0.00063 0.00001 0.00064 -0.31651 D21 -2.92326 -0.00002 -0.00021 -0.00051 -0.00072 -2.92398 D22 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D23 2.09394 0.00000 0.00005 0.00006 0.00011 2.09405 D24 -2.17993 0.00000 0.00013 0.00005 0.00018 -2.17975 D25 2.17981 0.00000 -0.00012 -0.00002 -0.00014 2.17968 D26 -2.00937 0.00000 -0.00008 0.00003 -0.00005 -2.00942 D27 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D28 -2.09406 0.00000 -0.00003 -0.00004 -0.00007 -2.09413 D29 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D30 2.00925 0.00000 0.00009 0.00000 0.00010 2.00935 D31 1.11981 0.00001 0.00033 0.00011 0.00044 1.12025 D32 -1.64637 0.00002 0.00007 0.00026 0.00033 -1.64604 D33 -0.59369 0.00001 0.00046 0.00035 0.00081 -0.59288 D34 2.92331 0.00002 0.00020 0.00050 0.00070 2.92401 D35 3.08337 -0.00002 -0.00037 -0.00017 -0.00054 3.08283 D36 0.31718 -0.00001 -0.00063 -0.00002 -0.00065 0.31653 D37 -1.12010 -0.00002 -0.00037 -0.00029 -0.00066 -1.12076 D38 0.59450 0.00001 -0.00038 0.00003 -0.00035 0.59415 D39 -3.08408 0.00000 0.00028 -0.00021 0.00007 -3.08401 D40 1.64609 -0.00002 -0.00011 -0.00044 -0.00055 1.64554 D41 -2.92249 0.00001 -0.00012 -0.00012 -0.00024 -2.92273 D42 -0.31789 0.00000 0.00054 -0.00036 0.00019 -0.31771 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.785812D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2057 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2077 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3931 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5255 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7088 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9287 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9833 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5057 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4223 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2705 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1499 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1513 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4863 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.722 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9448 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9832 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4662 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4336 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4861 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4678 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9813 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9442 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7227 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4338 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1515 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1497 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5253 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5052 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9843 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9292 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7082 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4222 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1793 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7065 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2151 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0607 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4479 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.003 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.981 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9027 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1194 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0033 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9746 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0033 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.126 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1568 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6624 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0183 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.3344 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1712 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4906 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0034 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9737 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.9009 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8942 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1287 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0033 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9808 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0037 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1605 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.3301 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4933 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6639 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1732 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1769 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0625 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.705 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3141 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4464 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103113 1.219901 -0.176601 2 6 0 1.428725 -0.000318 0.412079 3 6 0 1.103582 -1.220421 -0.176528 4 6 0 -1.104076 -1.219931 -0.176621 5 6 0 -1.428722 0.000281 0.412031 6 6 0 -1.102579 1.220388 -0.176590 7 1 0 1.329008 2.146719 0.344479 8 1 0 1.616153 -0.000285 1.486964 9 1 0 -1.616168 0.000350 1.486912 10 1 0 -1.112150 1.300459 -1.260413 11 1 0 -1.328078 2.147274 0.344543 12 1 0 1.112718 1.299904 -1.260429 13 1 0 1.329040 -2.147281 0.344658 14 1 0 1.112453 -1.300498 -1.260348 15 1 0 -1.112921 -1.299935 -1.260448 16 1 0 -1.329953 -2.146728 0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393378 0.000000 3 C 2.440321 1.393136 0.000000 4 C 3.290055 2.872126 2.207658 0.000000 5 C 2.871262 2.857447 2.872120 1.393134 0.000000 6 C 2.205692 2.871264 3.290091 2.440320 1.393379 7 H 1.086989 2.150414 3.414659 4.186380 3.495258 8 H 2.125915 1.091104 2.125715 3.413898 3.229047 9 H 3.413074 3.229032 3.413848 2.125716 1.091104 10 H 2.467494 3.308368 3.526912 2.743544 2.141903 11 H 2.653733 3.495236 4.186389 3.414654 2.150410 12 H 1.086818 2.141896 2.743531 3.526809 3.308331 13 H 3.414772 2.150334 1.086985 2.655516 3.495971 14 H 2.743538 2.141848 1.086811 2.468595 3.308542 15 H 3.526344 3.308522 2.468622 1.086812 2.141840 16 H 4.186351 3.495991 2.655485 1.086984 2.150340 6 7 8 9 10 6 C 0.000000 7 H 2.653717 0.000000 8 H 3.413057 2.448949 0.000000 9 H 2.125914 3.819178 3.232321 0.000000 10 H 1.086818 3.041559 4.084562 3.080927 0.000000 11 H 1.086990 2.657086 3.819114 2.448936 1.827458 12 H 2.467502 1.827459 3.080926 4.084549 2.224868 13 H 4.186367 4.294001 2.448855 3.819858 4.519134 14 H 3.526439 3.808631 3.080908 4.084731 3.422548 15 H 2.743517 4.518654 4.084753 3.080907 2.600394 16 H 3.414777 5.050125 3.819946 2.448873 3.808709 11 12 13 14 15 11 H 0.000000 12 H 3.041620 0.000000 13 H 5.050097 3.808698 0.000000 14 H 4.518739 2.600401 1.827566 0.000000 15 H 3.808613 3.422372 3.042620 2.225375 0.000000 16 H 4.294002 4.519036 2.658993 3.042528 1.827568 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 -1.102798 1.220191 0.176972 2 6 0 -1.428718 0.000055 -0.411709 3 6 0 -1.103881 -1.220130 0.176898 4 6 0 1.103777 -1.220195 0.176992 5 6 0 1.428729 -0.000065 -0.411661 6 6 0 1.102894 1.220124 0.176961 7 1 0 -1.328460 2.147067 -0.344108 8 1 0 -1.616145 0.000135 -1.486594 9 1 0 1.616176 -0.000043 -1.486542 10 1 0 1.112485 1.300193 1.260783 11 1 0 1.328626 2.146953 -0.344173 12 1 0 -1.112383 1.300197 1.260799 13 1 0 -1.329572 -2.146934 -0.344288 14 1 0 -1.112773 -1.300205 1.260719 15 1 0 1.112602 -1.300201 1.260818 16 1 0 1.329421 -2.147049 -0.344125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423272 3.5664666 2.2799957 ********************************************************************** 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) (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 -- -10.18445 -10.18445 -10.18440 -10.18440 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79547 -0.75758 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36757 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00839 0.09665 0.11582 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18748 0.19111 Alpha virt. eigenvalues -- 0.19577 0.23223 0.23471 0.26876 0.32841 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48516 0.49955 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55847 0.58267 0.60944 0.62010 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67155 0.70473 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79552 0.83968 0.85405 0.87104 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89974 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94174 0.95472 0.98042 1.01388 1.09300 Alpha virt. eigenvalues -- 1.13659 1.21509 1.21832 1.27812 1.42535 Alpha virt. eigenvalues -- 1.52988 1.53090 1.53222 1.60672 1.64487 Alpha virt. eigenvalues -- 1.73587 1.78198 1.81272 1.86676 1.89414 Alpha virt. eigenvalues -- 1.96343 2.01956 2.05461 2.05800 2.06412 Alpha virt. eigenvalues -- 2.07099 2.13692 2.17973 2.25892 2.25984 Alpha virt. eigenvalues -- 2.30121 2.31342 2.35455 2.50915 2.51909 Alpha virt. eigenvalues -- 2.56671 2.58138 2.76019 2.81148 2.85089 Alpha virt. eigenvalues -- 2.89328 4.11755 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092672 0.566214 -0.042810 -0.021177 -0.023340 0.108083 2 C 0.566214 4.723795 0.566824 -0.023254 -0.041525 -0.023338 3 C -0.042810 0.566824 5.092482 0.107365 -0.023253 -0.021177 4 C -0.021177 -0.023254 0.107365 5.092478 0.566827 -0.042810 5 C -0.023340 -0.041525 -0.023253 0.566827 4.723794 0.566211 6 C 0.108083 -0.023338 -0.021177 -0.042810 0.566211 5.092677 7 H 0.364830 -0.025875 0.005212 0.000207 0.000376 -0.007205 8 H -0.054244 0.377106 -0.054223 0.000338 -0.001127 0.000340 9 H 0.000340 -0.001127 0.000338 -0.054223 0.377106 -0.054244 10 H -0.013166 -0.001341 0.001184 -0.008935 -0.035397 0.370469 11 H -0.007205 0.000376 0.000207 0.005212 -0.025876 0.364829 12 H 0.370469 -0.035397 -0.008935 0.001184 -0.001342 -0.013166 13 H 0.005212 -0.025870 0.364835 -0.007131 0.000374 0.000206 14 H -0.008940 -0.035413 0.370482 -0.013096 -0.001345 0.001183 15 H 0.001183 -0.001346 -0.013096 0.370482 -0.035415 -0.008940 16 H 0.000206 0.000374 -0.007131 0.364835 -0.025869 0.005212 7 8 9 10 11 12 1 C 0.364830 -0.054244 0.000340 -0.013166 -0.007205 0.370469 2 C -0.025875 0.377106 -0.001127 -0.001341 0.000376 -0.035397 3 C 0.005212 -0.054223 0.000338 0.001184 0.000207 -0.008935 4 C 0.000207 0.000338 -0.054223 -0.008935 0.005212 0.001184 5 C 0.000376 -0.001127 0.377106 -0.035397 -0.025876 -0.001342 6 C -0.007205 0.000340 -0.054244 0.370469 0.364829 -0.013166 7 H 0.567544 -0.007036 0.000054 0.000865 -0.001475 -0.041525 8 H -0.007036 0.617622 -0.000315 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000315 0.617622 0.005750 -0.007036 -0.000052 10 H 0.000865 -0.000052 0.005750 0.575646 -0.041525 -0.003879 11 H -0.001475 0.000054 -0.007036 -0.041525 0.567545 0.000865 12 H -0.041525 0.005750 -0.000052 -0.003879 0.000865 0.575648 13 H -0.000208 -0.007043 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000051 0.005752 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007043 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008940 0.001183 0.000206 2 C -0.025870 -0.035413 -0.001346 0.000374 3 C 0.364835 0.370482 -0.013096 -0.007131 4 C -0.007131 -0.013096 0.370482 0.364835 5 C 0.000374 -0.001345 -0.035415 -0.025869 6 C 0.000206 0.001183 -0.008940 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007043 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007043 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567520 -0.041549 0.000859 -0.001466 14 H -0.041549 0.575645 -0.003858 0.000859 15 H 0.000859 -0.003858 0.575647 -0.041549 16 H -0.001466 0.000859 -0.041549 0.567518 Mulliken charges: 1 1 C -0.338327 2 C -0.020202 3 C -0.338303 4 C -0.338300 5 C -0.020201 6 C -0.338329 7 H 0.144301 8 H 0.117076 9 H 0.117076 10 H 0.145618 11 H 0.144300 12 H 0.145616 13 H 0.144269 14 H 0.145569 15 H 0.145567 16 H 0.144271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048410 2 C 0.096874 3 C -0.048465 4 C -0.048462 5 C 0.096875 6 C -0.048412 Electronic spatial extent (au): = 605.5956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0009 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4784 YY= -35.5702 ZZ= -35.6124 XY= 0.0002 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5914 YY= 2.3168 ZZ= 2.2746 XY= 0.0002 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0030 ZZZ= 1.2158 XYY= 0.0000 XXY= 0.0018 XXZ= -2.5427 XZZ= -0.0001 YZZ= 0.0000 YYZ= -1.5444 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2014 YYYY= -319.1396 ZZZZ= -94.8140 XXXY= 0.0017 XXXZ= -0.0035 YYYX= 0.0001 YYYZ= -0.0016 ZZZX= -0.0027 ZZZY= -0.0017 XXYY= -119.4767 XXZZ= -79.0226 YYZZ= -70.2646 XXYZ= 0.0021 YYXZ= -0.0009 ZZXY= 0.0004 N-N= 2.251389594836D+02 E-N=-9.924253908159D+02 KE= 2.321693714330D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H10|ALN09|03-Dec -2013|0||# opt freq b3lyp/6-31g(d) geom=connectivity||boat_QST2fail||0 ,1|C,1.1031126435,1.2199005512,-0.1766014754|C,1.4287254285,-0.0003176 921,0.412079304|C,1.1035817874,-1.220420899,-0.176527667|C,-1.10407621 28,-1.2199310089,-0.1766213466|C,-1.4287216419,0.0002810118,0.41203079 48|C,-1.1025791698,1.2203883834,-0.176590311|H,1.329007598,2.146719268 ,0.3444786537|H,1.6161526745,-0.0002850568,1.4869643885|H,-1.616168361 3,0.0003496504,1.4869124942|H,-1.1121499825,1.3004588403,-1.2604125632 |H,-1.3280780251,2.1472740379,0.3445429051|H,1.1127176223,1.299903519, -1.2604288099|H,1.3290398432,-2.1472813412,0.3446577438|H,1.112453423, -1.3004979153,-1.2603483721|H,-1.1129213453,-1.2999345834,-1.260448241 |H,-1.3299529518,-2.1467277253,0.3444949322||Version=EM64W-G09RevD.01| State=1-A|HF=-234.5430932|RMSD=9.057e-009|RMSF=4.128e-005|Dipole=0.,0. 0003484,-0.0241672|Quadrupole=-3.4135904,1.7224881,1.6911023,0.0011111 ,-0.0000621,0.0004921|PG=C01 [X(C6H10)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:51:07 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.chk" ------------- boat_QST2fail ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1031126435,1.2199005512,-0.1766014754 C,0,1.4287254285,-0.0003176921,0.412079304 C,0,1.1035817874,-1.220420899,-0.176527667 C,0,-1.1040762128,-1.2199310089,-0.1766213466 C,0,-1.4287216419,0.0002810118,0.4120307948 C,0,-1.1025791698,1.2203883834,-0.176590311 H,0,1.329007598,2.146719268,0.3444786537 H,0,1.6161526745,-0.0002850568,1.4869643885 H,0,-1.6161683613,0.0003496504,1.4869124942 H,0,-1.1121499825,1.3004588403,-1.2604125632 H,0,-1.3280780251,2.1472740379,0.3445429051 H,0,1.1127176223,1.299903519,-1.2604288099 H,0,1.3290398432,-2.1472813412,0.3446577438 H,0,1.112453423,-1.3004979153,-1.2603483721 H,0,-1.1129213453,-1.2999345834,-1.260448241 H,0,-1.3299529518,-2.1467277253,0.3444949322 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2057 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2077 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5255 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7088 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9287 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9833 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5057 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4223 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2705 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1499 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1513 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4863 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.722 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9448 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9832 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.4662 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4336 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4861 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.4678 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9813 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9442 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7227 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4338 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2703 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1515 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1497 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5253 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5052 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9843 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9292 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7082 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4222 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1793 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.3121 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.7065 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2151 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0607 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4479 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.981 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8964 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9027 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1194 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0033 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9746 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0033 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.126 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1568 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6624 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0183 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.3344 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1712 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.4906 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0034 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9737 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.9009 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8942 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1287 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0033 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9808 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0037 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1217 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1605 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.3301 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.016 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.4933 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6639 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.1732 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1769 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0625 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.705 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.3141 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.4464 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.214 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 1.103113 1.219901 -0.176601 2 6 0 1.428725 -0.000318 0.412079 3 6 0 1.103582 -1.220421 -0.176528 4 6 0 -1.104076 -1.219931 -0.176621 5 6 0 -1.428722 0.000281 0.412031 6 6 0 -1.102579 1.220388 -0.176590 7 1 0 1.329008 2.146719 0.344479 8 1 0 1.616153 -0.000285 1.486964 9 1 0 -1.616168 0.000350 1.486912 10 1 0 -1.112150 1.300459 -1.260413 11 1 0 -1.328078 2.147274 0.344543 12 1 0 1.112718 1.299904 -1.260429 13 1 0 1.329040 -2.147281 0.344658 14 1 0 1.112453 -1.300498 -1.260348 15 1 0 -1.112921 -1.299935 -1.260448 16 1 0 -1.329953 -2.146728 0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393378 0.000000 3 C 2.440321 1.393136 0.000000 4 C 3.290055 2.872126 2.207658 0.000000 5 C 2.871262 2.857447 2.872120 1.393134 0.000000 6 C 2.205692 2.871264 3.290091 2.440320 1.393379 7 H 1.086989 2.150414 3.414659 4.186380 3.495258 8 H 2.125915 1.091104 2.125715 3.413898 3.229047 9 H 3.413074 3.229032 3.413848 2.125716 1.091104 10 H 2.467494 3.308368 3.526912 2.743544 2.141903 11 H 2.653733 3.495236 4.186389 3.414654 2.150410 12 H 1.086818 2.141896 2.743531 3.526809 3.308331 13 H 3.414772 2.150334 1.086985 2.655516 3.495971 14 H 2.743538 2.141848 1.086811 2.468595 3.308542 15 H 3.526344 3.308522 2.468622 1.086812 2.141840 16 H 4.186351 3.495991 2.655485 1.086984 2.150340 6 7 8 9 10 6 C 0.000000 7 H 2.653717 0.000000 8 H 3.413057 2.448949 0.000000 9 H 2.125914 3.819178 3.232321 0.000000 10 H 1.086818 3.041559 4.084562 3.080927 0.000000 11 H 1.086990 2.657086 3.819114 2.448936 1.827458 12 H 2.467502 1.827459 3.080926 4.084549 2.224868 13 H 4.186367 4.294001 2.448855 3.819858 4.519134 14 H 3.526439 3.808631 3.080908 4.084731 3.422548 15 H 2.743517 4.518654 4.084753 3.080907 2.600394 16 H 3.414777 5.050125 3.819946 2.448873 3.808709 11 12 13 14 15 11 H 0.000000 12 H 3.041620 0.000000 13 H 5.050097 3.808698 0.000000 14 H 4.518739 2.600401 1.827566 0.000000 15 H 3.808613 3.422372 3.042620 2.225375 0.000000 16 H 4.294002 4.519036 2.658993 3.042528 1.827568 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 -1.102798 1.220191 0.176972 2 6 0 -1.428718 0.000055 -0.411709 3 6 0 -1.103881 -1.220130 0.176898 4 6 0 1.103777 -1.220195 0.176992 5 6 0 1.428729 -0.000065 -0.411661 6 6 0 1.102894 1.220124 0.176961 7 1 0 -1.328460 2.147067 -0.344108 8 1 0 -1.616145 0.000135 -1.486594 9 1 0 1.616176 -0.000043 -1.486542 10 1 0 1.112485 1.300193 1.260783 11 1 0 1.328626 2.146953 -0.344173 12 1 0 -1.112383 1.300197 1.260799 13 1 0 -1.329572 -2.146934 -0.344288 14 1 0 -1.112773 -1.300205 1.260719 15 1 0 1.112602 -1.300201 1.260818 16 1 0 1.329421 -2.147049 -0.344125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423272 3.5664666 2.2799957 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1389594836 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\boat_QST2boatlike_b3lyp.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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093155 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.10D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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) (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 -- -10.18445 -10.18445 -10.18440 -10.18440 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79547 -0.75758 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36757 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00839 0.09665 0.11582 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18748 0.19111 Alpha virt. eigenvalues -- 0.19577 0.23223 0.23471 0.26876 0.32841 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48516 0.49955 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55847 0.58267 0.60944 0.62010 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67155 0.70473 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79552 0.83968 0.85405 0.87104 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89974 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94174 0.95472 0.98042 1.01388 1.09300 Alpha virt. eigenvalues -- 1.13659 1.21509 1.21832 1.27812 1.42535 Alpha virt. eigenvalues -- 1.52988 1.53090 1.53222 1.60672 1.64487 Alpha virt. eigenvalues -- 1.73587 1.78198 1.81272 1.86676 1.89414 Alpha virt. eigenvalues -- 1.96343 2.01956 2.05461 2.05800 2.06412 Alpha virt. eigenvalues -- 2.07099 2.13692 2.17973 2.25892 2.25984 Alpha virt. eigenvalues -- 2.30121 2.31342 2.35455 2.50915 2.51909 Alpha virt. eigenvalues -- 2.56671 2.58138 2.76019 2.81148 2.85089 Alpha virt. eigenvalues -- 2.89328 4.11755 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092672 0.566213 -0.042810 -0.021177 -0.023340 0.108083 2 C 0.566213 4.723795 0.566824 -0.023254 -0.041525 -0.023338 3 C -0.042810 0.566824 5.092482 0.107365 -0.023253 -0.021177 4 C -0.021177 -0.023254 0.107365 5.092477 0.566827 -0.042810 5 C -0.023340 -0.041525 -0.023253 0.566827 4.723794 0.566211 6 C 0.108083 -0.023338 -0.021177 -0.042810 0.566211 5.092677 7 H 0.364830 -0.025875 0.005212 0.000207 0.000376 -0.007205 8 H -0.054244 0.377106 -0.054223 0.000338 -0.001127 0.000340 9 H 0.000340 -0.001127 0.000338 -0.054223 0.377106 -0.054244 10 H -0.013166 -0.001341 0.001184 -0.008935 -0.035397 0.370469 11 H -0.007205 0.000376 0.000207 0.005212 -0.025876 0.364829 12 H 0.370469 -0.035397 -0.008935 0.001184 -0.001342 -0.013166 13 H 0.005212 -0.025870 0.364835 -0.007131 0.000374 0.000206 14 H -0.008940 -0.035413 0.370482 -0.013096 -0.001345 0.001183 15 H 0.001183 -0.001346 -0.013096 0.370482 -0.035415 -0.008940 16 H 0.000206 0.000374 -0.007131 0.364835 -0.025869 0.005212 7 8 9 10 11 12 1 C 0.364830 -0.054244 0.000340 -0.013166 -0.007205 0.370469 2 C -0.025875 0.377106 -0.001127 -0.001341 0.000376 -0.035397 3 C 0.005212 -0.054223 0.000338 0.001184 0.000207 -0.008935 4 C 0.000207 0.000338 -0.054223 -0.008935 0.005212 0.001184 5 C 0.000376 -0.001127 0.377106 -0.035397 -0.025876 -0.001342 6 C -0.007205 0.000340 -0.054244 0.370469 0.364829 -0.013166 7 H 0.567544 -0.007036 0.000054 0.000865 -0.001475 -0.041525 8 H -0.007036 0.617622 -0.000315 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000315 0.617622 0.005750 -0.007036 -0.000052 10 H 0.000865 -0.000052 0.005750 0.575646 -0.041525 -0.003879 11 H -0.001475 0.000054 -0.007036 -0.041525 0.567545 0.000865 12 H -0.041525 0.005750 -0.000052 -0.003879 0.000865 0.575648 13 H -0.000208 -0.007043 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000051 0.005752 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007043 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008940 0.001183 0.000206 2 C -0.025870 -0.035413 -0.001346 0.000374 3 C 0.364835 0.370482 -0.013096 -0.007131 4 C -0.007131 -0.013096 0.370482 0.364835 5 C 0.000374 -0.001345 -0.035415 -0.025869 6 C 0.000206 0.001183 -0.008940 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007043 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007043 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567520 -0.041549 0.000859 -0.001466 14 H -0.041549 0.575645 -0.003858 0.000859 15 H 0.000859 -0.003858 0.575647 -0.041549 16 H -0.001466 0.000859 -0.041549 0.567518 Mulliken charges: 1 1 C -0.338327 2 C -0.020202 3 C -0.338303 4 C -0.338300 5 C -0.020201 6 C -0.338330 7 H 0.144301 8 H 0.117076 9 H 0.117076 10 H 0.145618 11 H 0.144300 12 H 0.145616 13 H 0.144269 14 H 0.145569 15 H 0.145567 16 H 0.144271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048411 2 C 0.096874 3 C -0.048464 4 C -0.048462 5 C 0.096875 6 C -0.048412 APT charges: 1 1 C 0.081593 2 C -0.122039 3 C 0.081280 4 C 0.081285 5 C -0.122040 6 C 0.081590 7 H -0.008660 8 H 0.004156 9 H 0.004156 10 H -0.013976 11 H -0.008662 12 H -0.013978 13 H -0.008482 14 H -0.013872 15 H -0.013874 16 H -0.008478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058956 2 C -0.117884 3 C 0.058927 4 C 0.058933 5 C -0.117885 6 C 0.058953 Electronic spatial extent (au): = 605.5956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0009 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4784 YY= -35.5702 ZZ= -35.6124 XY= 0.0002 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5914 YY= 2.3168 ZZ= 2.2746 XY= 0.0002 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0030 ZZZ= 1.2158 XYY= 0.0000 XXY= 0.0018 XXZ= -2.5427 XZZ= -0.0001 YZZ= 0.0000 YYZ= -1.5444 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2014 YYYY= -319.1395 ZZZZ= -94.8139 XXXY= 0.0017 XXXZ= -0.0035 YYYX= 0.0001 YYYZ= -0.0016 ZZZX= -0.0027 ZZZY= -0.0017 XXYY= -119.4767 XXZZ= -79.0226 YYZZ= -70.2646 XXYZ= 0.0021 YYXZ= -0.0009 ZZXY= 0.0004 N-N= 2.251389594836D+02 E-N=-9.924253918193D+02 KE= 2.321693718259D+02 Exact polarizability: 72.816 0.001 80.963 0.000 -0.011 55.236 Approx polarizability: 124.907 0.001 140.151 0.001 -0.045 81.650 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 --- -530.4891 -9.0934 -0.0010 -0.0007 -0.0007 15.5166 Low frequencies --- 17.7839 135.4701 261.5849 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5738238 1.2100865 0.5194852 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 -- -530.4891 135.4164 261.5849 Red. masses -- 9.1459 2.2434 6.7616 Frc consts -- 1.5165 0.0242 0.2726 IR Inten -- 0.3357 0.0000 0.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.13 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.13 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.13 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.13 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.2708 385.0232 401.4870 Red. masses -- 4.4914 2.0931 1.7248 Frc consts -- 0.3046 0.1828 0.1638 IR Inten -- 0.0003 6.3082 1.9726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 0.05 -0.07 0.00 0.09 -0.02 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.20 -0.16 -0.05 -0.07 0.00 -0.09 -0.02 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.27 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.06 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.27 12 1 -0.21 0.16 0.05 -0.25 -0.06 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.22 0.16 -0.05 -0.25 0.06 0.09 -0.08 -0.37 -0.05 15 1 0.22 -0.16 0.05 -0.25 -0.06 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9866 437.1327 747.2684 Red. masses -- 2.0928 1.8405 1.4066 Frc consts -- 0.2012 0.2072 0.4628 IR Inten -- 0.1522 0.0668 0.0149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.12 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.12 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.20 0.06 0.11 0.32 -0.04 -0.21 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.21 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.20 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.2721 783.1135 831.6638 Red. masses -- 1.4514 1.1067 1.0966 Frc consts -- 0.5061 0.3999 0.4469 IR Inten -- 39.6733 1.7167 23.3790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.8438 960.6405 981.8827 Red. masses -- 1.1890 1.0635 1.2362 Frc consts -- 0.5240 0.5783 0.7022 IR Inten -- 0.0003 0.0002 2.4309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.03 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.28 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.28 0.00 0.06 10 1 0.29 0.16 0.05 0.22 -0.28 -0.01 -0.28 0.02 -0.01 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.05 0.22 0.28 0.01 0.28 0.02 -0.01 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.05 -0.22 0.28 -0.01 0.28 -0.03 0.00 15 1 -0.29 0.16 -0.05 -0.22 -0.28 0.01 -0.28 -0.03 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.08 16 17 18 A A A Frequencies -- 989.4241 1012.9885 1020.1261 Red. masses -- 1.0830 1.3881 1.2415 Frc consts -- 0.6247 0.8392 0.7612 IR Inten -- 0.0928 0.2574 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.15 -0.17 -0.16 -0.35 -0.15 -0.03 0.35 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 -0.01 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 -0.01 0.01 0.00 10 1 -0.24 0.27 0.01 -0.23 0.01 0.01 0.37 -0.01 0.01 11 1 0.15 -0.17 -0.16 -0.35 0.15 0.03 0.35 -0.07 0.03 12 1 0.24 0.27 0.01 -0.23 -0.01 -0.01 0.37 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.38 0.15 -0.03 -0.32 0.06 0.03 14 1 -0.24 0.27 -0.01 -0.26 0.01 -0.01 -0.35 0.01 0.01 15 1 0.24 0.27 -0.01 -0.26 -0.01 0.01 -0.35 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.38 -0.15 0.03 -0.32 -0.06 -0.03 19 20 21 A A A Frequencies -- 1037.3447 1040.6614 1079.9615 Red. masses -- 1.4352 1.4137 1.3467 Frc consts -- 0.9099 0.9021 0.9254 IR Inten -- 0.1684 42.6080 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.12 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.42 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.12 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2764 1284.7911 1286.6515 Red. masses -- 1.3313 1.3792 2.1731 Frc consts -- 0.9171 1.3414 2.1196 IR Inten -- 7.2259 0.8687 0.2257 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 8 1 -0.28 0.00 0.04 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.28 0.00 -0.04 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.04 -0.43 -0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.05 0.04 0.43 0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 14 1 -0.37 0.09 0.02 0.17 -0.20 0.04 0.04 -0.43 0.07 15 1 -0.37 -0.09 -0.02 -0.17 -0.20 0.04 0.04 0.43 -0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9460 1305.1912 1447.6809 Red. masses -- 2.0188 1.2587 1.3210 Frc consts -- 1.9914 1.2633 1.6312 IR Inten -- 0.5653 0.0000 4.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.03 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.03 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.05 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 -0.01 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 -0.01 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.05 0.02 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.42 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.42 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.0927 1542.4311 1556.6682 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4922 1.8792 1.8450 IR Inten -- 0.0000 0.3427 5.4842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.32 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.32 -0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.34 0.02 -0.15 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.34 -0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1575.1275 1639.1771 3135.2861 Red. masses -- 1.8790 3.4708 1.0843 Frc consts -- 2.7467 5.4945 6.2797 IR Inten -- 0.2047 0.0000 8.5200 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.06 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.06 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.4834 3147.9775 3151.9645 Red. masses -- 1.0856 1.0582 1.0616 Frc consts -- 6.3000 6.1786 6.2138 IR Inten -- 33.3392 0.0033 10.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.27 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.13 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.38 11 1 0.02 0.09 -0.05 0.06 0.27 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.38 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.26 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.38 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.38 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.26 0.15 37 38 39 A A A Frequencies -- 3157.4449 3163.0775 3226.2683 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.1983 6.2465 6.8476 IR Inten -- 31.6516 5.1376 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.16 -0.08 0.35 -0.20 8 1 0.00 0.00 0.00 0.02 0.00 0.11 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 0.01 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.33 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.16 -0.08 -0.35 0.20 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.33 13 1 0.07 0.28 0.17 0.07 0.29 0.17 0.07 0.31 0.17 14 1 0.00 0.02 -0.36 -0.01 0.02 -0.36 0.00 -0.02 0.29 15 1 0.00 0.02 -0.36 0.01 0.02 -0.36 0.00 0.02 -0.29 16 1 -0.07 0.28 0.17 -0.07 0.29 0.17 0.07 -0.31 -0.17 40 41 42 A A A Frequencies -- 3227.3750 3237.6128 3241.3990 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8465 6.8851 6.8980 IR Inten -- 1.2002 14.5090 48.5259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.31 0.17 0.07 -0.32 0.18 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.29 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.31 -0.17 -0.07 -0.32 0.18 0.07 0.30 -0.17 12 1 0.00 0.03 0.29 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.08 0.35 0.19 -0.07 -0.31 -0.17 -0.07 -0.31 -0.17 14 1 0.00 -0.03 0.33 0.00 0.03 -0.33 0.00 0.03 -0.35 15 1 0.00 0.03 -0.33 0.00 0.03 -0.33 0.00 0.03 -0.35 16 1 0.08 -0.35 -0.19 0.07 -0.31 -0.17 0.07 -0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 406.26031 506.03060 791.55467 X 1.00000 0.00002 -0.00002 Y -0.00002 1.00000 -0.00001 Z 0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17116 0.10942 Rotational constants (GHZ): 4.44233 3.56647 2.28000 1 imaginary frequencies ignored. Zero-point vibrational energy 369544.5 (Joules/Mol) 88.32325 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.83 376.36 488.13 553.96 577.65 (Kelvin) 581.25 628.94 1075.15 1106.81 1126.72 1196.58 1244.32 1382.15 1412.71 1423.56 1457.46 1467.73 1492.51 1497.28 1553.82 1555.71 1848.53 1851.20 1861.70 1877.88 2082.89 2100.75 2219.21 2239.70 2266.25 2358.41 4510.97 4515.57 4529.23 4534.97 4542.85 4550.96 4641.87 4643.47 4658.20 4663.64 Zero-point correction= 0.140752 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148031 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402341 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395062 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 77.220 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.590 Vibrational 90.521 18.558 11.502 Vibration 1 0.613 1.918 2.868 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611886D-51 -51.213330 -117.923049 Total V=0 0.337278D+14 13.527988 31.149344 Vib (Bot) 0.144976D-63 -63.838704 -146.994049 Vib (Bot) 1 0.150339D+01 0.177070 0.407720 Vib (Bot) 2 0.741939D+00 -0.129632 -0.298489 Vib (Bot) 3 0.547558D+00 -0.261570 -0.602286 Vib (Bot) 4 0.467941D+00 -0.329809 -0.759414 Vib (Bot) 5 0.443457D+00 -0.353149 -0.813155 Vib (Bot) 6 0.439903D+00 -0.356643 -0.821202 Vib (Bot) 7 0.396367D+00 -0.401902 -0.925415 Vib (V=0) 0.799122D+01 0.902613 2.078344 Vib (V=0) 1 0.208435D+01 0.318971 0.734458 Vib (V=0) 2 0.139469D+01 0.144478 0.332673 Vib (V=0) 3 0.124150D+01 0.093946 0.216319 Vib (V=0) 4 0.118481D+01 0.073650 0.169585 Vib (V=0) 5 0.116832D+01 0.067562 0.155568 Vib (V=0) 6 0.116597D+01 0.066687 0.153552 Vib (V=0) 7 0.113805D+01 0.056161 0.129316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144403D+06 5.159577 11.880366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091465 0.000018149 0.000009930 2 6 -0.000006544 -0.000080609 -0.000028944 3 6 0.000129441 0.000061230 0.000041066 4 6 -0.000129172 0.000060524 0.000041660 5 6 0.000006855 -0.000079572 -0.000028988 6 6 0.000091439 0.000017508 0.000010343 7 1 -0.000011573 0.000004807 -0.000006657 8 1 -0.000020757 0.000000915 0.000014893 9 1 0.000020387 0.000000542 0.000014832 10 1 -0.000026186 0.000004882 -0.000014206 11 1 0.000011842 0.000004996 -0.000006991 12 1 0.000026085 0.000005244 -0.000014063 13 1 -0.000025523 -0.000004809 -0.000004116 14 1 -0.000009311 -0.000004307 -0.000012577 15 1 0.000009696 -0.000004909 -0.000012417 16 1 0.000024787 -0.000004591 -0.000003764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129441 RMS 0.000041291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068999 RMS 0.000018232 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 --- -0.03656 0.00232 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02385 0.02473 0.02989 0.03104 Eigenvalues --- 0.03793 0.03888 0.04164 0.04843 0.05280 Eigenvalues --- 0.05329 0.05486 0.05492 0.05598 0.05863 Eigenvalues --- 0.06503 0.06974 0.07571 0.10575 0.10827 Eigenvalues --- 0.12099 0.13131 0.17790 0.34713 0.34955 Eigenvalues --- 0.35545 0.35681 0.35881 0.36079 0.36101 Eigenvalues --- 0.36146 0.36167 0.36390 0.37916 0.43329 Eigenvalues --- 0.43573 0.51517 Eigenvalue 1 is -3.66D-02 should be greater than 0.000000 Eigenvector: R2 R7 D41 D6 D21 1 -0.57656 0.57542 0.11821 -0.11821 -0.11789 D34 D38 D5 D18 D33 1 0.11788 0.11589 -0.11588 -0.11569 0.11568 Angle between quadratic step and forces= 33.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054615 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00003 0.00000 0.00037 0.00037 2.63348 R2 4.16815 -0.00007 0.00000 -0.00169 -0.00169 4.16647 R3 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R4 2.05379 0.00001 0.00000 0.00006 0.00006 2.05385 R5 2.63265 -0.00006 0.00000 -0.00049 -0.00049 2.63215 R6 2.06189 0.00001 0.00000 0.00004 0.00004 2.06192 R7 4.17187 0.00006 0.00000 0.00211 0.00211 4.17398 R8 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05409 R9 2.05378 0.00001 0.00000 0.00005 0.00005 2.05382 R10 2.63264 -0.00006 0.00000 -0.00049 -0.00049 2.63215 R11 2.05378 0.00001 0.00000 0.00005 0.00005 2.05382 R12 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05409 R13 2.63311 0.00003 0.00000 0.00037 0.00037 2.63348 R14 2.06189 0.00001 0.00000 0.00004 0.00004 2.06192 R15 2.05379 0.00001 0.00000 0.00006 0.00006 2.05385 R16 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 A1 1.80686 0.00000 0.00000 0.00013 0.00013 1.80699 A2 2.08931 0.00001 0.00000 0.00004 0.00004 2.08935 A3 2.07570 -0.00001 0.00000 -0.00010 -0.00010 2.07559 A4 1.77994 -0.00002 0.00000 -0.00060 -0.00060 1.77935 A5 1.57962 0.00003 0.00000 0.00067 0.00067 1.58030 A6 1.99705 -0.00001 0.00000 -0.00003 -0.00003 1.99701 A7 2.13402 0.00001 0.00000 -0.00001 -0.00001 2.13401 A8 2.04465 0.00000 0.00000 -0.00013 -0.00013 2.04452 A9 2.04468 0.00000 0.00000 -0.00001 -0.00001 2.04467 A10 1.80618 -0.00002 0.00000 -0.00053 -0.00053 1.80564 A11 2.08954 0.00001 0.00000 0.00029 0.00029 2.08983 A12 2.07598 0.00000 0.00000 0.00020 0.00020 2.07618 A13 1.77994 -0.00002 0.00000 -0.00044 -0.00044 1.77950 A14 1.57893 0.00001 0.00000 0.00004 0.00004 1.57898 A15 1.99724 0.00000 0.00000 -0.00001 -0.00001 1.99724 A16 1.80617 -0.00002 0.00000 -0.00053 -0.00053 1.80564 A17 1.57896 0.00001 0.00000 0.00001 0.00001 1.57897 A18 1.77991 -0.00002 0.00000 -0.00041 -0.00041 1.77950 A19 2.07597 0.00000 0.00000 0.00022 0.00022 2.07618 A20 2.08956 0.00001 0.00000 0.00028 0.00028 2.08983 A21 1.99725 0.00000 0.00000 -0.00001 -0.00001 1.99724 A22 2.13402 0.00001 0.00000 -0.00001 -0.00001 2.13401 A23 2.04468 0.00000 0.00000 -0.00001 -0.00001 2.04467 A24 2.04465 0.00000 0.00000 -0.00013 -0.00013 2.04452 A25 1.80686 0.00000 0.00000 0.00013 0.00013 1.80699 A26 1.57961 0.00003 0.00000 0.00068 0.00068 1.58030 A27 1.77996 -0.00002 0.00000 -0.00061 -0.00061 1.77935 A28 2.07571 -0.00001 0.00000 -0.00011 -0.00011 2.07559 A29 2.08930 0.00001 0.00000 0.00005 0.00005 2.08935 A30 1.99704 -0.00001 0.00000 -0.00003 -0.00003 1.99701 D1 1.12014 0.00002 0.00000 0.00057 0.00057 1.12071 D2 -1.64606 0.00002 0.00000 0.00103 0.00103 -1.64503 D3 3.08411 0.00000 0.00000 -0.00006 -0.00006 3.08405 D4 0.31791 0.00000 0.00000 0.00039 0.00039 0.31831 D5 -0.59447 -0.00001 0.00000 -0.00027 -0.00027 -0.59474 D6 2.92252 -0.00001 0.00000 0.00019 0.00019 2.92270 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -2.09406 0.00000 0.00000 -0.00005 -0.00005 -2.09411 D9 2.17985 0.00000 0.00000 -0.00011 -0.00011 2.17974 D10 -2.17996 0.00000 0.00000 0.00021 0.00021 -2.17975 D11 2.00921 0.00000 0.00000 0.00012 0.00012 2.00933 D12 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D13 2.09395 0.00000 0.00000 0.00015 0.00015 2.09410 D14 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D15 -2.00933 0.00000 0.00000 -0.00001 -0.00001 -2.00934 D16 -1.11975 -0.00001 0.00000 -0.00030 -0.00030 -1.12004 D17 -3.08334 0.00002 0.00000 0.00050 0.00050 -3.08284 D18 0.59373 -0.00001 0.00000 -0.00050 -0.00050 0.59323 D19 1.64645 -0.00002 0.00000 -0.00077 -0.00077 1.64567 D20 -0.31715 0.00001 0.00000 0.00002 0.00002 -0.31713 D21 -2.92326 -0.00002 0.00000 -0.00097 -0.00097 -2.92424 D22 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D23 2.09394 0.00000 0.00000 0.00021 0.00021 2.09414 D24 -2.17993 0.00000 0.00000 0.00015 0.00015 -2.17978 D25 2.17981 0.00000 0.00000 -0.00004 -0.00004 2.17977 D26 -2.00937 0.00000 0.00000 0.00011 0.00011 -2.00927 D27 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D28 -2.09406 0.00000 0.00000 -0.00009 -0.00009 -2.09415 D29 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D30 2.00925 0.00000 0.00000 0.00001 0.00001 2.00926 D31 1.11981 0.00001 0.00000 0.00023 0.00023 1.12005 D32 -1.64637 0.00002 0.00000 0.00070 0.00070 -1.64567 D33 -0.59369 0.00001 0.00000 0.00046 0.00046 -0.59323 D34 2.92331 0.00002 0.00000 0.00093 0.00093 2.92424 D35 3.08337 -0.00002 0.00000 -0.00052 -0.00052 3.08285 D36 0.31718 -0.00001 0.00000 -0.00005 -0.00005 0.31713 D37 -1.12010 -0.00002 0.00000 -0.00061 -0.00061 -1.12071 D38 0.59450 0.00001 0.00000 0.00024 0.00024 0.59474 D39 -3.08408 0.00000 0.00000 0.00004 0.00004 -3.08405 D40 1.64609 -0.00002 0.00000 -0.00106 -0.00106 1.64503 D41 -2.92249 0.00001 0.00000 -0.00021 -0.00021 -2.92270 D42 -0.31789 0.00000 0.00000 -0.00041 -0.00041 -0.31830 Item Value Threshold Converged? 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:53:37 2013.