Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3640. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran sition Structures\bn711frozenmethod.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity -------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- frozen coordinate method optimisation ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.54254 -2.73569 -0.14771 H 1.57249 -2.85099 -1.21894 H 2.47997 -2.63069 0.35994 C 0.34047 -2.76982 0.54141 H 0.37383 -2.6632 1.61118 C -0.90345 -2.91931 -0.05718 H -0.99793 -3.02992 -1.12122 H -1.80529 -2.92886 0.52281 C -1.18557 -0.77453 0.34321 H -1.19481 -0.93764 1.40466 H -2.13155 -0.7465 -0.16086 C 0.00755 -0.58059 -0.34001 H -0.04295 -0.41084 -1.40091 C 1.26147 -0.59144 0.25629 H 1.37234 -0.77778 1.30812 H 2.15639 -0.45803 -0.31911 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H8 Dist= 4.25D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.27D+00. Add virtual bond connecting atoms H11 and H8 Dist= 4.37D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 14 F B 6 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 estimate D2E/DX2 ! ! R2 R(1,3) 1.0712 estimate D2E/DX2 ! ! R3 R(1,4) 1.386 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 Frozen ! ! R5 R(4,5) 1.0756 estimate D2E/DX2 ! ! R6 R(4,6) 1.3885 estimate D2E/DX2 ! ! R7 R(6,7) 1.0739 estimate D2E/DX2 ! ! R8 R(6,8) 1.0723 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 Frozen ! ! R10 R(8,9) 2.2489 estimate D2E/DX2 ! ! R11 R(8,10) 2.2617 estimate D2E/DX2 ! ! R12 R(8,11) 2.3101 estimate D2E/DX2 ! ! R13 R(9,10) 1.074 estimate D2E/DX2 ! ! R14 R(9,11) 1.0723 estimate D2E/DX2 ! ! R15 R(9,12) 1.3885 estimate D2E/DX2 ! ! R16 R(12,13) 1.0756 estimate D2E/DX2 ! ! R17 R(12,14) 1.3885 estimate D2E/DX2 ! ! R18 R(14,15) 1.0739 estimate D2E/DX2 ! ! R19 R(14,16) 1.0723 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.2043 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.039 estimate D2E/DX2 ! ! A3 A(2,1,14) 106.8779 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.7192 estimate D2E/DX2 ! ! A5 A(3,1,14) 85.9426 estimate D2E/DX2 ! ! A6 A(4,1,14) 79.7406 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.7216 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.4212 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.8541 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.1329 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.4156 estimate D2E/DX2 ! ! A12 A(4,6,9) 86.0703 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.4515 estimate D2E/DX2 ! ! A14 A(7,6,9) 105.6311 estimate D2E/DX2 ! ! A15 A(6,8,10) 88.6269 estimate D2E/DX2 ! ! A16 A(6,8,11) 87.1508 estimate D2E/DX2 ! ! A17 A(10,8,11) 47.296 estimate D2E/DX2 ! ! A18 A(6,9,10) 91.886 estimate D2E/DX2 ! ! A19 A(6,9,11) 93.0413 estimate D2E/DX2 ! ! A20 A(6,9,12) 86.3548 estimate D2E/DX2 ! ! A21 A(8,9,12) 114.1976 estimate D2E/DX2 ! ! A22 A(10,9,11) 117.4522 estimate D2E/DX2 ! ! A23 A(10,9,12) 120.9931 estimate D2E/DX2 ! ! A24 A(11,9,12) 121.5418 estimate D2E/DX2 ! ! A25 A(9,12,13) 117.8424 estimate D2E/DX2 ! ! A26 A(9,12,14) 124.3035 estimate D2E/DX2 ! ! A27 A(13,12,14) 117.8541 estimate D2E/DX2 ! ! A28 A(1,14,12) 92.529 estimate D2E/DX2 ! ! A29 A(1,14,15) 89.86 estimate D2E/DX2 ! ! A30 A(1,14,16) 85.187 estimate D2E/DX2 ! ! A31 A(12,14,15) 121.0104 estimate D2E/DX2 ! ! A32 A(12,14,16) 121.4842 estimate D2E/DX2 ! ! A33 A(15,14,16) 117.4515 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.147 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.505 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 1.4376 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2144 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -77.2358 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 102.1122 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 64.358 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -174.6051 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -57.0348 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -178.4211 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -57.3842 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 60.186 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -55.1583 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 65.8786 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -176.5511 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.6565 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.3423 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -105.2476 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -179.9963 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 0.0049 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 74.0996 estimate D2E/DX2 ! ! D22 D(4,6,8,10) 54.7671 estimate D2E/DX2 ! ! D23 D(4,6,8,11) 102.0755 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -125.2317 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -77.9233 estimate D2E/DX2 ! ! D26 D(4,6,9,10) -66.3637 estimate D2E/DX2 ! ! D27 D(4,6,9,11) 176.0128 estimate D2E/DX2 ! ! D28 D(4,6,9,12) 54.5776 estimate D2E/DX2 ! ! D29 D(7,6,9,10) 172.376 estimate D2E/DX2 ! ! D30 D(7,6,9,11) 54.7526 estimate D2E/DX2 ! ! D31 D(7,6,9,12) -66.6827 estimate D2E/DX2 ! ! D32 D(6,9,12,13) 90.6538 estimate D2E/DX2 ! ! D33 D(6,9,12,14) -89.3444 estimate D2E/DX2 ! ! D34 D(8,9,12,13) 91.8183 estimate D2E/DX2 ! ! D35 D(8,9,12,14) -88.18 estimate D2E/DX2 ! ! D36 D(10,9,12,13) -179.3346 estimate D2E/DX2 ! ! D37 D(10,9,12,14) 0.6671 estimate D2E/DX2 ! ! D38 D(11,9,12,13) -0.68 estimate D2E/DX2 ! ! D39 D(11,9,12,14) 179.3218 estimate D2E/DX2 ! ! D40 D(9,12,14,1) 92.7188 estimate D2E/DX2 ! ! D41 D(9,12,14,15) 1.361 estimate D2E/DX2 ! ! D42 D(9,12,14,16) 178.6225 estimate D2E/DX2 ! ! D43 D(13,12,14,1) -87.2795 estimate D2E/DX2 ! ! D44 D(13,12,14,15) -178.6373 estimate D2E/DX2 ! ! D45 D(13,12,14,16) -1.3758 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542539 -2.735687 -0.147714 2 1 0 1.572489 -2.850994 -1.218939 3 1 0 2.479971 -2.630690 0.359936 4 6 0 0.340474 -2.769824 0.541414 5 1 0 0.373831 -2.663201 1.611175 6 6 0 -0.903453 -2.919311 -0.057178 7 1 0 -0.997932 -3.029919 -1.121223 8 1 0 -1.805288 -2.928865 0.522805 9 6 0 -1.185569 -0.774526 0.343207 10 1 0 -1.194806 -0.937638 1.404662 11 1 0 -2.131554 -0.746502 -0.160864 12 6 0 0.007549 -0.580595 -0.340015 13 1 0 -0.042949 -0.410840 -1.400912 14 6 0 1.261468 -0.591444 0.256293 15 1 0 1.372340 -0.777783 1.308118 16 1 0 2.156390 -0.458028 -0.319115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077829 0.000000 3 H 1.071219 1.834367 0.000000 4 C 1.386010 2.150185 2.151683 0.000000 5 H 2.113013 3.079220 2.449996 1.075579 0.000000 6 C 2.454545 2.735808 3.421234 1.388530 2.116707 7 H 2.736472 2.578493 3.801186 2.150196 3.079320 8 H 3.419774 3.801199 4.298706 2.151728 2.450242 9 C 3.395546 3.789315 4.108748 2.519783 2.758000 10 H 3.624350 4.266396 4.178739 2.541493 2.341119 11 H 4.178037 4.389572 5.008748 3.270772 3.618123 12 C 2.652847 2.894176 3.287201 2.383376 2.877247 13 H 3.080453 2.932082 3.793869 3.079684 3.784112 14 C 2.200000 2.716359 2.377817 2.382197 2.629787 15 H 2.445773 3.274795 2.357787 2.370825 2.154917 16 H 2.365147 2.622386 2.299189 3.063080 3.430207 6 7 8 9 10 6 C 0.000000 7 H 1.073942 0.000000 8 H 1.072277 1.834356 0.000000 9 C 2.200000 2.695656 2.248884 0.000000 10 H 2.479696 3.285802 2.261713 1.073954 0.000000 11 H 2.498015 2.724221 2.310099 1.072269 1.834367 12 C 2.525770 2.760519 3.089532 1.388500 2.148729 13 H 2.972964 2.801748 3.625876 2.116554 3.078236 14 C 3.194387 3.598416 3.865172 2.455416 2.733475 15 H 3.410192 4.073328 3.916783 2.733855 2.573930 16 H 3.935627 4.148221 4.744339 3.421627 3.798940 11 12 13 14 15 11 H 0.000000 12 C 2.152994 0.000000 13 H 2.452073 1.075579 0.000000 14 C 3.422085 1.388530 2.116707 0.000000 15 H 3.799495 2.148925 3.078398 1.073942 0.000000 16 H 4.300549 2.152435 2.451449 1.072277 1.834356 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 1.622708 0.505349 0.209234 2 1 0 1.721029 0.579594 1.279998 3 1 0 2.460272 0.116424 -0.333661 4 6 0 0.475252 0.940544 -0.434950 5 1 0 0.439672 0.854122 -1.506461 6 6 0 -0.635181 1.468016 0.210594 7 1 0 -0.656323 1.578004 1.278679 8 1 0 -1.503150 1.780803 -0.335823 9 6 0 -1.605552 -0.461988 -0.205893 10 1 0 -1.594253 -0.279584 -1.264183 11 1 0 -2.494186 -0.196142 0.332081 12 6 0 -0.518237 -1.045423 0.430725 13 1 0 -0.588212 -1.214891 1.490562 14 6 0 0.653390 -1.424394 -0.210904 15 1 0 0.786110 -1.258862 -1.263679 16 1 0 1.474762 -1.852093 0.329651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6123151 4.1412553 2.5859450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8307861962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724658. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.536083873 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17778 -11.17495 -11.16744 -11.16190 -11.15877 Alpha occ. eigenvalues -- -11.14891 -1.11005 -1.02274 -0.95712 -0.87073 Alpha occ. eigenvalues -- -0.76589 -0.76115 -0.64967 -0.63833 -0.61625 Alpha occ. eigenvalues -- -0.58439 -0.54589 -0.51514 -0.51277 -0.49557 Alpha occ. eigenvalues -- -0.49283 -0.28379 -0.26568 Alpha virt. eigenvalues -- 0.12966 0.20255 0.25766 0.26718 0.28164 Alpha virt. eigenvalues -- 0.29806 0.31661 0.34096 0.37001 0.37584 Alpha virt. eigenvalues -- 0.38092 0.38674 0.44076 0.52649 0.55514 Alpha virt. eigenvalues -- 0.57119 0.62136 0.88417 0.88660 0.92078 Alpha virt. eigenvalues -- 0.94825 0.96338 1.01259 1.04030 1.06578 Alpha virt. eigenvalues -- 1.06783 1.08015 1.10080 1.17276 1.19147 Alpha virt. eigenvalues -- 1.22122 1.29255 1.29781 1.32860 1.35135 Alpha virt. eigenvalues -- 1.35257 1.38741 1.40564 1.42457 1.42779 Alpha virt. eigenvalues -- 1.47699 1.55811 1.58916 1.65584 1.75372 Alpha virt. eigenvalues -- 1.82369 1.83684 2.10374 2.21449 2.30627 Alpha virt. eigenvalues -- 2.64003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338619 0.396250 0.393712 0.471324 -0.040482 -0.089874 2 H 0.396250 0.454921 -0.020175 -0.050423 0.001845 0.001468 3 H 0.393712 -0.020175 0.454301 -0.047580 -0.001171 0.002399 4 C 0.471324 -0.050423 -0.047580 5.465079 0.405958 0.478687 5 H -0.040482 0.001845 -0.001171 0.405958 0.451292 -0.038244 6 C -0.089874 0.001468 0.002399 0.478687 -0.038244 5.371710 7 H 0.001363 0.001467 0.000011 -0.051784 0.001860 0.399308 8 H 0.002423 0.000010 -0.000046 -0.048048 -0.001221 0.396670 9 C -0.011370 0.000212 0.000052 -0.072036 0.000044 0.035988 10 H 0.000388 0.000003 -0.000005 -0.003624 0.001034 -0.014283 11 H -0.000006 0.000003 0.000000 0.001029 0.000052 -0.005192 12 C -0.062770 0.000492 0.000869 -0.177118 0.000503 -0.084547 13 H 0.000801 0.000312 0.000010 0.000996 0.000015 0.001349 14 C 0.029710 -0.004375 -0.010373 -0.102258 -0.001985 -0.025197 15 H -0.016656 0.000501 -0.000115 -0.007325 0.000573 0.000967 16 H -0.006372 -0.000133 -0.001813 -0.000053 0.000148 0.000112 7 8 9 10 11 12 1 C 0.001363 0.002423 -0.011370 0.000388 -0.000006 -0.062770 2 H 0.001467 0.000010 0.000212 0.000003 0.000003 0.000492 3 H 0.000011 -0.000046 0.000052 -0.000005 0.000000 0.000869 4 C -0.051784 -0.048048 -0.072036 -0.003624 0.001029 -0.177118 5 H 0.001860 -0.001221 0.000044 0.001034 0.000052 0.000503 6 C 0.399308 0.396670 0.035988 -0.014283 -0.005192 -0.084547 7 H 0.460639 -0.020003 -0.005239 0.000488 -0.000041 0.000134 8 H -0.020003 0.459506 -0.013476 -0.001081 -0.001697 -0.000360 9 C -0.005239 -0.013476 5.365210 0.398050 0.391365 0.469679 10 H 0.000488 -0.001081 0.398050 0.465339 -0.020541 -0.051588 11 H -0.000041 -0.001697 0.391365 -0.020541 0.445431 -0.043950 12 C 0.000134 -0.000360 0.469679 -0.051588 -0.043950 5.403325 13 H 0.000276 0.000010 -0.038240 0.001809 -0.001425 0.406608 14 C 0.000519 0.000268 -0.097333 0.002312 0.002379 0.480380 15 H -0.000001 -0.000020 0.002160 0.001266 0.000012 -0.052631 16 H 0.000004 -0.000001 0.002428 0.000012 -0.000041 -0.044083 13 14 15 16 1 C 0.000801 0.029710 -0.016656 -0.006372 2 H 0.000312 -0.004375 0.000501 -0.000133 3 H 0.000010 -0.010373 -0.000115 -0.001813 4 C 0.000996 -0.102258 -0.007325 -0.000053 5 H 0.000015 -0.001985 0.000573 0.000148 6 C 0.001349 -0.025197 0.000967 0.000112 7 H 0.000276 0.000519 -0.000001 0.000004 8 H 0.000010 0.000268 -0.000020 -0.000001 9 C -0.038240 -0.097333 0.002160 0.002428 10 H 0.001809 0.002312 0.001266 0.000012 11 H -0.001425 0.002379 0.000012 -0.000041 12 C 0.406608 0.480380 -0.052631 -0.044083 13 H 0.448155 -0.037183 0.001851 -0.001455 14 C -0.037183 5.416041 0.401334 0.392717 15 H 0.001851 0.401334 0.473181 -0.020448 16 H -0.001455 0.392717 -0.020448 0.448270 Mulliken charges: 1 1 C -0.407061 2 H 0.217620 3 H 0.229925 4 C -0.262825 5 H 0.219778 6 C -0.431320 7 H 0.210997 8 H 0.227067 9 C -0.427493 10 H 0.220419 11 H 0.232622 12 C -0.244943 13 H 0.216111 14 C -0.446954 15 H 0.215350 16 H 0.230709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040484 4 C -0.043047 6 C 0.006743 9 C 0.025548 12 C -0.028833 14 C -0.000895 Electronic spatial extent (au): = 555.5241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0579 Y= 0.0309 Z= 0.0583 Tot= 0.0878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3154 YY= -46.5485 ZZ= -35.8579 XY= -4.1427 XZ= 0.2685 YZ= 0.1668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2585 YY= -6.9745 ZZ= 3.7160 XY= -4.1427 XZ= 0.2685 YZ= 0.1668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3858 YYY= -0.1813 ZZZ= 0.3147 XYY= 0.3640 XXY= -0.1959 XXZ= 0.7086 XZZ= 0.1876 YZZ= 0.4414 YYZ= 2.5149 XYZ= 0.9607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.2517 YYYY= -360.9004 ZZZZ= -91.6073 XXXY= -17.8566 XXXZ= -2.0346 YYYX= -16.5511 YYYZ= -0.6031 ZZZX= 0.7406 ZZZY= 0.6386 XXYY= -116.1432 XXZZ= -71.4387 YYZZ= -68.4768 XXYZ= -0.7718 YYXZ= 1.8974 ZZXY= -1.7509 N-N= 2.338307861962D+02 E-N=-1.005874721455D+03 KE= 2.312964694371D+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 -0.026286009 0.019800586 0.019278323 2 1 -0.000307858 -0.000747079 0.003969854 3 1 0.000297583 -0.011854935 0.001298050 4 6 0.004731552 -0.116143424 -0.004423836 5 1 -0.000568849 -0.000994185 -0.001517267 6 6 0.017100590 0.020913697 0.023077163 7 1 -0.000108712 -0.001838843 0.001530782 8 1 0.002296065 -0.018073800 0.000839290 9 6 0.026014234 -0.019625619 -0.029104295 10 1 -0.002346658 0.010626136 -0.000541797 11 1 0.000482257 0.008884702 0.001122537 12 6 -0.004509370 0.097880229 0.011908438 13 1 -0.000029040 -0.000851974 0.000542901 14 6 -0.016787921 -0.017766103 -0.028639816 15 1 0.001819747 0.015437078 -0.000995080 16 1 -0.001797612 0.014353534 0.001654754 ------------------------------------------------------------------- Cartesian Forces: Max 0.116143424 RMS 0.025196367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049337701 RMS 0.011773857 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01140 0.02241 0.02257 0.02436 0.02960 Eigenvalues --- 0.03334 0.03593 0.03886 0.04150 0.04578 Eigenvalues --- 0.05306 0.05746 0.06225 0.07305 0.07900 Eigenvalues --- 0.08056 0.08258 0.08765 0.09623 0.10223 Eigenvalues --- 0.11685 0.12532 0.15752 0.16000 0.16000 Eigenvalues --- 0.21517 0.31950 0.34489 0.34750 0.36258 Eigenvalues --- 0.36534 0.36534 0.36736 0.36736 0.36944 Eigenvalues --- 0.37076 0.40680 0.43893 0.47546 0.47777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.92600480D-02 EMin= 1.13964831D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.07040851 RMS(Int)= 0.00366069 Iteration 2 RMS(Cart)= 0.00341241 RMS(Int)= 0.00247008 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00247005 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00247005 Iteration 1 RMS(Cart)= 0.00009865 RMS(Int)= 0.00012142 Iteration 2 RMS(Cart)= 0.00005261 RMS(Int)= 0.00013569 Iteration 3 RMS(Cart)= 0.00002803 RMS(Int)= 0.00015283 Iteration 4 RMS(Cart)= 0.00001492 RMS(Int)= 0.00016383 Iteration 5 RMS(Cart)= 0.00000795 RMS(Int)= 0.00017010 Iteration 6 RMS(Cart)= 0.00000423 RMS(Int)= 0.00017354 Iteration 7 RMS(Cart)= 0.00000225 RMS(Int)= 0.00017540 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00017640 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00017693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03680 -0.00387 0.00000 -0.00806 -0.00806 2.02875 R2 2.02431 -0.00029 0.00000 -0.00058 -0.00058 2.02373 R3 2.61918 -0.02436 0.00000 -0.03838 -0.03824 2.58094 R4 4.15740 0.04934 0.00000 0.00000 0.00000 4.15740 R5 2.03255 -0.00163 0.00000 -0.00336 -0.00336 2.02919 R6 2.62394 -0.02619 0.00000 -0.04243 -0.04159 2.58235 R7 2.02946 -0.00132 0.00000 -0.00271 -0.00271 2.02675 R8 2.02631 -0.00896 0.00000 -0.02362 -0.02371 2.00260 R9 4.15740 0.02090 0.00000 0.00000 0.00001 4.15740 R10 4.24978 0.01681 0.00000 0.06050 0.05999 4.30976 R11 4.27402 0.00508 0.00000 0.03057 0.02936 4.30338 R12 4.36546 0.00952 0.00000 0.06400 0.06310 4.42856 R13 2.02948 0.00073 0.00000 0.00240 0.00314 2.03262 R14 2.02629 -0.00593 0.00000 -0.00677 -0.00711 2.01919 R15 2.62388 -0.01204 0.00000 -0.02129 -0.02134 2.60255 R16 2.03255 -0.00067 0.00000 -0.00138 -0.00138 2.03117 R17 2.62394 -0.01849 0.00000 -0.03116 -0.03207 2.59187 R18 2.02946 -0.00347 0.00000 -0.00713 -0.00713 2.02233 R19 2.02631 -0.00060 0.00000 -0.00123 -0.00123 2.02508 A1 2.04560 -0.00010 0.00000 0.00133 0.00156 2.04716 A2 2.11253 -0.00250 0.00000 -0.00824 -0.00835 2.10418 A3 1.86537 -0.01732 0.00000 -0.08851 -0.08859 1.77679 A4 2.12440 0.00213 0.00000 0.00235 -0.00587 2.11853 A5 1.49998 0.00861 0.00000 0.05841 0.05824 1.55822 A6 1.39174 0.02000 0.00000 0.13840 0.14138 1.53312 A7 2.05463 0.00001 0.00000 0.00837 0.00795 2.06258 A8 2.17156 0.00085 0.00000 -0.01378 -0.02333 2.14823 A9 2.05694 -0.00105 0.00000 0.00394 0.00380 2.06074 A10 2.11417 0.00255 0.00000 0.01169 0.01072 2.12489 A11 2.11910 0.00213 0.00000 0.00306 0.00290 2.12200 A12 1.50221 0.00979 0.00000 0.06795 0.07109 1.57330 A13 2.04991 -0.00469 0.00000 -0.01474 -0.01527 2.03465 A14 1.84361 -0.00903 0.00000 -0.05644 -0.05781 1.78581 A15 1.54683 0.00050 0.00000 -0.03494 -0.03578 1.51106 A16 1.52107 0.00423 0.00000 -0.01264 -0.01217 1.50890 A17 0.82547 -0.00296 0.00000 -0.01394 -0.01365 0.81182 A18 1.60371 -0.00964 0.00000 -0.02656 -0.02790 1.57582 A19 1.62388 -0.00167 0.00000 0.01589 0.01632 1.64020 A20 1.50718 0.01874 0.00000 0.09647 0.09847 1.60564 A21 1.99312 0.01456 0.00000 0.08742 0.08873 2.08185 A22 2.04993 -0.00125 0.00000 -0.01210 -0.01257 2.03735 A23 2.11173 0.00513 0.00000 0.02836 0.02535 2.13708 A24 2.12130 -0.00406 0.00000 -0.01826 -0.01936 2.10194 A25 2.05674 0.00385 0.00000 0.01573 0.01710 2.07384 A26 2.16950 -0.00792 0.00000 -0.03236 -0.04038 2.12912 A27 2.05694 0.00407 0.00000 0.01662 0.01805 2.07500 A28 1.61494 0.00151 0.00000 0.05120 0.05387 1.66880 A29 1.56835 -0.00587 0.00000 -0.00727 -0.00820 1.56015 A30 1.48679 0.02049 0.00000 0.09031 0.08915 1.57594 A31 2.11203 0.00244 0.00000 0.01287 0.00898 2.12102 A32 2.12030 -0.00120 0.00000 -0.00397 -0.00824 2.11206 A33 2.04991 -0.00049 0.00000 -0.00259 -0.00504 2.04487 D1 3.12670 0.00134 0.00000 -0.02648 -0.02703 3.09968 D2 -0.02627 -0.01824 0.00000 -0.18277 -0.18229 -0.20856 D3 0.02509 0.01587 0.00000 0.11263 0.11239 0.13749 D4 -3.12788 -0.00372 0.00000 -0.04365 -0.04287 3.11243 D5 -1.34802 -0.00728 0.00000 -0.04989 -0.04755 -1.39557 D6 1.78219 -0.02686 0.00000 -0.20618 -0.20282 1.57938 D7 1.12326 -0.00041 0.00000 0.00332 0.00606 1.12932 D8 -3.04743 0.00178 0.00000 0.01705 0.01635 -3.03108 D9 -0.99545 0.00090 0.00000 0.01094 0.00921 -0.98624 D10 -3.11404 0.00079 0.00000 0.01575 0.01557 -3.09846 D11 -1.00154 0.00298 0.00000 0.02949 0.02586 -0.97568 D12 1.05044 0.00209 0.00000 0.02337 0.01872 1.06917 D13 -0.96269 -0.00334 0.00000 -0.02534 -0.01620 -0.97889 D14 1.14980 -0.00115 0.00000 -0.01160 -0.00591 1.14389 D15 -3.08140 -0.00203 0.00000 -0.01772 -0.01305 -3.09445 D16 0.01146 0.02261 0.00000 0.18580 0.18617 0.19763 D17 -3.13011 0.02056 0.00000 0.12432 0.12235 -3.00776 D18 -1.83692 0.02698 0.00000 0.20946 0.20855 -1.62837 D19 -3.14153 0.00301 0.00000 0.02935 0.03108 -3.11044 D20 0.00009 0.00096 0.00000 -0.03213 -0.03274 -0.03265 D21 1.29328 0.00738 0.00000 0.05300 0.05346 1.34674 D22 0.95587 0.01069 0.00000 0.10160 0.10338 1.05925 D23 1.78155 0.00775 0.00000 0.08907 0.09111 1.87266 D24 -2.18571 0.00871 0.00000 0.04230 0.04270 -2.14300 D25 -1.36002 0.00578 0.00000 0.02977 0.03043 -1.32959 D26 -1.15827 0.00440 0.00000 0.04144 0.03938 -1.11888 D27 3.07200 0.00651 0.00000 0.05460 0.05333 3.12534 D28 0.95256 0.01007 0.00000 0.07132 0.06624 1.01880 D29 3.00853 -0.00025 0.00000 0.01490 0.01559 3.02411 D30 0.95561 0.00186 0.00000 0.02806 0.02953 0.98515 D31 -1.16383 0.00542 0.00000 0.04479 0.04245 -1.12139 D32 1.58221 0.00059 0.00000 0.00376 0.00272 1.58493 D33 -1.55935 0.01489 0.00000 0.11563 0.11366 -1.44569 D34 1.60253 -0.00426 0.00000 -0.02026 -0.02134 1.58119 D35 -1.53903 0.01004 0.00000 0.09161 0.08960 -1.44943 D36 -3.12998 0.00026 0.00000 0.02887 0.03064 -3.09934 D37 0.01164 0.01455 0.00000 0.14074 0.14158 0.15322 D38 -0.01187 -0.00912 0.00000 -0.07489 -0.07513 -0.08699 D39 3.12976 0.00517 0.00000 0.03698 0.03582 -3.11762 D40 1.61825 -0.02827 0.00000 -0.16635 -0.16514 1.45311 D41 0.02375 -0.02247 0.00000 -0.18944 -0.18922 -0.16547 D42 3.11755 -0.00333 0.00000 -0.02919 -0.02846 3.08909 D43 -1.52331 -0.01398 0.00000 -0.05447 -0.05412 -1.57744 D44 -3.11781 -0.00817 0.00000 -0.07756 -0.07821 3.08717 D45 -0.02401 0.01097 0.00000 0.08270 0.08256 0.05854 Item Value Threshold Converged? Maximum Force 0.029775 0.000450 NO RMS Force 0.010428 0.000300 NO Maximum Displacement 0.375055 0.001800 NO RMS Displacement 0.071154 0.001200 NO Predicted change in Energy=-4.916721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501397 -2.730661 -0.096191 2 1 0 1.527907 -2.804524 -1.166885 3 1 0 2.440537 -2.679654 0.415924 4 6 0 0.329418 -2.904936 0.583101 5 1 0 0.353814 -2.861671 1.655753 6 6 0 -0.890584 -2.941792 -0.031411 7 1 0 -0.983544 -3.013906 -1.097446 8 1 0 -1.792157 -2.957982 0.525301 9 6 0 -1.137094 -0.783475 0.316314 10 1 0 -1.141253 -0.949656 1.379007 11 1 0 -2.089047 -0.738824 -0.166905 12 6 0 0.013728 -0.490738 -0.381264 13 1 0 -0.054990 -0.296666 -1.436211 14 6 0 1.254084 -0.564689 0.199446 15 1 0 1.370784 -0.706828 1.253696 16 1 0 2.142501 -0.379844 -0.370577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073566 0.000000 3 H 1.070910 1.831330 0.000000 4 C 1.365776 2.123420 2.129678 0.000000 5 H 2.098433 3.057621 2.434075 1.073802 0.000000 6 C 2.402154 2.675302 3.371230 1.366523 2.097968 7 H 2.694006 2.521121 3.758503 2.135411 3.064606 8 H 3.359378 3.729593 4.243245 2.123024 2.427424 9 C 3.305046 3.658791 4.050292 2.592765 2.887180 10 H 3.511664 4.128743 4.092633 2.572831 2.442870 11 H 4.106543 4.283624 4.962222 3.332195 3.714314 12 C 2.704012 2.874639 3.363966 2.618781 3.144268 13 H 3.184701 2.977827 3.916209 3.320913 4.038145 14 C 2.199999 2.637935 2.434668 2.545379 2.864863 15 H 2.436217 3.206903 2.395470 2.523058 2.416449 16 H 2.452069 2.625054 2.448782 3.251594 3.669453 6 7 8 9 10 6 C 0.000000 7 H 1.072508 0.000000 8 H 1.059728 1.813915 0.000000 9 C 2.200003 2.645207 2.280628 0.000000 10 H 2.453715 3.227820 2.277249 1.075616 0.000000 11 H 2.511521 2.695189 2.343492 1.068507 1.825543 12 C 2.635876 2.806037 3.189102 1.377208 2.154795 13 H 3.109400 2.891430 3.734685 2.116429 3.087363 14 C 3.209908 3.561962 3.887622 2.404008 2.697628 15 H 3.429336 4.048869 3.949993 2.678435 2.526855 16 H 3.984747 4.151961 4.788624 3.374978 3.764142 11 12 13 14 15 11 H 0.000000 12 C 2.128182 0.000000 13 H 2.438038 1.074848 0.000000 14 C 3.367649 1.371560 2.112081 0.000000 15 H 3.740262 2.135741 3.071915 1.070170 0.000000 16 H 4.251628 2.131686 2.443657 1.071625 1.827766 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 1.639953 -0.183629 0.231122 2 1 0 1.676448 -0.234909 1.302841 3 1 0 2.312106 -0.814539 -0.313865 4 6 0 0.916625 0.792281 -0.393172 5 1 0 0.938344 0.831673 -1.466031 6 6 0 0.025123 1.594494 0.261857 7 1 0 -0.027312 1.623143 1.332699 8 1 0 -0.610023 2.261757 -0.261951 9 6 0 -1.605935 0.210098 -0.251085 10 1 0 -1.463807 0.421279 -1.296145 11 1 0 -2.351350 0.782028 0.257796 12 6 0 -0.978891 -0.839686 0.382534 13 1 0 -1.193265 -1.021341 1.420003 14 6 0 0.001521 -1.577336 -0.230524 15 1 0 0.216032 -1.466208 -1.273069 16 1 0 0.512458 -2.360214 0.293331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5541618 4.0565272 2.5278262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8040896426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978057 -0.023618 0.015828 0.206390 Ang= -24.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724673. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582465165 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0008 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 -0.001620941 0.023449442 0.008426128 2 1 0.001441642 -0.001371836 0.000753312 3 1 0.001808570 -0.009088376 -0.000657909 4 6 0.000758368 -0.059878024 0.003787786 5 1 0.000240738 -0.001643032 0.001254787 6 6 0.000126306 0.025874302 0.008654536 7 1 0.000819730 -0.001935297 0.000114526 8 1 -0.007579830 -0.019145311 0.005211874 9 6 0.009418711 -0.020961328 -0.021505155 10 1 0.000103180 0.011009939 -0.002246838 11 1 -0.004130760 0.006878341 0.000989420 12 6 -0.007145330 0.050134394 0.010870819 13 1 -0.000531730 -0.000103447 0.000530285 14 6 0.005447356 -0.024967559 -0.020178349 15 1 0.000374918 0.011312921 0.001540012 16 1 0.000469072 0.010434871 0.002454765 ------------------------------------------------------------------- Cartesian Forces: Max 0.059878024 RMS 0.014923592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017363341 RMS 0.005478573 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.64D-02 DEPred=-4.92D-02 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 5.0454D-01 1.9985D+00 Trust test= 9.43D-01 RLast= 6.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.02243 0.02266 0.02477 0.02952 Eigenvalues --- 0.03420 0.03856 0.04035 0.04532 0.05053 Eigenvalues --- 0.05661 0.05724 0.06483 0.07138 0.07946 Eigenvalues --- 0.08139 0.08242 0.08373 0.09277 0.09372 Eigenvalues --- 0.11458 0.12254 0.15295 0.15859 0.15921 Eigenvalues --- 0.21234 0.32163 0.34775 0.35079 0.36259 Eigenvalues --- 0.36533 0.36551 0.36736 0.36751 0.36950 Eigenvalues --- 0.37081 0.41586 0.44258 0.47657 0.51850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.71714468D-02 EMin= 1.11068178D-02 Quartic linear search produced a step of 1.06087. Iteration 1 RMS(Cart)= 0.08644966 RMS(Int)= 0.01767193 Iteration 2 RMS(Cart)= 0.01412031 RMS(Int)= 0.00790342 Iteration 3 RMS(Cart)= 0.00036014 RMS(Int)= 0.00789936 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00789936 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00789936 Iteration 1 RMS(Cart)= 0.00056906 RMS(Int)= 0.00066857 Iteration 2 RMS(Cart)= 0.00029785 RMS(Int)= 0.00074716 Iteration 3 RMS(Cart)= 0.00015772 RMS(Int)= 0.00084112 Iteration 4 RMS(Cart)= 0.00008357 RMS(Int)= 0.00090106 Iteration 5 RMS(Cart)= 0.00004428 RMS(Int)= 0.00093507 Iteration 6 RMS(Cart)= 0.00002346 RMS(Int)= 0.00095365 Iteration 7 RMS(Cart)= 0.00001243 RMS(Int)= 0.00096363 Iteration 8 RMS(Cart)= 0.00000659 RMS(Int)= 0.00096897 Iteration 9 RMS(Cart)= 0.00000349 RMS(Int)= 0.00097180 Iteration 10 RMS(Cart)= 0.00000185 RMS(Int)= 0.00097331 Iteration 11 RMS(Cart)= 0.00000098 RMS(Int)= 0.00097411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02875 -0.00062 -0.00855 0.00634 -0.00221 2.02653 R2 2.02373 0.00084 -0.00062 0.00499 0.00437 2.02810 R3 2.58094 0.00672 -0.04056 0.07570 0.03741 2.61835 R4 4.15740 0.01736 0.00000 0.00000 0.00000 4.15740 R5 2.02919 0.00119 -0.00356 0.01020 0.00663 2.03583 R6 2.58235 0.00298 -0.04412 0.06222 0.01999 2.60235 R7 2.02675 -0.00005 -0.00288 0.00294 0.00006 2.02681 R8 2.00260 0.00294 -0.02516 0.03632 0.01302 2.01561 R9 4.15740 0.00429 0.00001 0.00000 0.00000 4.15741 R10 4.30976 0.00916 0.06364 0.09036 0.15009 4.45986 R11 4.30338 0.00441 0.03115 0.13645 0.16683 4.47021 R12 4.42856 0.00585 0.06694 0.11276 0.17149 4.60005 R13 2.03262 -0.00170 0.00333 -0.01165 -0.00797 2.02465 R14 2.01919 0.00051 -0.00754 0.02082 0.01359 2.03277 R15 2.60255 0.00159 -0.02264 0.02655 0.00183 2.60437 R16 2.03117 -0.00051 -0.00147 -0.00098 -0.00245 2.02872 R17 2.59187 0.00443 -0.03402 0.05286 0.01666 2.60853 R18 2.02233 0.00006 -0.00756 0.00876 0.00120 2.02353 R19 2.02508 0.00088 -0.00131 0.00601 0.00470 2.02978 A1 2.04716 -0.00097 0.00165 -0.01747 -0.01596 2.03120 A2 2.10418 -0.00065 -0.00886 0.00893 -0.00370 2.10048 A3 1.77679 -0.00834 -0.09398 -0.00155 -0.09616 1.68062 A4 2.11853 0.00015 -0.00623 -0.00441 -0.03917 2.07936 A5 1.55822 0.00695 0.06179 0.06234 0.12286 1.68108 A6 1.53312 0.00951 0.14998 0.01303 0.17237 1.70548 A7 2.06258 0.00054 0.00843 0.00149 0.01018 2.07275 A8 2.14823 -0.00365 -0.02475 -0.02259 -0.06947 2.07877 A9 2.06074 0.00179 0.00403 0.01997 0.02252 2.08326 A10 2.12489 0.00001 0.01137 -0.02462 -0.01853 2.10636 A11 2.12200 0.00270 0.00307 0.01522 0.01093 2.13293 A12 1.57330 0.00627 0.07541 0.04607 0.12963 1.70293 A13 2.03465 -0.00291 -0.01620 0.00491 -0.01133 2.02332 A14 1.78581 -0.00540 -0.06132 -0.01268 -0.07478 1.71103 A15 1.51106 -0.00435 -0.03795 -0.04527 -0.08280 1.42826 A16 1.50890 -0.00049 -0.01291 -0.03391 -0.04486 1.46404 A17 0.81182 -0.00170 -0.01448 -0.02718 -0.03946 0.77236 A18 1.57582 -0.00334 -0.02960 0.03181 0.00106 1.57688 A19 1.64020 0.00075 0.01731 0.02389 0.03914 1.67934 A20 1.60564 0.00906 0.10446 0.00821 0.11907 1.72472 A21 2.08185 0.00891 0.09413 0.01041 0.10973 2.19158 A22 2.03735 -0.00161 -0.01334 -0.01796 -0.03346 2.00389 A23 2.13708 0.00051 0.02690 -0.03472 -0.02103 2.11606 A24 2.10194 0.00026 -0.02054 0.04455 0.01830 2.12024 A25 2.07384 -0.00133 0.01814 -0.02813 -0.00586 2.06798 A26 2.12912 0.00042 -0.04284 0.03581 -0.03111 2.09801 A27 2.07500 0.00026 0.01915 -0.01041 0.01394 2.08894 A28 1.66880 0.00124 0.05715 0.01215 0.07356 1.74236 A29 1.56015 0.00009 -0.00870 0.06042 0.05068 1.61084 A30 1.57594 0.01084 0.09457 0.04860 0.13976 1.71571 A31 2.12102 -0.00057 0.00953 -0.02251 -0.02946 2.09155 A32 2.11206 -0.00006 -0.00874 0.01830 -0.00892 2.10313 A33 2.04487 -0.00070 -0.00535 -0.00906 -0.03047 2.01440 D1 3.09968 -0.00032 -0.02867 -0.04238 -0.07412 3.02556 D2 -0.20856 -0.00951 -0.19339 -0.04841 -0.23853 -0.44709 D3 0.13749 0.00953 0.11924 0.04577 0.15963 0.29712 D4 3.11243 0.00034 -0.04548 0.03974 -0.00479 3.10765 D5 -1.39557 -0.00443 -0.05045 -0.03559 -0.08223 -1.47780 D6 1.57938 -0.01361 -0.21516 -0.04163 -0.24664 1.33273 D7 1.12932 0.00106 0.00643 -0.00537 0.00911 1.13843 D8 -3.03108 0.00056 0.01735 -0.02085 -0.00502 -3.03610 D9 -0.98624 -0.00024 0.00977 -0.03034 -0.02354 -1.00977 D10 -3.09846 0.00087 0.01652 -0.00914 0.00469 -3.09377 D11 -0.97568 0.00036 0.02744 -0.02462 -0.00944 -0.98512 D12 1.06917 -0.00044 0.01986 -0.03411 -0.02796 1.04121 D13 -0.97889 0.00030 -0.01719 -0.01728 -0.00961 -0.98851 D14 1.14389 -0.00021 -0.00627 -0.03275 -0.02374 1.12015 D15 -3.09445 -0.00101 -0.01385 -0.04225 -0.04226 -3.13671 D16 0.19763 0.01237 0.19750 0.06773 0.26175 0.45938 D17 -3.00776 0.00841 0.12980 -0.01875 0.10016 -2.90760 D18 -1.62837 0.01477 0.22124 0.05734 0.27168 -1.35670 D19 -3.11044 0.00308 0.03298 0.06005 0.09516 -3.01529 D20 -0.03265 -0.00088 -0.03473 -0.02644 -0.06643 -0.09908 D21 1.34674 0.00548 0.05671 0.04965 0.10508 1.45182 D22 1.05925 0.00816 0.10968 0.09213 0.20704 1.26629 D23 1.87266 0.00659 0.09665 0.06700 0.17156 2.04422 D24 -2.14300 0.00448 0.04530 0.00883 0.05233 -2.09067 D25 -1.32959 0.00292 0.03228 -0.01630 0.01685 -1.31274 D26 -1.11888 0.00197 0.04178 0.00172 0.03328 -1.08560 D27 3.12534 0.00382 0.05658 0.01621 0.06488 -3.09297 D28 1.01880 0.00259 0.07028 -0.03138 0.02005 1.03885 D29 3.02411 0.00110 0.01653 0.01696 0.03381 3.05792 D30 0.98515 0.00295 0.03133 0.03145 0.06540 1.05055 D31 -1.12139 0.00171 0.04503 -0.01615 0.02057 -1.10082 D32 1.58493 0.00074 0.00289 0.01661 0.01886 1.60379 D33 -1.44569 0.00761 0.12058 0.04615 0.16177 -1.28392 D34 1.58119 -0.00132 -0.02264 0.03180 0.00907 1.59026 D35 -1.44943 0.00555 0.09505 0.06134 0.15198 -1.29745 D36 -3.09934 0.00257 0.03250 0.05773 0.09222 -3.00712 D37 0.15322 0.00944 0.15020 0.08727 0.23514 0.38836 D38 -0.08699 -0.00554 -0.07970 -0.02028 -0.10547 -0.19246 D39 -3.11762 0.00133 0.03800 0.00926 0.03744 -3.08017 D40 1.45311 -0.01242 -0.17519 -0.01061 -0.18464 1.26847 D41 -0.16547 -0.01322 -0.20074 -0.08656 -0.28360 -0.44907 D42 3.08909 0.00105 -0.03019 0.05641 0.02581 3.11491 D43 -1.57744 -0.00545 -0.05742 0.02004 -0.03875 -1.61619 D44 3.08717 -0.00625 -0.08297 -0.05591 -0.13771 2.94945 D45 0.05854 0.00803 0.08758 0.08706 0.17170 0.23024 Item Value Threshold Converged? Maximum Force 0.015741 0.000450 NO RMS Force 0.005201 0.000300 NO Maximum Displacement 0.557845 0.001800 NO RMS Displacement 0.094883 0.001200 NO Predicted change in Energy=-2.511667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477922 -2.725721 -0.049048 2 1 0 1.496433 -2.749705 -1.121016 3 1 0 2.427698 -2.794550 0.445927 4 6 0 0.330636 -3.085421 0.639544 5 1 0 0.371737 -3.156870 1.713699 6 6 0 -0.891416 -2.958565 0.017523 7 1 0 -0.968614 -3.001599 -1.051370 8 1 0 -1.811297 -3.016864 0.554263 9 6 0 -1.112752 -0.782585 0.254457 10 1 0 -1.109384 -0.891710 1.320281 11 1 0 -2.090315 -0.715868 -0.189438 12 6 0 0.015846 -0.380026 -0.426410 13 1 0 -0.068325 -0.163987 -1.474625 14 6 0 1.264040 -0.544292 0.139684 15 1 0 1.364928 -0.583339 1.205010 16 1 0 2.148366 -0.254744 -0.396828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072396 0.000000 3 H 1.073225 1.823341 0.000000 4 C 1.385572 2.138074 2.125974 0.000000 5 H 2.125279 3.076740 2.442437 1.077313 0.000000 6 C 2.381683 2.653624 3.350664 1.377103 2.124121 7 H 2.658251 2.478862 3.717486 2.134072 3.076728 8 H 3.356741 3.717393 4.246203 2.144726 2.475789 9 C 3.252612 3.545326 4.076696 2.744943 3.157581 10 H 3.454390 4.025216 4.110504 2.710983 2.734858 11 H 4.097748 4.227186 5.013686 3.487549 3.955012 12 C 2.789687 2.879235 3.522489 2.924810 3.523860 13 H 3.314458 3.042934 4.103475 3.628175 4.395044 14 C 2.199999 2.550925 2.551772 2.752896 3.177938 15 H 2.485001 3.181325 2.568101 2.765850 2.805041 16 H 2.583829 2.678487 2.690516 3.520077 4.004132 6 7 8 9 10 6 C 0.000000 7 H 1.072541 0.000000 8 H 1.066616 1.813396 0.000000 9 C 2.200004 2.578757 2.360054 0.000000 10 H 2.452872 3.177448 2.365533 1.071401 0.000000 11 H 2.551448 2.688068 2.434240 1.075697 1.808977 12 C 2.769308 2.869213 3.354562 1.378175 2.139835 13 H 3.273172 3.006943 3.910658 2.112633 3.069998 14 C 3.238770 3.527281 3.967768 2.391463 2.673509 15 H 3.484668 4.047796 4.053877 2.661230 2.496117 16 H 4.089329 4.205853 4.920652 3.367147 3.737262 11 12 13 14 15 11 H 0.000000 12 C 2.145894 0.000000 13 H 2.458602 1.073552 0.000000 14 C 3.374827 1.380375 2.127399 0.000000 15 H 3.728371 2.126708 3.067656 1.070804 0.000000 16 H 4.268731 2.136402 2.466496 1.074112 1.813184 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 1.146338 -1.136306 0.258171 2 1 0 1.020517 -1.201354 1.321172 3 1 0 1.435502 -2.039678 -0.243939 4 6 0 1.412325 0.083909 -0.341941 5 1 0 1.641204 0.104969 -1.394449 6 6 0 1.004963 1.241039 0.283775 7 1 0 0.882907 1.273531 1.348852 8 1 0 0.991256 2.183130 -0.216169 9 6 0 -1.122464 1.134554 -0.266436 10 1 0 -0.863987 1.198279 -1.304235 11 1 0 -1.406749 2.068080 0.186151 12 6 0 -1.432207 -0.073474 0.320161 13 1 0 -1.805530 -0.073139 1.326711 14 6 0 -0.992065 -1.253259 -0.245363 15 1 0 -0.786549 -1.296621 -1.295365 16 1 0 -1.209912 -2.195967 0.221070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6072015 3.7149650 2.3842936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9913572863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.944753 -0.009371 0.025004 0.326695 Ang= -38.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.609197929 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0019 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 0.001612571 0.014711131 0.011603674 2 1 0.000334756 -0.001272159 0.000168662 3 1 0.002280268 -0.001847972 -0.002789764 4 6 -0.003565590 -0.000662377 -0.010917738 5 1 -0.000135178 -0.001862468 -0.002125449 6 6 -0.002385480 0.018882701 0.009275096 7 1 0.000373122 0.000234567 0.000322937 8 1 -0.003459224 -0.016215984 0.002100452 9 6 -0.000406811 -0.011906993 -0.010731188 10 1 0.001322697 0.005288734 0.000752492 11 1 0.001622424 0.003917490 -0.000119339 12 6 -0.006642985 0.002607676 0.008349506 13 1 0.001060238 0.000580329 -0.000803072 14 6 0.007930073 -0.017139792 -0.006880468 15 1 0.000169240 0.002927373 0.001129816 16 1 -0.000110122 0.001757745 0.000664385 ------------------------------------------------------------------- Cartesian Forces: Max 0.018882701 RMS 0.006591707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232623 RMS 0.002328895 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.67D-02 DEPred=-2.51D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-01 DXNew= 8.4853D-01 2.9266D+00 Trust test= 1.06D+00 RLast= 9.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01068 0.02183 0.02286 0.02458 0.02671 Eigenvalues --- 0.03438 0.03911 0.04006 0.04777 0.05110 Eigenvalues --- 0.05812 0.06225 0.06551 0.06890 0.07920 Eigenvalues --- 0.08033 0.08108 0.08326 0.08956 0.09087 Eigenvalues --- 0.11532 0.12870 0.14329 0.15307 0.15438 Eigenvalues --- 0.20570 0.32557 0.34878 0.35074 0.36258 Eigenvalues --- 0.36534 0.36576 0.36737 0.36752 0.36951 Eigenvalues --- 0.37080 0.42830 0.44551 0.47696 0.51823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.83446146D-03 EMin= 1.06758600D-02 Quartic linear search produced a step of 0.17130. Iteration 1 RMS(Cart)= 0.02941934 RMS(Int)= 0.00141631 Iteration 2 RMS(Cart)= 0.00065553 RMS(Int)= 0.00125648 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00125648 Iteration 1 RMS(Cart)= 0.00006634 RMS(Int)= 0.00007713 Iteration 2 RMS(Cart)= 0.00003481 RMS(Int)= 0.00008622 Iteration 3 RMS(Cart)= 0.00001825 RMS(Int)= 0.00009694 Iteration 4 RMS(Cart)= 0.00000957 RMS(Int)= 0.00010370 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00010749 Iteration 6 RMS(Cart)= 0.00000263 RMS(Int)= 0.00010954 Iteration 7 RMS(Cart)= 0.00000138 RMS(Int)= 0.00011063 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00011120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02653 -0.00013 -0.00038 -0.00029 -0.00067 2.02587 R2 2.02810 0.00085 0.00075 0.00239 0.00314 2.03124 R3 2.61835 0.00127 0.00641 0.00072 0.00754 2.62589 R4 4.15740 -0.01123 0.00000 0.00000 0.00000 4.15740 R5 2.03583 -0.00200 0.00114 -0.00677 -0.00564 2.03019 R6 2.60235 -0.00127 0.00342 -0.00520 -0.00187 2.60048 R7 2.02681 -0.00036 0.00001 -0.00113 -0.00112 2.02568 R8 2.01561 0.00122 0.00223 -0.00068 0.00226 2.01788 R9 4.15741 -0.00847 0.00000 0.00000 0.00000 4.15740 R10 4.45986 0.00188 0.02571 0.09759 0.12219 4.58205 R11 4.47021 0.00324 0.02858 0.11094 0.14059 4.61080 R12 4.60005 0.00255 0.02938 0.13318 0.16127 4.76132 R13 2.02465 0.00059 -0.00136 0.00416 0.00211 2.02676 R14 2.03277 -0.00144 0.00233 -0.00235 -0.00014 2.03264 R15 2.60437 -0.00080 0.00031 -0.00212 -0.00221 2.60216 R16 2.02872 0.00082 -0.00042 0.00275 0.00233 2.03105 R17 2.60853 0.00528 0.00285 0.01267 0.01558 2.62411 R18 2.02353 0.00103 0.00021 0.00319 0.00340 2.02692 R19 2.02978 0.00005 0.00081 -0.00013 0.00067 2.03045 A1 2.03120 -0.00120 -0.00273 -0.01597 -0.01888 2.01231 A2 2.10048 -0.00260 -0.00063 -0.02038 -0.02154 2.07894 A3 1.68062 -0.00051 -0.01647 -0.00049 -0.01679 1.66383 A4 2.07936 0.00296 -0.00671 0.02882 0.01711 2.09648 A5 1.68108 0.00159 0.02104 0.02212 0.04289 1.72398 A6 1.70548 0.00099 0.02953 -0.00261 0.02688 1.73236 A7 2.07275 -0.00205 0.00174 -0.01635 -0.01416 2.05859 A8 2.07877 0.00503 -0.01190 0.04843 0.03373 2.11249 A9 2.08326 -0.00262 0.00386 -0.02044 -0.01657 2.06669 A10 2.10636 -0.00123 -0.00317 -0.00988 -0.01392 2.09245 A11 2.13293 0.00031 0.00187 0.00147 0.00028 2.13321 A12 1.70293 -0.00033 0.02220 0.00110 0.02339 1.72632 A13 2.02332 0.00040 -0.00194 0.00022 -0.00192 2.02140 A14 1.71103 -0.00184 -0.01281 -0.01386 -0.02659 1.68444 A15 1.42826 -0.00439 -0.01418 -0.03351 -0.04807 1.38019 A16 1.46404 -0.00526 -0.00768 -0.05498 -0.06169 1.40235 A17 0.77236 -0.00073 -0.00676 -0.02208 -0.02801 0.74435 A18 1.57688 0.00121 0.00018 0.01852 0.01850 1.59538 A19 1.67934 0.00062 0.00671 0.00976 0.01631 1.69566 A20 1.72472 0.00047 0.02040 -0.00239 0.01842 1.74313 A21 2.19158 0.00081 0.01880 -0.01085 0.00746 2.19904 A22 2.00389 -0.00016 -0.00573 -0.00146 -0.00834 1.99555 A23 2.11606 -0.00202 -0.00360 -0.01185 -0.01737 2.09868 A24 2.12024 0.00143 0.00314 0.00532 0.00710 2.12734 A25 2.06798 0.00022 -0.00100 -0.00673 -0.00727 2.06071 A26 2.09801 0.00183 -0.00533 0.03132 0.02290 2.12091 A27 2.08894 -0.00207 0.00239 -0.02459 -0.02144 2.06750 A28 1.74236 -0.00077 0.01260 -0.00187 0.01079 1.75315 A29 1.61084 0.00186 0.00868 0.01662 0.02534 1.63618 A30 1.71571 0.00135 0.02394 0.00843 0.03242 1.74813 A31 2.09155 -0.00177 -0.00505 -0.00594 -0.01361 2.07794 A32 2.10313 0.00120 -0.00153 -0.00003 -0.00484 2.09829 A33 2.01440 -0.00043 -0.00522 -0.00330 -0.01192 2.00248 D1 3.02556 -0.00138 -0.01270 -0.04118 -0.05396 2.97160 D2 -0.44709 -0.00071 -0.04086 -0.00663 -0.04711 -0.49420 D3 0.29712 0.00115 0.02734 -0.01706 0.00952 0.30664 D4 3.10765 0.00183 -0.00082 0.01748 0.01638 3.12403 D5 -1.47780 -0.00205 -0.01409 -0.04876 -0.06316 -1.54095 D6 1.33273 -0.00138 -0.04225 -0.01421 -0.05630 1.27644 D7 1.13843 0.00140 0.00156 0.01961 0.02204 1.16047 D8 -3.03610 -0.00011 -0.00086 0.01699 0.01589 -3.02021 D9 -1.00977 -0.00005 -0.00403 0.01764 0.01341 -0.99636 D10 -3.09377 0.00037 0.00080 0.00722 0.00712 -3.08665 D11 -0.98512 -0.00114 -0.00162 0.00460 0.00097 -0.98415 D12 1.04121 -0.00108 -0.00479 0.00525 -0.00151 1.03970 D13 -0.98851 0.00398 -0.00165 0.04131 0.04262 -0.94589 D14 1.12015 0.00248 -0.00407 0.03869 0.03647 1.15662 D15 -3.13671 0.00253 -0.00724 0.03934 0.03399 -3.10272 D16 0.45938 -0.00014 0.04484 -0.00492 0.03911 0.49850 D17 -2.90760 -0.00291 0.01716 -0.04919 -0.03305 -2.94065 D18 -1.35670 0.00263 0.04654 0.01378 0.06001 -1.29668 D19 -3.01529 0.00066 0.01630 0.03072 0.04652 -2.96876 D20 -0.09908 -0.00211 -0.01138 -0.01354 -0.02564 -0.12472 D21 1.45182 0.00343 0.01800 0.04943 0.06742 1.51924 D22 1.26629 0.00269 0.03546 0.04781 0.08274 1.34903 D23 2.04422 0.00249 0.02939 0.03100 0.06161 2.10583 D24 -2.09067 -0.00016 0.00896 0.00428 0.01184 -2.07883 D25 -1.31274 -0.00036 0.00289 -0.01253 -0.00929 -1.32203 D26 -1.08560 -0.00144 0.00570 -0.03125 -0.02785 -1.11345 D27 -3.09297 -0.00146 0.01111 -0.03262 -0.02312 -3.11609 D28 1.03885 -0.00322 0.00343 -0.04010 -0.03966 0.99919 D29 3.05792 0.00038 0.00579 -0.01781 -0.01237 3.04555 D30 1.05055 0.00035 0.01120 -0.01918 -0.00764 1.04291 D31 -1.10082 -0.00140 0.00352 -0.02666 -0.02418 -1.12499 D32 1.60379 -0.00025 0.00323 0.00134 0.00518 1.60897 D33 -1.28392 0.00016 0.02771 0.00507 0.03309 -1.25083 D34 1.59026 0.00106 0.00155 0.02011 0.02161 1.61187 D35 -1.29745 0.00148 0.02603 0.02384 0.04953 -1.24793 D36 -3.00712 0.00104 0.01580 0.01929 0.03444 -2.97268 D37 0.38836 0.00146 0.04028 0.02302 0.06236 0.45071 D38 -0.19246 -0.00175 -0.01807 -0.01047 -0.02945 -0.22192 D39 -3.08017 -0.00134 0.00641 -0.00674 -0.00154 -3.08171 D40 1.26847 -0.00039 -0.03163 -0.00358 -0.03573 1.23274 D41 -0.44907 -0.00166 -0.04858 -0.02054 -0.06841 -0.51748 D42 3.11491 0.00115 0.00442 0.00538 0.00912 3.12402 D43 -1.61619 -0.00031 -0.00664 -0.00253 -0.00981 -1.62600 D44 2.94945 -0.00158 -0.02359 -0.01949 -0.04249 2.90697 D45 0.23024 0.00123 0.02941 0.00643 0.03504 0.26528 Item Value Threshold Converged? Maximum Force 0.005521 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.147386 0.001800 NO RMS Displacement 0.029291 0.001200 NO Predicted change in Energy=-2.756628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488753 -2.722204 -0.030205 2 1 0 1.513103 -2.741919 -1.101791 3 1 0 2.442798 -2.830441 0.452972 4 6 0 0.326640 -3.107724 0.626866 5 1 0 0.369433 -3.234863 1.692787 6 6 0 -0.906320 -2.958533 0.034212 7 1 0 -0.992899 -2.989555 -1.033781 8 1 0 -1.817574 -3.076217 0.578265 9 6 0 -1.121172 -0.778618 0.238709 10 1 0 -1.126973 -0.852956 1.308631 11 1 0 -2.097545 -0.698007 -0.205324 12 6 0 0.014596 -0.366403 -0.421786 13 1 0 -0.060997 -0.151800 -1.472213 14 6 0 1.277557 -0.538182 0.129290 15 1 0 1.385096 -0.535125 1.196484 16 1 0 2.151006 -0.223300 -0.411465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072043 0.000000 3 H 1.074885 1.813686 0.000000 4 C 1.389560 2.128324 2.141320 0.000000 5 H 2.117640 3.059516 2.449396 1.074329 0.000000 6 C 2.407567 2.681610 3.377627 1.376113 2.110634 7 H 2.690211 2.519125 3.746967 2.124357 3.057826 8 H 3.380438 3.745364 4.269295 2.144996 2.459742 9 C 3.265204 3.548365 4.117981 2.769759 3.220154 10 H 3.482613 4.043304 4.169636 2.767990 2.839065 11 H 4.121841 4.244762 5.059184 3.517947 4.015526 12 C 2.806470 2.889811 3.568312 2.951590 3.581256 13 H 3.329879 3.053477 4.141310 3.646078 4.439344 14 C 2.199999 2.535251 2.591719 2.784668 3.246737 15 H 2.509746 3.188791 2.634392 2.839553 2.926854 16 H 2.613132 2.688292 2.762169 3.567401 4.083062 6 7 8 9 10 6 C 0.000000 7 H 1.071946 0.000000 8 H 1.067814 1.812814 0.000000 9 C 2.200003 2.554198 2.424714 0.000000 10 H 2.471090 3.173314 2.439929 1.072517 0.000000 11 H 2.566393 2.675402 2.519580 1.075624 1.805015 12 C 2.788398 2.875850 3.420533 1.377006 2.129379 13 H 3.295701 3.018860 3.980231 2.108110 3.059578 14 C 3.261359 3.537928 4.027783 2.413231 2.696607 15 H 3.531907 4.080829 4.134784 2.694067 2.534577 16 H 4.126424 4.233625 4.986816 3.382049 3.755043 11 12 13 14 15 11 H 0.000000 12 C 2.148943 0.000000 13 H 2.459853 1.074787 0.000000 14 C 3.395412 1.388619 2.122694 0.000000 15 H 3.757709 2.127329 3.059422 1.072602 0.000000 16 H 4.279957 2.141222 2.454233 1.074468 1.808135 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 1.112512 -1.179722 0.246976 2 1 0 0.975317 -1.245987 1.308138 3 1 0 1.415518 -2.091558 -0.234811 4 6 0 1.436145 0.048064 -0.317541 5 1 0 1.725222 0.066059 -1.352091 6 6 0 1.040165 1.226625 0.272273 7 1 0 0.900064 1.271880 1.334060 8 1 0 1.117286 2.167300 -0.227135 9 6 0 -1.094079 1.173272 -0.258925 10 1 0 -0.862519 1.232941 -1.304445 11 1 0 -1.367098 2.112351 0.188913 12 6 0 -1.447837 -0.031910 0.305466 13 1 0 -1.824624 -0.027776 1.312035 14 6 0 -1.031985 -1.239090 -0.240471 15 1 0 -0.861851 -1.301627 -1.297646 16 1 0 -1.306843 -2.167018 0.226307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5659593 3.6740244 2.3401655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9459851658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.000300 0.002134 0.014170 Ang= 1.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612592262 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0021 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 -0.003146294 0.013335181 0.003390436 2 1 0.000841990 0.000069029 -0.001084012 3 1 -0.000537573 -0.000294679 -0.000547069 4 6 -0.000267174 0.002977464 -0.002286488 5 1 0.000050538 -0.001008272 0.001079364 6 6 0.001360742 0.015653962 0.002145076 7 1 -0.000857342 0.001110865 -0.000568605 8 1 -0.001858323 -0.012223611 0.002007788 9 6 0.001448358 -0.008684309 -0.002171118 10 1 0.000872341 0.002267500 0.000372421 11 1 0.002308816 0.002833832 -0.001539983 12 6 -0.000913582 -0.001880470 0.001030098 13 1 0.000469520 0.000394915 -0.000722476 14 6 0.000244472 -0.014448906 -0.001067653 15 1 0.000454734 0.000079925 0.000490121 16 1 -0.000471223 -0.000182425 -0.000527899 ------------------------------------------------------------------- Cartesian Forces: Max 0.015653962 RMS 0.004449059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015322056 RMS 0.002073764 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.39D-03 DEPred=-2.76D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.4270D+00 1.1417D+00 Trust test= 1.23D+00 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01043 0.01405 0.02263 0.02336 0.02449 Eigenvalues --- 0.03415 0.03852 0.04042 0.04960 0.05386 Eigenvalues --- 0.05791 0.06254 0.06591 0.06999 0.07905 Eigenvalues --- 0.07955 0.08067 0.08345 0.08899 0.09290 Eigenvalues --- 0.12307 0.13441 0.14509 0.15288 0.15356 Eigenvalues --- 0.20537 0.32706 0.34750 0.35001 0.36275 Eigenvalues --- 0.36522 0.36698 0.36736 0.36876 0.36950 Eigenvalues --- 0.37195 0.43042 0.44705 0.47680 0.52727 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.63208261D-03 EMin= 1.04333961D-02 Quartic linear search produced a step of 0.59682. Iteration 1 RMS(Cart)= 0.02605919 RMS(Int)= 0.00197557 Iteration 2 RMS(Cart)= 0.00141928 RMS(Int)= 0.00080718 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00080717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080717 Iteration 1 RMS(Cart)= 0.00005444 RMS(Int)= 0.00003683 Iteration 2 RMS(Cart)= 0.00001680 RMS(Int)= 0.00004103 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00004586 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00004885 Iteration 5 RMS(Cart)= 0.00000225 RMS(Int)= 0.00005050 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00005137 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00005183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02587 0.00110 -0.00040 0.00462 0.00422 2.03009 R2 2.03124 -0.00069 0.00187 -0.00352 -0.00165 2.02959 R3 2.62589 -0.00201 0.00450 -0.00835 -0.00371 2.62218 R4 4.15740 -0.01532 0.00000 0.00000 0.00000 4.15740 R5 2.03019 0.00119 -0.00336 0.00672 0.00335 2.03354 R6 2.60048 -0.00166 -0.00112 -0.00585 -0.00737 2.59311 R7 2.02568 0.00060 -0.00067 0.00278 0.00211 2.02780 R8 2.01788 0.00119 0.00135 0.00109 0.00289 2.02077 R9 4.15740 -0.00851 0.00000 0.00000 -0.00001 4.15739 R10 4.58205 0.00075 0.07293 0.08922 0.16107 4.74311 R11 4.61080 0.00143 0.08391 0.08545 0.17111 4.78191 R12 4.76132 0.00210 0.09625 0.12248 0.21889 4.98020 R13 2.02676 0.00053 0.00126 0.00238 0.00244 2.02920 R14 2.03264 -0.00137 -0.00008 -0.00223 -0.00290 2.02974 R15 2.60216 -0.00182 -0.00132 -0.00508 -0.00656 2.59561 R16 2.03105 0.00075 0.00139 0.00248 0.00387 2.03492 R17 2.62411 -0.00120 0.00930 -0.00697 0.00273 2.62684 R18 2.02692 0.00053 0.00203 0.00130 0.00333 2.03025 R19 2.03045 -0.00017 0.00040 -0.00071 -0.00031 2.03014 A1 2.01231 -0.00025 -0.01127 -0.00138 -0.01267 1.99965 A2 2.07894 0.00010 -0.01286 0.01395 0.00133 2.08027 A3 1.66383 -0.00059 -0.01002 -0.00449 -0.01432 1.64951 A4 2.09648 -0.00008 0.01021 -0.01117 -0.00249 2.09399 A5 1.72398 -0.00004 0.02560 0.00335 0.02893 1.75291 A6 1.73236 0.00107 0.01604 -0.00149 0.01356 1.74592 A7 2.05859 0.00010 -0.00845 0.00736 -0.00106 2.05753 A8 2.11249 0.00064 0.02013 -0.00626 0.01331 2.12580 A9 2.06669 -0.00041 -0.00989 0.00522 -0.00467 2.06202 A10 2.09245 0.00079 -0.00830 0.01229 0.00349 2.09594 A11 2.13321 -0.00169 0.00017 -0.01882 -0.02184 2.11137 A12 1.72632 -0.00117 0.01396 0.00178 0.01548 1.74179 A13 2.02140 0.00040 -0.00115 -0.00283 -0.00437 2.01702 A14 1.68444 -0.00142 -0.01587 -0.01867 -0.03491 1.64953 A15 1.38019 -0.00373 -0.02869 -0.03368 -0.06389 1.31630 A16 1.40235 -0.00503 -0.03682 -0.05139 -0.08677 1.31557 A17 0.74435 -0.00036 -0.01672 -0.01603 -0.03167 0.71268 A18 1.59538 0.00095 0.01104 0.00592 0.01592 1.61130 A19 1.69566 0.00049 0.00974 0.00739 0.01787 1.71353 A20 1.74313 -0.00035 0.01099 -0.00066 0.01006 1.75319 A21 2.19904 -0.00010 0.00445 -0.00947 -0.00708 2.19196 A22 1.99555 0.00040 -0.00498 0.00630 -0.00005 1.99551 A23 2.09868 -0.00021 -0.01037 0.00668 -0.00368 2.09501 A24 2.12734 -0.00056 0.00424 -0.01707 -0.01326 2.11408 A25 2.06071 0.00081 -0.00434 0.00663 0.00217 2.06288 A26 2.12091 -0.00042 0.01367 -0.00590 0.00765 2.12856 A27 2.06750 -0.00032 -0.01280 0.00012 -0.01268 2.05482 A28 1.75315 0.00009 0.00644 -0.00394 0.00246 1.75561 A29 1.63618 0.00027 0.01512 -0.00026 0.01465 1.65083 A30 1.74813 -0.00037 0.01935 -0.00462 0.01507 1.76320 A31 2.07794 0.00018 -0.00812 0.01179 0.00338 2.08132 A32 2.09829 -0.00026 -0.00289 -0.01064 -0.01434 2.08396 A33 2.00248 0.00009 -0.00711 0.00359 -0.00445 1.99803 D1 2.97160 -0.00077 -0.03221 -0.01457 -0.04653 2.92507 D2 -0.49420 0.00028 -0.02811 0.00835 -0.01989 -0.51409 D3 0.30664 -0.00018 0.00568 -0.01754 -0.01187 0.29477 D4 3.12403 0.00087 0.00978 0.00539 0.01476 3.13879 D5 -1.54095 -0.00080 -0.03769 -0.01687 -0.05488 -1.59583 D6 1.27644 0.00025 -0.03360 0.00606 -0.02824 1.24819 D7 1.16047 0.00018 0.01315 -0.00256 0.01044 1.17091 D8 -3.02021 0.00045 0.00948 0.00884 0.01822 -3.00200 D9 -0.99636 0.00055 0.00800 0.01174 0.01979 -0.97657 D10 -3.08665 -0.00022 0.00425 -0.00436 -0.00072 -3.08737 D11 -0.98415 0.00005 0.00058 0.00704 0.00706 -0.97710 D12 1.03970 0.00015 -0.00090 0.00994 0.00863 1.04833 D13 -0.94589 0.00000 0.02544 -0.01557 0.00990 -0.93598 D14 1.15662 0.00027 0.02177 -0.00417 0.01768 1.17429 D15 -3.10272 0.00037 0.02029 -0.00127 0.01925 -3.08347 D16 0.49850 -0.00130 0.02334 -0.01679 0.00641 0.50491 D17 -2.94065 -0.00318 -0.01972 -0.05476 -0.07380 -3.01445 D18 -1.29668 0.00089 0.03582 0.00072 0.03729 -1.25939 D19 -2.96876 -0.00014 0.02777 0.00661 0.03378 -2.93499 D20 -0.12472 -0.00203 -0.01530 -0.03136 -0.04644 -0.17116 D21 1.51924 0.00204 0.04024 0.02412 0.06465 1.58390 D22 1.34903 0.00123 0.04938 0.04081 0.08725 1.43628 D23 2.10583 0.00153 0.03677 0.03111 0.06804 2.17387 D24 -2.07883 -0.00051 0.00707 0.00685 0.01190 -2.06693 D25 -1.32203 -0.00021 -0.00555 -0.00285 -0.00731 -1.32934 D26 -1.11345 -0.00007 -0.01662 -0.00901 -0.02719 -1.14065 D27 -3.11609 -0.00067 -0.01380 -0.01690 -0.03150 3.13559 D28 0.99919 -0.00012 -0.02367 -0.00097 -0.02586 0.97333 D29 3.04555 -0.00027 -0.00738 -0.01743 -0.02531 3.02025 D30 1.04291 -0.00086 -0.00456 -0.02531 -0.02962 1.01330 D31 -1.12499 -0.00032 -0.01443 -0.00939 -0.02397 -1.14896 D32 1.60897 -0.00029 0.00309 0.00051 0.00454 1.61351 D33 -1.25083 -0.00054 0.01975 -0.00300 0.01803 -1.23279 D34 1.61187 0.00036 0.01290 0.00675 0.01883 1.63070 D35 -1.24793 0.00010 0.02956 0.00324 0.03232 -1.21561 D36 -2.97268 0.00057 0.02056 0.00880 0.02861 -2.94406 D37 0.45071 0.00032 0.03722 0.00529 0.04210 0.49282 D38 -0.22192 -0.00045 -0.01758 -0.00220 -0.01954 -0.24145 D39 -3.08171 -0.00071 -0.00092 -0.00571 -0.00605 -3.08776 D40 1.23274 0.00070 -0.02133 0.00981 -0.01200 1.22074 D41 -0.51748 0.00028 -0.04083 0.00907 -0.03182 -0.54929 D42 3.12402 0.00022 0.00544 -0.00261 0.00238 3.12641 D43 -1.62600 0.00027 -0.00585 0.00528 -0.00087 -1.62687 D44 2.90697 -0.00016 -0.02536 0.00454 -0.02068 2.88629 D45 0.26528 -0.00022 0.02092 -0.00714 0.01352 0.27880 Item Value Threshold Converged? Maximum Force 0.003299 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.153248 0.001800 NO RMS Displacement 0.026478 0.001200 NO Predicted change in Energy=-1.299912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487083 -2.718575 -0.021427 2 1 0 1.519330 -2.727262 -1.095185 3 1 0 2.439613 -2.856767 0.455115 4 6 0 0.324802 -3.116068 0.623967 5 1 0 0.373842 -3.295679 1.683841 6 6 0 -0.911713 -2.954314 0.051397 7 1 0 -1.015421 -2.963794 -1.016602 8 1 0 -1.804668 -3.157313 0.603590 9 6 0 -1.122623 -0.771450 0.226355 10 1 0 -1.144047 -0.815679 1.299037 11 1 0 -2.089123 -0.674112 -0.231986 12 6 0 0.015580 -0.358408 -0.422097 13 1 0 -0.047687 -0.146871 -1.476053 14 6 0 1.280218 -0.533409 0.127761 15 1 0 1.396389 -0.508834 1.195543 16 1 0 2.143925 -0.207311 -0.421602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074278 0.000000 3 H 1.074012 1.807519 0.000000 4 C 1.387599 2.129214 2.137329 0.000000 5 H 2.116670 3.059122 2.443322 1.076103 0.000000 6 C 2.411452 2.697438 3.376965 1.372213 2.105720 7 H 2.704262 2.546976 3.756949 2.123876 3.054929 8 H 3.379166 3.757624 4.257499 2.129966 2.435568 9 C 3.265464 3.542821 4.134054 2.783948 3.276493 10 H 3.505351 4.059560 4.209616 2.811588 2.932996 11 H 4.124732 4.240456 5.074006 3.538761 4.075439 12 C 2.810026 2.885442 3.589879 2.965561 3.631926 13 H 3.329432 3.042864 4.154469 3.655812 4.480805 14 C 2.200001 2.523047 2.617127 2.798065 3.297429 15 H 2.524321 3.191234 2.673825 2.876224 3.008412 16 H 2.626410 2.682161 2.806365 3.586543 4.135711 6 7 8 9 10 6 C 0.000000 7 H 1.073064 0.000000 8 H 1.069343 1.812562 0.000000 9 C 2.199998 2.522460 2.509947 0.000000 10 H 2.486834 3.161190 2.530477 1.073807 0.000000 11 H 2.581844 2.647848 2.635410 1.074092 1.804783 12 C 2.796926 2.864338 3.492736 1.373535 2.125119 13 H 3.310798 3.013745 4.058899 2.108027 3.057848 14 C 3.266676 3.533595 4.077721 2.416615 2.707143 15 H 3.552010 4.091117 4.196619 2.711773 2.560992 16 H 4.136022 4.234819 5.034374 3.377638 3.760515 11 12 13 14 15 11 H 0.000000 12 C 2.136723 0.000000 13 H 2.448090 1.076836 0.000000 14 C 3.391411 1.390063 2.117773 0.000000 15 H 3.770139 2.132140 3.058398 1.074364 0.000000 16 H 4.262928 2.133702 2.432834 1.074305 1.806900 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 1.084227 -1.202858 0.246265 2 1 0 0.928597 -1.274837 1.306770 3 1 0 1.398261 -2.116929 -0.222093 4 6 0 1.448375 0.018282 -0.302958 5 1 0 1.795558 0.028615 -1.321465 6 6 0 1.065222 1.208465 0.262397 7 1 0 0.896432 1.271900 1.320202 8 1 0 1.253278 2.138090 -0.231493 9 6 0 -1.073358 1.196756 -0.253674 10 1 0 -0.864768 1.263465 -1.304913 11 1 0 -1.345968 2.129669 0.203523 12 6 0 -1.455875 -0.002195 0.296595 13 1 0 -1.835027 -0.001498 1.304474 14 6 0 -1.060195 -1.219807 -0.244824 15 1 0 -0.904897 -1.297212 -1.305083 16 1 0 -1.371846 -2.133114 0.227273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5711834 3.6461288 2.3222694 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6108737980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000087 0.002207 0.010617 Ang= 1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724452. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614273871 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0021 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 -0.001698124 0.013378025 -0.001998991 2 1 -0.000003078 0.000469123 0.000443874 3 1 0.000026002 0.001034925 0.000721991 4 6 0.002971967 0.002668322 0.002723467 5 1 0.000129778 0.000082050 0.000094243 6 6 -0.002563033 0.012059308 -0.002074162 7 1 -0.000416699 0.000714696 0.000327358 8 1 -0.001957833 -0.006369581 0.000926147 9 6 -0.001675997 -0.007420733 0.003198939 10 1 0.000783059 0.000512442 -0.000527143 11 1 0.000689230 0.001262789 -0.001488302 12 6 0.004018835 -0.003726762 -0.002903628 13 1 -0.000227751 -0.000038464 0.000470334 14 6 -0.000521497 -0.012023169 0.001144857 15 1 -0.000077612 -0.001286214 -0.000607004 16 1 0.000522753 -0.001316757 -0.000451978 ------------------------------------------------------------------- Cartesian Forces: Max 0.013378025 RMS 0.003753577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016792686 RMS 0.002090822 Search for a local minimum. Step number 5 out of a maximum of 100 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 4 5 DE= -1.68D-03 DEPred=-1.30D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.9202D+00 1.2282D+00 Trust test= 1.29D+00 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00910 0.01050 0.02246 0.02314 0.02421 Eigenvalues --- 0.03436 0.03818 0.04084 0.05040 0.05498 Eigenvalues --- 0.05564 0.06447 0.06608 0.07123 0.07889 Eigenvalues --- 0.07937 0.08057 0.08234 0.08837 0.09389 Eigenvalues --- 0.12744 0.13155 0.14365 0.15326 0.15395 Eigenvalues --- 0.20542 0.32821 0.34361 0.35010 0.36313 Eigenvalues --- 0.36561 0.36694 0.36768 0.36920 0.36959 Eigenvalues --- 0.37288 0.43208 0.45745 0.47709 0.53784 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.83186886D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41270 -0.41270 Iteration 1 RMS(Cart)= 0.01602784 RMS(Int)= 0.00057872 Iteration 2 RMS(Cart)= 0.00035360 RMS(Int)= 0.00041873 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00041873 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00001384 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001466 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00045 0.00174 -0.00255 -0.00081 2.02928 R2 2.02959 0.00021 -0.00068 0.00128 0.00060 2.03019 R3 2.62218 -0.00008 -0.00153 -0.00130 -0.00277 2.61941 R4 4.15740 -0.01679 0.00000 0.00000 0.00000 4.15740 R5 2.03354 0.00009 0.00138 -0.00118 0.00021 2.03375 R6 2.59311 0.00310 -0.00304 0.00894 0.00578 2.59889 R7 2.02780 -0.00029 0.00087 -0.00164 -0.00076 2.02703 R8 2.02077 0.00213 0.00119 0.00526 0.00672 2.02749 R9 4.15739 -0.00778 0.00000 0.00000 0.00000 4.15739 R10 4.74311 -0.00054 0.06647 0.04513 0.11092 4.85404 R11 4.78191 0.00036 0.07062 0.04481 0.11635 4.89825 R12 4.98020 0.00075 0.09033 0.06106 0.15145 5.13166 R13 2.02920 -0.00045 0.00101 -0.00133 -0.00097 2.02824 R14 2.02974 0.00034 -0.00120 0.00153 -0.00006 2.02968 R15 2.59561 0.00223 -0.00271 0.00719 0.00442 2.60003 R16 2.03492 -0.00045 0.00160 -0.00196 -0.00037 2.03456 R17 2.62684 -0.00142 0.00113 -0.00438 -0.00313 2.62371 R18 2.03025 -0.00064 0.00137 -0.00272 -0.00134 2.02891 R19 2.03014 0.00025 -0.00013 0.00090 0.00078 2.03092 A1 1.99965 0.00027 -0.00523 0.00462 -0.00062 1.99902 A2 2.08027 0.00029 0.00055 0.00462 0.00526 2.08553 A3 1.64951 -0.00041 -0.00591 0.00180 -0.00405 1.64546 A4 2.09399 -0.00027 -0.00103 0.00108 -0.00023 2.09375 A5 1.75291 -0.00114 0.01194 -0.01434 -0.00233 1.75058 A6 1.74592 0.00092 0.00560 -0.00804 -0.00262 1.74329 A7 2.05753 0.00010 -0.00044 -0.00266 -0.00324 2.05429 A8 2.12580 0.00012 0.00549 0.00745 0.01281 2.13861 A9 2.06202 -0.00002 -0.00193 -0.00248 -0.00452 2.05750 A10 2.09594 0.00042 0.00144 0.00166 0.00270 2.09864 A11 2.11137 -0.00072 -0.00901 -0.00263 -0.01334 2.09803 A12 1.74179 -0.00174 0.00639 -0.00532 0.00117 1.74296 A13 2.01702 0.00004 -0.00181 -0.00409 -0.00607 2.01096 A14 1.64953 -0.00052 -0.01441 -0.00459 -0.01918 1.63035 A15 1.31630 -0.00310 -0.02637 -0.01825 -0.04546 1.27085 A16 1.31557 -0.00357 -0.03581 -0.02600 -0.06101 1.25456 A17 0.71268 -0.00003 -0.01307 -0.00670 -0.01913 0.69355 A18 1.61130 0.00098 0.00657 0.00333 0.00917 1.62046 A19 1.71353 0.00048 0.00738 0.00236 0.01014 1.72366 A20 1.75319 -0.00124 0.00415 -0.00847 -0.00422 1.74897 A21 2.19196 -0.00080 -0.00292 -0.01257 -0.01651 2.17545 A22 1.99551 0.00031 -0.00002 0.00630 0.00567 2.00118 A23 2.09501 -0.00010 -0.00152 0.00280 0.00151 2.09652 A24 2.11408 -0.00025 -0.00547 -0.00740 -0.01295 2.10113 A25 2.06288 -0.00021 0.00089 -0.00163 -0.00084 2.06204 A26 2.12856 0.00021 0.00316 0.00406 0.00727 2.13583 A27 2.05482 0.00019 -0.00523 0.00138 -0.00390 2.05092 A28 1.75561 0.00054 0.00102 -0.00863 -0.00750 1.74811 A29 1.65083 -0.00035 0.00605 -0.00674 -0.00083 1.65000 A30 1.76320 -0.00161 0.00622 -0.01803 -0.01173 1.75147 A31 2.08132 0.00026 0.00139 0.00607 0.00744 2.08876 A32 2.08396 0.00023 -0.00592 0.00669 0.00048 2.08444 A33 1.99803 0.00022 -0.00184 0.00432 0.00232 2.00036 D1 2.92507 -0.00019 -0.01920 0.00316 -0.01598 2.90910 D2 -0.51409 0.00054 -0.00821 0.01152 0.00327 -0.51082 D3 0.29477 -0.00091 -0.00490 -0.02059 -0.02551 0.26926 D4 3.13879 -0.00018 0.00609 -0.01223 -0.00626 3.13253 D5 -1.59583 -0.00003 -0.02265 0.00177 -0.02085 -1.61668 D6 1.24819 0.00070 -0.01166 0.01013 -0.00161 1.24659 D7 1.17091 -0.00008 0.00431 -0.00330 0.00096 1.17187 D8 -3.00200 0.00021 0.00752 -0.00057 0.00693 -2.99506 D9 -0.97657 0.00005 0.00817 -0.00114 0.00700 -0.96957 D10 -3.08737 -0.00009 -0.00030 -0.00064 -0.00107 -3.08844 D11 -0.97710 0.00019 0.00291 0.00209 0.00491 -0.97219 D12 1.04833 0.00003 0.00356 0.00151 0.00498 1.05331 D13 -0.93598 -0.00046 0.00409 -0.00695 -0.00295 -0.93894 D14 1.17429 -0.00017 0.00729 -0.00422 0.00302 1.17731 D15 -3.08347 -0.00033 0.00795 -0.00480 0.00309 -3.08038 D16 0.50491 -0.00144 0.00265 -0.01412 -0.01146 0.49345 D17 -3.01445 -0.00225 -0.03046 -0.03059 -0.06082 -3.07527 D18 -1.25939 0.00015 0.01539 -0.00581 0.00988 -1.24951 D19 -2.93499 -0.00069 0.01394 -0.00577 0.00804 -2.92695 D20 -0.17116 -0.00149 -0.01917 -0.02223 -0.04132 -0.21249 D21 1.58390 0.00090 0.02668 0.00254 0.02938 1.61328 D22 1.43628 -0.00031 0.03601 0.01276 0.04706 1.48334 D23 2.17387 0.00033 0.02808 0.01025 0.03867 2.21254 D24 -2.06693 -0.00099 0.00491 -0.00183 0.00198 -2.06495 D25 -1.32934 -0.00036 -0.00302 -0.00434 -0.00642 -1.33576 D26 -1.14065 -0.00023 -0.01122 -0.01082 -0.02275 -1.16340 D27 3.13559 -0.00077 -0.01300 -0.01808 -0.03144 3.10415 D28 0.97333 -0.00029 -0.01067 -0.00848 -0.01968 0.95365 D29 3.02025 -0.00018 -0.01044 -0.01033 -0.02104 2.99920 D30 1.01330 -0.00073 -0.01222 -0.01759 -0.02974 0.98356 D31 -1.14896 -0.00024 -0.00989 -0.00799 -0.01797 -1.16693 D32 1.61351 -0.00016 0.00187 0.00025 0.00266 1.61618 D33 -1.23279 -0.00091 0.00744 -0.01480 -0.00673 -1.23952 D34 1.63070 0.00016 0.00777 0.00322 0.01048 1.64117 D35 -1.21561 -0.00059 0.01334 -0.01184 0.00109 -1.21452 D36 -2.94406 0.00021 0.01181 -0.00021 0.01138 -2.93269 D37 0.49282 -0.00054 0.01738 -0.01526 0.00198 0.49480 D38 -0.24145 0.00020 -0.00806 0.00587 -0.00213 -0.24358 D39 -3.08776 -0.00055 -0.00250 -0.00919 -0.01152 -3.09928 D40 1.22074 0.00127 -0.00495 0.02040 0.01525 1.23599 D41 -0.54929 0.00129 -0.01313 0.03181 0.01860 -0.53070 D42 3.12641 -0.00023 0.00098 -0.00455 -0.00370 3.12271 D43 -1.62687 0.00059 -0.00036 0.00590 0.00543 -1.62143 D44 2.88629 0.00060 -0.00853 0.01731 0.00878 2.89507 D45 0.27880 -0.00092 0.00558 -0.01905 -0.01351 0.26529 Item Value Threshold Converged? Maximum Force 0.003038 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.105894 0.001800 NO RMS Displacement 0.016040 0.001200 NO Predicted change in Energy=-4.995456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488283 -2.715057 -0.023999 2 1 0 1.524415 -2.715591 -1.097239 3 1 0 2.440268 -2.852698 0.454498 4 6 0 0.326213 -3.110538 0.619860 5 1 0 0.382577 -3.310519 1.675827 6 6 0 -0.920187 -2.949877 0.061248 7 1 0 -1.038015 -2.946217 -1.004914 8 1 0 -1.799045 -3.213349 0.617405 9 6 0 -1.127168 -0.765646 0.223366 10 1 0 -1.159884 -0.794675 1.295771 11 1 0 -2.084400 -0.656388 -0.251365 12 6 0 0.019590 -0.363484 -0.421802 13 1 0 -0.037052 -0.157185 -1.476975 14 6 0 1.281714 -0.530349 0.132155 15 1 0 1.400970 -0.509779 1.198965 16 1 0 2.147223 -0.214493 -0.421148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073849 0.000000 3 H 1.074328 1.807062 0.000000 4 C 1.386133 2.130751 2.136131 0.000000 5 H 2.113426 3.057389 2.436255 1.076214 0.000000 6 C 2.421392 2.715339 3.384782 1.375272 2.105736 7 H 2.719892 2.574444 3.773206 2.127913 3.055679 8 H 3.386180 3.772685 4.257744 2.127745 2.426762 9 C 3.271388 3.546432 4.139543 2.787121 3.296264 10 H 3.527385 4.076994 4.231347 2.833472 2.975416 11 H 4.129634 4.240209 5.078843 3.548654 4.104201 12 C 2.800929 2.872825 3.581029 2.953876 3.635495 13 H 3.313684 3.021229 4.139263 3.640189 4.478814 14 C 2.200001 2.519047 2.615236 2.794318 3.304651 15 H 2.523195 3.186440 2.669015 2.873049 3.018057 16 H 2.616247 2.664673 2.795131 3.575870 4.134810 6 7 8 9 10 6 C 0.000000 7 H 1.072660 0.000000 8 H 1.072901 1.811752 0.000000 9 C 2.199997 2.504299 2.568645 0.000000 10 H 2.495275 3.152323 2.592045 1.073296 0.000000 11 H 2.590987 2.627942 2.715555 1.074058 1.807618 12 C 2.793912 2.851150 3.536822 1.375874 2.127707 13 H 3.308352 3.000578 4.102583 2.109441 3.058638 14 C 3.272233 3.537017 4.114004 2.422064 2.717585 15 H 3.554750 4.091695 4.229373 2.721901 2.578470 16 H 4.138120 4.236607 5.064065 3.382426 3.771124 11 12 13 14 15 11 H 0.000000 12 C 2.131107 0.000000 13 H 2.437818 1.076643 0.000000 14 C 3.390235 1.388405 2.113692 0.000000 15 H 3.777931 2.134596 3.058250 1.073653 0.000000 16 H 4.258020 2.132843 2.426750 1.074716 1.807997 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 1.074518 -1.211765 0.249362 2 1 0 0.910077 -1.287856 1.307814 3 1 0 1.382868 -2.127037 -0.221146 4 6 0 1.444583 0.006823 -0.297866 5 1 0 1.812772 0.009970 -1.309135 6 6 0 1.070737 1.209618 0.254308 7 1 0 0.887448 1.286488 1.308393 8 1 0 1.326501 2.130315 -0.233565 9 6 0 -1.070424 1.207070 -0.251076 10 1 0 -0.876727 1.282634 -1.304041 11 1 0 -1.350845 2.130488 0.220373 12 6 0 -1.448832 0.003004 0.296702 13 1 0 -1.823131 -0.000457 1.306181 14 6 0 -1.068007 -1.214993 -0.250221 15 1 0 -0.908267 -1.295639 -1.308856 16 1 0 -1.376146 -2.127452 0.226731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524045 3.6537441 2.3184835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4831419920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000030 0.000218 0.002913 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614920924 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002651523 0.013006003 -0.001646439 2 1 -0.000303325 0.000534270 0.000281398 3 1 -0.000277550 0.000777988 0.000721829 4 6 0.002927224 0.000721632 0.002689420 5 1 0.000005095 0.000278308 0.000168751 6 6 -0.002078435 0.010497076 -0.001461002 7 1 0.000146306 -0.000101295 -0.000039546 8 1 -0.000466495 -0.002082156 -0.000019747 9 6 -0.000595971 -0.008401121 0.002279110 10 1 0.000602151 0.000348207 -0.000265745 11 1 0.000151808 0.000431329 -0.000638724 12 6 0.004253287 -0.001940375 -0.001883171 13 1 -0.000490740 -0.000169844 0.000275315 14 6 -0.000987265 -0.011931740 -0.000151759 15 1 -0.000369659 -0.001025422 -0.000232026 16 1 0.000135091 -0.000942861 -0.000077663 ------------------------------------------------------------------- Cartesian Forces: Max 0.013006003 RMS 0.003436271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015115231 RMS 0.001823262 Search for a local minimum. Step number 6 out of a maximum of 100 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 5 6 DE= -6.47D-04 DEPred=-5.00D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.0656D+00 8.1414D-01 Trust test= 1.30D+00 RLast= 2.71D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00760 0.01085 0.02237 0.02296 0.02420 Eigenvalues --- 0.03412 0.03803 0.04124 0.04709 0.05101 Eigenvalues --- 0.05585 0.06274 0.06570 0.07022 0.07890 Eigenvalues --- 0.07930 0.08062 0.08207 0.08800 0.09331 Eigenvalues --- 0.12925 0.13136 0.14407 0.15392 0.15465 Eigenvalues --- 0.20631 0.32863 0.33874 0.34993 0.36304 Eigenvalues --- 0.36547 0.36694 0.36750 0.36917 0.36969 Eigenvalues --- 0.37292 0.43057 0.44520 0.47706 0.54151 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.21748678D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65522 -0.86139 0.20617 Iteration 1 RMS(Cart)= 0.01045794 RMS(Int)= 0.00014237 Iteration 2 RMS(Cart)= 0.00009611 RMS(Int)= 0.00010408 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010408 Iteration 1 RMS(Cart)= 0.00001447 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00001474 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001568 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02928 -0.00029 -0.00140 -0.00010 -0.00150 2.02778 R2 2.03019 -0.00002 0.00073 -0.00070 0.00003 2.03021 R3 2.61941 -0.00101 -0.00105 -0.00515 -0.00619 2.61322 R4 4.15740 -0.01512 0.00000 0.00000 0.00000 4.15740 R5 2.03375 0.00011 -0.00055 0.00047 -0.00008 2.03367 R6 2.59889 0.00167 0.00531 -0.00001 0.00539 2.60427 R7 2.02703 0.00002 -0.00094 0.00082 -0.00011 2.02692 R8 2.02749 0.00110 0.00381 -0.00141 0.00243 2.02992 R9 4.15739 -0.00666 0.00000 0.00000 0.00001 4.15740 R10 4.85404 -0.00158 0.03947 0.01194 0.05148 4.90551 R11 4.89825 -0.00020 0.04095 0.02577 0.06653 4.96478 R12 5.13166 -0.00018 0.05411 0.01479 0.06885 5.20051 R13 2.02824 -0.00021 -0.00114 0.00011 -0.00092 2.02731 R14 2.02968 0.00054 0.00056 -0.00020 0.00036 2.03003 R15 2.60003 0.00120 0.00425 0.00037 0.00461 2.60463 R16 2.03456 -0.00028 -0.00104 0.00008 -0.00095 2.03361 R17 2.62371 -0.00252 -0.00262 -0.00712 -0.00983 2.61388 R18 2.02891 -0.00029 -0.00157 0.00020 -0.00137 2.02754 R19 2.03092 -0.00013 0.00057 -0.00116 -0.00058 2.03033 A1 1.99902 0.00045 0.00220 0.00435 0.00645 2.00547 A2 2.08553 0.00043 0.00317 0.00202 0.00510 2.09063 A3 1.64546 -0.00059 0.00030 -0.00274 -0.00240 1.64306 A4 2.09375 -0.00070 0.00036 -0.00261 -0.00226 2.09150 A5 1.75058 -0.00108 -0.00749 -0.00523 -0.01277 1.73781 A6 1.74329 0.00128 -0.00452 0.00029 -0.00423 1.73906 A7 2.05429 0.00047 -0.00191 0.00574 0.00384 2.05812 A8 2.13861 -0.00077 0.00565 -0.01077 -0.00506 2.13355 A9 2.05750 0.00035 -0.00200 0.00477 0.00277 2.06027 A10 2.09864 0.00031 0.00105 -0.00428 -0.00325 2.09539 A11 2.09803 -0.00058 -0.00424 -0.00079 -0.00480 2.09322 A12 1.74296 -0.00129 -0.00242 0.00150 -0.00100 1.74197 A13 2.01096 -0.00001 -0.00307 0.00000 -0.00311 2.00785 A14 1.63035 -0.00020 -0.00537 0.00363 -0.00163 1.62872 A15 1.27085 -0.00222 -0.01661 -0.00765 -0.02399 1.24685 A16 1.25456 -0.00235 -0.02208 -0.00464 -0.02689 1.22768 A17 0.69355 0.00012 -0.00600 -0.00232 -0.00840 0.68515 A18 1.62046 0.00090 0.00272 0.00442 0.00730 1.62776 A19 1.72366 0.00056 0.00296 0.00247 0.00524 1.72891 A20 1.74897 -0.00097 -0.00484 -0.00036 -0.00514 1.74383 A21 2.17545 -0.00071 -0.00936 -0.00210 -0.01128 2.16417 A22 2.00118 0.00014 0.00373 0.00205 0.00590 2.00708 A23 2.09652 0.00001 0.00175 -0.00266 -0.00090 2.09561 A24 2.10113 -0.00032 -0.00575 -0.00208 -0.00777 2.09337 A25 2.06204 -0.00037 -0.00099 0.00076 -0.00022 2.06182 A26 2.13583 -0.00011 0.00319 -0.00716 -0.00411 2.13172 A27 2.05092 0.00056 0.00006 0.00688 0.00697 2.05789 A28 1.74811 0.00062 -0.00542 -0.00279 -0.00833 1.73978 A29 1.65000 -0.00040 -0.00356 -0.00286 -0.00634 1.64366 A30 1.75147 -0.00113 -0.01079 -0.00418 -0.01490 1.73658 A31 2.08876 0.00023 0.00418 -0.00137 0.00263 2.09139 A32 2.08444 -0.00006 0.00327 0.00266 0.00568 2.09012 A33 2.00036 0.00026 0.00244 0.00350 0.00572 2.00608 D1 2.90910 0.00003 -0.00088 0.00851 0.00765 2.91674 D2 -0.51082 0.00028 0.00624 0.00836 0.01468 -0.49614 D3 0.26926 -0.00049 -0.01427 -0.00109 -0.01537 0.25389 D4 3.13253 -0.00024 -0.00715 -0.00124 -0.00834 3.12419 D5 -1.61668 0.00023 -0.00235 0.00602 0.00366 -1.61302 D6 1.24659 0.00048 0.00477 0.00587 0.01069 1.25728 D7 1.17187 -0.00029 -0.00152 -0.01491 -0.01636 1.15551 D8 -2.99506 -0.00003 0.00079 -0.01762 -0.01686 -3.01192 D9 -0.96957 -0.00006 0.00051 -0.01544 -0.01498 -0.98455 D10 -3.08844 -0.00016 -0.00055 -0.01197 -0.01242 -3.10086 D11 -0.97219 0.00010 0.00176 -0.01469 -0.01292 -0.98510 D12 1.05331 0.00007 0.00148 -0.01251 -0.01104 1.04227 D13 -0.93894 -0.00083 -0.00398 -0.01637 -0.02024 -0.95918 D14 1.17731 -0.00057 -0.00167 -0.01909 -0.02074 1.15658 D15 -3.08038 -0.00060 -0.00194 -0.01691 -0.01886 -3.09924 D16 0.49345 -0.00063 -0.00883 0.00323 -0.00560 0.48786 D17 -3.07527 -0.00138 -0.02463 -0.01041 -0.03519 -3.11046 D18 -1.24951 0.00032 -0.00121 -0.00084 -0.00214 -1.25165 D19 -2.92695 -0.00036 -0.00169 0.00322 0.00160 -2.92535 D20 -0.21249 -0.00111 -0.01750 -0.01042 -0.02799 -0.24048 D21 1.61328 0.00059 0.00592 -0.00085 0.00505 1.61833 D22 1.48334 -0.00045 0.01285 0.00569 0.01890 1.50224 D23 2.21254 0.00022 0.01131 0.00480 0.01634 2.22888 D24 -2.06495 -0.00108 -0.00116 -0.00828 -0.00928 -2.07424 D25 -1.33576 -0.00040 -0.00270 -0.00918 -0.01184 -1.34760 D26 -1.16340 0.00017 -0.00930 0.00509 -0.00402 -1.16742 D27 3.10415 -0.00022 -0.01411 0.00183 -0.01221 3.09193 D28 0.95365 0.00023 -0.00756 0.00336 -0.00407 0.94958 D29 2.99920 0.00012 -0.00857 0.00837 -0.00011 2.99909 D30 0.98356 -0.00026 -0.01338 0.00511 -0.00830 0.97526 D31 -1.16693 0.00019 -0.00683 0.00663 -0.00016 -1.16710 D32 1.61618 -0.00006 0.00081 0.00005 0.00071 1.61688 D33 -1.23952 -0.00049 -0.00813 -0.00306 -0.01136 -1.25088 D34 1.64117 -0.00002 0.00298 -0.00263 0.00051 1.64168 D35 -1.21452 -0.00045 -0.00595 -0.00574 -0.01156 -1.22608 D36 -2.93269 0.00042 0.00155 0.00434 0.00596 -2.92673 D37 0.49480 -0.00001 -0.00738 0.00123 -0.00611 0.48869 D38 -0.24358 0.00002 0.00263 -0.00196 0.00053 -0.24306 D39 -3.09928 -0.00041 -0.00630 -0.00508 -0.01154 -3.11082 D40 1.23599 0.00077 0.01246 0.00746 0.01993 1.25591 D41 -0.53070 0.00080 0.01874 0.01298 0.03182 -0.49887 D42 3.12271 -0.00021 -0.00291 0.00159 -0.00139 3.12132 D43 -1.62143 0.00049 0.00374 0.00529 0.00900 -1.61244 D44 2.89507 0.00052 0.01002 0.01081 0.02089 2.91596 D45 0.26529 -0.00049 -0.01164 -0.00058 -0.01232 0.25297 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.047882 0.001800 NO RMS Displacement 0.010470 0.001200 NO Predicted change in Energy=-1.691195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483030 -2.713267 -0.031526 2 1 0 1.510977 -2.705420 -1.104187 3 1 0 2.437455 -2.840583 0.444999 4 6 0 0.329643 -3.105636 0.622723 5 1 0 0.392454 -3.306558 1.678102 6 6 0 -0.921298 -2.946925 0.066682 7 1 0 -1.038942 -2.944466 -0.999444 8 1 0 -1.794679 -3.238687 0.619814 9 6 0 -1.126176 -0.762029 0.222464 10 1 0 -1.160092 -0.780147 1.294583 11 1 0 -2.079044 -0.646667 -0.259968 12 6 0 0.025052 -0.368936 -0.425531 13 1 0 -0.030404 -0.167538 -1.481199 14 6 0 1.278018 -0.529411 0.138011 15 1 0 1.387930 -0.523257 1.205275 16 1 0 2.151577 -0.226318 -0.409145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073054 0.000000 3 H 1.074343 1.810140 0.000000 4 C 1.382858 2.130244 2.131833 0.000000 5 H 2.112860 3.058365 2.433044 1.076170 0.000000 6 C 2.417650 2.710207 3.381664 1.378123 2.109965 7 H 2.711210 2.563241 3.765972 2.128480 3.057656 8 H 3.382851 3.766154 4.254410 2.128486 2.430665 9 C 3.267996 3.534310 4.131510 2.787850 3.301477 10 H 3.532932 4.073743 4.231966 2.842289 2.990023 11 H 4.124487 4.223674 5.070405 3.553511 4.115755 12 C 2.788696 2.850913 3.561818 2.946377 3.631787 13 H 3.297389 2.993132 4.116521 3.631603 4.473639 14 C 2.199999 2.516414 2.603853 2.787704 3.296763 15 H 2.516915 3.179716 2.655094 2.850968 2.993543 16 H 2.602780 2.653186 2.765080 3.560149 4.115700 6 7 8 9 10 6 C 0.000000 7 H 1.072601 0.000000 8 H 1.074185 1.810994 0.000000 9 C 2.200003 2.502738 2.595885 0.000000 10 H 2.501937 3.156187 2.627248 1.072808 0.000000 11 H 2.595816 2.628406 2.751990 1.074247 1.810779 12 C 2.789960 2.845138 3.555226 1.378312 2.128955 13 H 3.303729 2.993421 4.118116 2.111067 3.058832 14 C 3.269013 3.534769 4.124776 2.416898 2.710149 15 H 3.535971 4.075874 4.224373 2.709919 2.562496 16 H 4.131667 4.232752 5.070114 3.380767 3.765178 11 12 13 14 15 11 H 0.000000 12 C 2.128794 0.000000 13 H 2.432673 1.076138 0.000000 14 C 3.382603 1.383205 2.112998 0.000000 15 H 3.765911 2.130911 3.058652 1.072927 0.000000 16 H 4.254069 2.131366 2.431830 1.074407 1.810437 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 1.067689 -1.210838 0.256296 2 1 0 0.893895 -1.279700 1.312941 3 1 0 1.362692 -2.130340 -0.214557 4 6 0 1.441513 -0.001720 -0.301006 5 1 0 1.811308 -0.005521 -1.311638 6 6 0 1.073665 1.206796 0.249811 7 1 0 0.891718 1.283524 1.304079 8 1 0 1.360563 2.124041 -0.230006 9 6 0 -1.068871 1.209666 -0.249735 10 1 0 -0.885664 1.285417 -1.304067 11 1 0 -1.352903 2.128529 0.228829 12 6 0 -1.442636 0.002863 0.301326 13 1 0 -1.812214 -0.000710 1.312005 14 6 0 -1.071672 -1.207220 -0.256655 15 1 0 -0.898777 -1.277029 -1.313256 16 1 0 -1.368745 -2.125490 0.215445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617562 3.6612217 2.3267430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6920777966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000035 -0.000138 0.001595 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615145897 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0021 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 -0.001255957 0.012067513 0.000641441 2 1 -0.000167748 0.000219826 0.000039904 3 1 0.000038552 0.000312112 -0.000006341 4 6 0.001581492 -0.000098843 0.001012277 5 1 -0.000048769 0.000180745 0.000001698 6 6 -0.002314220 0.010381613 -0.000312124 7 1 0.000222858 -0.000348894 -0.000152690 8 1 -0.000175464 -0.000099067 -0.000178787 9 6 -0.000509761 -0.010385211 0.000325719 10 1 0.000239596 0.000442686 -0.000025870 11 1 -0.000146564 0.000040239 0.000171284 12 6 0.001664692 -0.000098937 -0.000599775 13 1 -0.000143634 -0.000164090 0.000038666 14 6 0.001007684 -0.011926547 -0.001137920 15 1 -0.000142185 -0.000275764 0.000028643 16 1 0.000149428 -0.000247382 0.000153877 ------------------------------------------------------------------- Cartesian Forces: Max 0.012067513 RMS 0.003295614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012798483 RMS 0.001559285 Search for a local minimum. Step number 7 out of a maximum of 100 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 5 6 7 DE= -2.25D-04 DEPred=-1.69D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.0656D+00 4.5888D-01 Trust test= 1.33D+00 RLast= 1.53D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00799 0.01111 0.02059 0.02284 0.02400 Eigenvalues --- 0.03378 0.03800 0.04093 0.04272 0.05155 Eigenvalues --- 0.05715 0.06141 0.06566 0.06955 0.07919 Eigenvalues --- 0.07958 0.08063 0.08236 0.08784 0.09265 Eigenvalues --- 0.12780 0.13210 0.14398 0.15382 0.15490 Eigenvalues --- 0.20573 0.32889 0.33601 0.34970 0.36298 Eigenvalues --- 0.36535 0.36707 0.36745 0.36919 0.36972 Eigenvalues --- 0.37302 0.41662 0.43599 0.47706 0.54609 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.08547691D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24732 -0.20855 -0.13637 0.09760 Iteration 1 RMS(Cart)= 0.00385837 RMS(Int)= 0.00012285 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00012229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012229 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02778 -0.00004 -0.00081 0.00046 -0.00035 2.02743 R2 2.03021 -0.00001 0.00019 -0.00031 -0.00011 2.03010 R3 2.61322 0.00004 -0.00128 -0.00046 -0.00174 2.61148 R4 4.15740 -0.01280 0.00000 0.00000 0.00000 4.15740 R5 2.03367 -0.00003 -0.00034 0.00018 -0.00016 2.03350 R6 2.60427 0.00161 0.00228 0.00211 0.00443 2.60870 R7 2.02692 0.00013 -0.00026 0.00069 0.00043 2.02735 R8 2.02992 0.00104 0.00058 -0.00003 0.00048 2.03040 R9 4.15740 -0.00654 0.00000 0.00000 0.00000 4.15740 R10 4.90551 -0.00211 0.00131 0.00182 0.00333 4.90884 R11 4.96478 -0.00054 0.00426 0.01262 0.01663 4.98141 R12 5.20051 -0.00082 0.00154 0.00176 0.00329 5.20379 R13 2.02731 0.00011 -0.00050 0.00025 -0.00007 2.02724 R14 2.03003 0.00052 0.00037 -0.00031 0.00015 2.03019 R15 2.60463 0.00129 0.00195 0.00212 0.00408 2.60871 R16 2.03361 -0.00006 -0.00063 0.00030 -0.00033 2.03327 R17 2.61388 -0.00028 -0.00282 0.00021 -0.00265 2.61123 R18 2.02754 0.00001 -0.00072 0.00050 -0.00021 2.02733 R19 2.03033 -0.00003 -0.00008 -0.00018 -0.00026 2.03007 A1 2.00547 0.00012 0.00281 -0.00062 0.00212 2.00759 A2 2.09063 -0.00005 0.00134 -0.00105 0.00022 2.09085 A3 1.64306 -0.00043 0.00065 -0.00163 -0.00098 1.64209 A4 2.09150 -0.00007 -0.00032 0.00234 0.00199 2.09348 A5 1.73781 -0.00060 -0.00607 -0.00059 -0.00668 1.73113 A6 1.73906 0.00099 -0.00247 0.00057 -0.00190 1.73716 A7 2.05812 0.00010 0.00093 0.00091 0.00189 2.06001 A8 2.13355 -0.00001 -0.00205 -0.00104 -0.00308 2.13048 A9 2.06027 -0.00005 0.00097 -0.00004 0.00096 2.06123 A10 2.09539 0.00013 -0.00104 -0.00190 -0.00285 2.09254 A11 2.09322 -0.00045 0.00043 -0.00020 0.00071 2.09393 A12 1.74197 -0.00094 -0.00171 -0.00008 -0.00184 1.74013 A13 2.00785 -0.00001 -0.00058 0.00020 -0.00033 2.00752 A14 1.62872 -0.00018 0.00226 0.00343 0.00577 1.63449 A15 1.24685 -0.00188 -0.00146 -0.00196 -0.00315 1.24370 A16 1.22768 -0.00195 -0.00055 0.00037 -0.00039 1.22729 A17 0.68515 0.00017 0.00027 -0.00108 -0.00099 0.68416 A18 1.62776 0.00094 0.00061 0.00418 0.00501 1.63277 A19 1.72891 0.00061 -0.00005 0.00150 0.00129 1.73020 A20 1.74383 -0.00064 -0.00242 -0.00071 -0.00316 1.74067 A21 2.16417 -0.00036 -0.00274 -0.00091 -0.00340 2.16077 A22 2.00708 -0.00017 0.00168 -0.00086 0.00100 2.00807 A23 2.09561 -0.00025 0.00019 -0.00293 -0.00278 2.09283 A24 2.09337 0.00005 -0.00113 0.00160 0.00051 2.09388 A25 2.06182 -0.00018 -0.00030 -0.00031 -0.00059 2.06123 A26 2.13172 0.00013 -0.00148 -0.00009 -0.00165 2.13007 A27 2.05789 0.00007 0.00281 -0.00002 0.00281 2.06071 A28 1.73978 0.00038 -0.00259 0.00060 -0.00206 1.73772 A29 1.64366 -0.00008 -0.00303 -0.00049 -0.00346 1.64020 A30 1.73658 -0.00050 -0.00561 -0.00006 -0.00562 1.73095 A31 2.09139 -0.00006 0.00061 -0.00122 -0.00072 2.09067 A32 2.09012 0.00011 0.00282 0.00161 0.00435 2.09447 A33 2.00608 0.00003 0.00194 -0.00047 0.00134 2.00741 D1 2.91674 -0.00006 0.00581 0.00214 0.00796 2.92470 D2 -0.49614 0.00009 0.00570 0.00142 0.00715 -0.48899 D3 0.25389 -0.00008 -0.00363 0.00075 -0.00290 0.25099 D4 3.12419 0.00006 -0.00375 0.00003 -0.00371 3.12048 D5 -1.61302 0.00002 0.00545 0.00027 0.00570 -1.60733 D6 1.25728 0.00017 0.00534 -0.00046 0.00489 1.26216 D7 1.15551 -0.00001 -0.00503 -0.00044 -0.00543 1.15008 D8 -3.01192 -0.00002 -0.00568 -0.00170 -0.00740 -3.01932 D9 -0.98455 -0.00009 -0.00537 -0.00231 -0.00768 -0.99223 D10 -3.10086 -0.00008 -0.00304 -0.00154 -0.00455 -3.10540 D11 -0.98510 -0.00009 -0.00369 -0.00281 -0.00651 -0.99161 D12 1.04227 -0.00015 -0.00338 -0.00341 -0.00679 1.03548 D13 -0.95918 -0.00003 -0.00609 0.00094 -0.00507 -0.96425 D14 1.15658 -0.00004 -0.00674 -0.00033 -0.00704 1.14954 D15 -3.09924 -0.00011 -0.00642 -0.00093 -0.00732 -3.10656 D16 0.48786 -0.00029 -0.00245 0.00222 -0.00024 0.48762 D17 -3.11046 -0.00111 -0.00386 -0.00247 -0.00639 -3.11686 D18 -1.25165 0.00046 -0.00379 -0.00128 -0.00517 -1.25682 D19 -2.92535 -0.00013 -0.00259 0.00164 -0.00091 -2.92626 D20 -0.24048 -0.00094 -0.00399 -0.00305 -0.00707 -0.24755 D21 1.61833 0.00062 -0.00392 -0.00187 -0.00585 1.61249 D22 1.50224 -0.00028 -0.00202 0.00020 -0.00132 1.50092 D23 2.22888 0.00041 -0.00110 -0.00068 -0.00183 2.22705 D24 -2.07424 -0.00101 -0.00338 -0.00479 -0.00785 -2.08208 D25 -1.34760 -0.00032 -0.00246 -0.00566 -0.00836 -1.35596 D26 -1.16742 0.00006 0.00078 0.00417 0.00515 -1.16227 D27 3.09193 -0.00004 -0.00117 0.00398 0.00291 3.09484 D28 0.94958 -0.00008 0.00075 0.00203 0.00293 0.95251 D29 2.99909 0.00013 0.00163 0.00533 0.00704 3.00613 D30 0.97526 0.00003 -0.00032 0.00514 0.00479 0.98005 D31 -1.16710 -0.00002 0.00160 0.00319 0.00481 -1.16228 D32 1.61688 -0.00008 -0.00017 -0.00217 -0.00251 1.61437 D33 -1.25088 -0.00022 -0.00483 -0.00037 -0.00539 -1.25627 D34 1.64168 0.00005 -0.00131 -0.00325 -0.00439 1.63729 D35 -1.22608 -0.00009 -0.00597 -0.00145 -0.00727 -1.23335 D36 -2.92673 0.00058 -0.00088 0.00155 0.00072 -2.92601 D37 0.48869 0.00043 -0.00554 0.00335 -0.00216 0.48654 D38 -0.24306 -0.00041 0.00195 -0.00408 -0.00218 -0.24523 D39 -3.11082 -0.00056 -0.00271 -0.00228 -0.00506 -3.11588 D40 1.25591 0.00038 0.00669 -0.00102 0.00571 1.26163 D41 -0.49887 0.00026 0.01170 -0.00048 0.01128 -0.48759 D42 3.12132 0.00007 -0.00072 -0.00014 -0.00088 3.12043 D43 -1.61244 0.00027 0.00252 0.00081 0.00335 -1.60909 D44 2.91596 0.00015 0.00753 0.00136 0.00892 2.92488 D45 0.25297 -0.00004 -0.00489 0.00170 -0.00325 0.24971 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.012646 0.001800 NO RMS Displacement 0.003853 0.001200 NO Predicted change in Energy=-2.447940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482048 -2.713333 -0.033277 2 1 0 1.506202 -2.703477 -1.105827 3 1 0 2.438032 -2.833891 0.441743 4 6 0 0.330903 -3.103739 0.624140 5 1 0 0.393569 -3.299984 1.680320 6 6 0 -0.921510 -2.946381 0.065224 7 1 0 -1.035015 -2.948192 -1.001579 8 1 0 -1.795894 -3.240940 0.615780 9 6 0 -1.126613 -0.761733 0.224164 10 1 0 -1.157085 -0.775697 1.296409 11 1 0 -2.080203 -0.644562 -0.256583 12 6 0 0.026434 -0.371115 -0.426682 13 1 0 -0.030199 -0.172297 -1.482598 14 6 0 1.277165 -0.529675 0.138927 15 1 0 1.383277 -0.528952 1.206481 16 1 0 2.154390 -0.231876 -0.404990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072867 0.000000 3 H 1.074283 1.811157 0.000000 4 C 1.381937 2.129395 2.132153 0.000000 5 H 2.113140 3.058821 2.435394 1.076083 0.000000 6 C 2.416838 2.706316 3.382446 1.380467 2.112582 7 H 2.707097 2.555100 3.762751 2.129058 3.058952 8 H 3.382980 3.762531 4.257007 2.131235 2.435258 9 C 3.268047 3.531424 4.128907 2.787351 3.297584 10 H 3.533769 4.071876 4.229833 2.843560 2.987296 11 H 4.125447 4.221687 5.069050 3.554807 4.113685 12 C 2.785600 2.844444 3.554607 2.943495 3.626640 13 H 3.293067 2.984854 4.108447 3.627960 4.468339 14 C 2.199999 2.515410 2.597830 2.785076 3.291086 15 H 2.513618 3.176545 2.647655 2.841855 2.980379 16 H 2.597661 2.649553 2.750980 3.554126 4.106372 6 7 8 9 10 6 C 0.000000 7 H 1.072825 0.000000 8 H 1.074442 1.811212 0.000000 9 C 2.200004 2.508274 2.597646 0.000000 10 H 2.506628 3.164710 2.636050 1.072769 0.000000 11 H 2.597017 2.637071 2.753730 1.074328 1.811389 12 C 2.787932 2.845787 3.555770 1.380471 2.129189 13 H 3.299353 2.991091 4.115512 2.112486 3.058896 14 C 3.268038 3.534990 4.125777 2.416457 2.706633 15 H 3.529656 4.071411 4.220300 2.705306 2.553901 16 H 4.129261 4.231618 5.069633 3.382538 3.762494 11 12 13 14 15 11 H 0.000000 12 C 2.131109 0.000000 13 H 2.434884 1.075962 0.000000 14 C 3.382535 1.381804 2.113353 0.000000 15 H 3.761597 2.129121 3.058801 1.072815 0.000000 16 H 4.257241 2.132616 2.436640 1.074269 1.810997 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 1.069504 -1.208258 0.257047 2 1 0 0.894288 -1.273947 1.313469 3 1 0 1.358869 -2.129491 -0.213782 4 6 0 1.439796 -0.000780 -0.303872 5 1 0 1.804338 -0.004142 -1.316320 6 6 0 1.071205 1.208571 0.250476 7 1 0 0.894453 1.281142 1.306149 8 1 0 1.358539 2.127497 -0.226430 9 6 0 -1.070999 1.208512 -0.250501 10 1 0 -0.892434 1.280869 -1.305827 11 1 0 -1.357692 2.127472 0.226467 12 6 0 -1.440279 -0.000629 0.303855 13 1 0 -1.806698 -0.003505 1.315498 14 6 0 -1.069629 -1.207936 -0.256868 15 1 0 -0.892436 -1.273022 -1.312945 16 1 0 -1.358819 -2.129747 0.212905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606063 3.6650216 2.3297455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7247114709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000361 -0.000792 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615178133 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001326133 0.011520109 0.001263541 2 1 -0.000024317 0.000079473 -0.000020363 3 1 0.000040265 0.000012486 -0.000097426 4 6 0.000507636 -0.000206877 0.000023764 5 1 -0.000051339 0.000054723 -0.000035916 6 6 -0.001385381 0.010898873 0.000595768 7 1 0.000124213 -0.000213319 -0.000022488 8 1 0.000038808 0.000045313 -0.000166199 9 6 0.000716617 -0.011150532 -0.000638398 10 1 0.000051506 0.000332470 0.000030313 11 1 -0.000027345 0.000041561 0.000183925 12 6 0.000351710 0.000353005 0.000007878 13 1 0.000005937 -0.000100159 -0.000041951 14 6 0.000979316 -0.011721758 -0.001185485 15 1 -0.000001105 0.000009588 0.000055670 16 1 -0.000000390 0.000045044 0.000047369 ------------------------------------------------------------------- Cartesian Forces: Max 0.011721758 RMS 0.003300835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011776285 RMS 0.001473465 Search for a local minimum. Step number 8 out of a maximum of 100 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 5 6 7 8 DE= -3.22D-05 DEPred=-2.45D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 2.0656D+00 1.3479D-01 Trust test= 1.32D+00 RLast= 4.49D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00812 0.01085 0.01538 0.02289 0.02385 Eigenvalues --- 0.03435 0.03795 0.04005 0.04489 0.05286 Eigenvalues --- 0.05605 0.06200 0.06577 0.06954 0.07942 Eigenvalues --- 0.07958 0.08074 0.08267 0.08788 0.09280 Eigenvalues --- 0.12706 0.13216 0.14449 0.15360 0.15504 Eigenvalues --- 0.20431 0.32900 0.33677 0.34949 0.36308 Eigenvalues --- 0.36547 0.36682 0.36773 0.36919 0.36957 Eigenvalues --- 0.37285 0.39464 0.43317 0.47720 0.55489 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.31549486D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74388 -0.83655 -0.01301 0.19471 -0.08903 Iteration 1 RMS(Cart)= 0.00227935 RMS(Int)= 0.00009036 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00009019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009019 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00002 0.00034 -0.00031 0.00003 2.02746 R2 2.03010 -0.00001 -0.00030 0.00025 -0.00004 2.03006 R3 2.61148 -0.00015 -0.00076 -0.00028 -0.00104 2.61045 R4 4.15740 -0.01178 0.00000 0.00000 0.00000 4.15740 R5 2.03350 -0.00005 0.00016 -0.00038 -0.00022 2.03328 R6 2.60870 0.00039 0.00153 0.00012 0.00161 2.61031 R7 2.02735 0.00001 0.00060 -0.00053 0.00007 2.02741 R8 2.03040 0.00088 -0.00032 -0.00002 -0.00029 2.03011 R9 4.15740 -0.00680 0.00000 0.00000 -0.00001 4.15739 R10 4.90884 -0.00216 0.00032 -0.00004 0.00014 4.90898 R11 4.98141 -0.00076 0.00915 0.00289 0.01222 4.99364 R12 5.20379 -0.00091 -0.00045 -0.00076 -0.00119 5.20261 R13 2.02724 0.00027 0.00035 -0.00016 0.00006 2.02730 R14 2.03019 0.00040 -0.00017 0.00000 -0.00023 2.02995 R15 2.60871 0.00022 0.00156 0.00000 0.00155 2.61027 R16 2.03327 0.00002 0.00022 -0.00018 0.00004 2.03332 R17 2.61123 -0.00023 -0.00048 -0.00041 -0.00085 2.61038 R18 2.02733 0.00006 0.00041 -0.00022 0.00018 2.02751 R19 2.03007 -0.00001 -0.00025 0.00019 -0.00006 2.03001 A1 2.00759 0.00004 -0.00008 -0.00020 -0.00024 2.00735 A2 2.09085 -0.00012 -0.00075 0.00003 -0.00067 2.09019 A3 1.64209 -0.00038 -0.00135 -0.00065 -0.00201 1.64007 A4 2.09348 -0.00003 0.00149 0.00022 0.00173 2.09521 A5 1.73113 -0.00032 -0.00096 0.00008 -0.00085 1.73028 A6 1.73716 0.00088 0.00046 0.00041 0.00086 1.73802 A7 2.06001 0.00003 0.00130 -0.00001 0.00126 2.06127 A8 2.13048 0.00015 -0.00199 0.00019 -0.00182 2.12865 A9 2.06123 -0.00014 0.00052 -0.00029 0.00020 2.06143 A10 2.09254 0.00020 -0.00179 -0.00014 -0.00200 2.09054 A11 2.09393 -0.00062 0.00044 0.00021 0.00030 2.09423 A12 1.74013 -0.00077 -0.00002 -0.00052 -0.00052 1.73961 A13 2.00752 0.00002 0.00030 -0.00012 0.00011 2.00763 A14 1.63449 -0.00036 0.00336 0.00067 0.00397 1.63847 A15 1.24370 -0.00194 -0.00101 -0.00044 -0.00166 1.24204 A16 1.22729 -0.00209 0.00093 0.00048 0.00155 1.22884 A17 0.68416 0.00019 -0.00076 -0.00018 -0.00082 0.68335 A18 1.63277 0.00084 0.00350 0.00103 0.00438 1.63715 A19 1.73020 0.00056 0.00099 0.00017 0.00128 1.73148 A20 1.74067 -0.00028 -0.00053 -0.00040 -0.00093 1.73973 A21 2.16077 -0.00005 -0.00037 -0.00036 -0.00093 2.15984 A22 2.00807 -0.00019 -0.00041 -0.00020 -0.00076 2.00732 A23 2.09283 -0.00022 -0.00247 0.00029 -0.00216 2.09067 A24 2.09388 -0.00007 0.00128 -0.00042 0.00084 2.09472 A25 2.06123 0.00005 -0.00014 0.00016 0.00001 2.06123 A26 2.13007 -0.00006 -0.00093 -0.00024 -0.00110 2.12897 A27 2.06071 0.00002 0.00073 -0.00005 0.00066 2.06137 A28 1.73772 0.00024 0.00025 0.00048 0.00077 1.73849 A29 1.64020 0.00003 -0.00060 -0.00032 -0.00096 1.63924 A30 1.73095 -0.00018 -0.00022 0.00006 -0.00018 1.73077 A31 2.09067 -0.00005 -0.00127 0.00062 -0.00055 2.09012 A32 2.09447 0.00000 0.00138 -0.00064 0.00082 2.09529 A33 2.00741 0.00000 -0.00018 -0.00008 -0.00015 2.00726 D1 2.92470 -0.00016 0.00276 0.00006 0.00282 2.92752 D2 -0.48899 -0.00002 0.00184 -0.00048 0.00133 -0.48767 D3 0.25099 0.00007 0.00091 0.00000 0.00091 0.25190 D4 3.12048 0.00022 -0.00001 -0.00055 -0.00058 3.11990 D5 -1.60733 -0.00011 0.00122 -0.00045 0.00078 -1.60654 D6 1.26216 0.00004 0.00030 -0.00099 -0.00071 1.26145 D7 1.15008 0.00003 -0.00170 0.00186 0.00012 1.15020 D8 -3.01932 0.00003 -0.00305 0.00251 -0.00054 -3.01986 D9 -0.99223 0.00001 -0.00330 0.00237 -0.00092 -0.99316 D10 -3.10540 -0.00006 -0.00218 0.00153 -0.00069 -3.10610 D11 -0.99161 -0.00006 -0.00354 0.00218 -0.00135 -0.99297 D12 1.03548 -0.00007 -0.00379 0.00204 -0.00174 1.03373 D13 -0.96425 0.00008 -0.00070 0.00190 0.00113 -0.96312 D14 1.14954 0.00008 -0.00206 0.00255 0.00047 1.15001 D15 -3.10656 0.00006 -0.00231 0.00242 0.00008 -3.10647 D16 0.48762 -0.00023 0.00213 -0.00026 0.00185 0.48947 D17 -3.11686 -0.00119 -0.00164 -0.00042 -0.00198 -3.11883 D18 -1.25682 0.00062 -0.00137 -0.00070 -0.00199 -1.25881 D19 -2.92626 -0.00006 0.00133 -0.00077 0.00051 -2.92574 D20 -0.24755 -0.00102 -0.00243 -0.00092 -0.00332 -0.25086 D21 1.61249 0.00079 -0.00217 -0.00120 -0.00333 1.60916 D22 1.50092 -0.00007 0.00006 -0.00075 -0.00105 1.49987 D23 2.22705 0.00067 -0.00091 -0.00092 -0.00184 2.22521 D24 -2.08208 -0.00092 -0.00413 -0.00090 -0.00525 -2.08734 D25 -1.35596 -0.00019 -0.00510 -0.00108 -0.00604 -1.36200 D26 -1.16227 0.00005 0.00419 0.00151 0.00555 -1.15672 D27 3.09484 -0.00002 0.00381 0.00147 0.00521 3.10005 D28 0.95251 -0.00003 0.00233 0.00198 0.00420 0.95671 D29 3.00613 0.00007 0.00522 0.00159 0.00675 3.01288 D30 0.98005 0.00000 0.00484 0.00155 0.00641 0.98646 D31 -1.16228 -0.00001 0.00336 0.00206 0.00541 -1.15688 D32 1.61437 -0.00010 -0.00181 -0.00163 -0.00331 1.61106 D33 -1.25627 -0.00016 -0.00064 -0.00109 -0.00159 -1.25786 D34 1.63729 0.00005 -0.00274 -0.00263 -0.00550 1.63179 D35 -1.23335 -0.00001 -0.00157 -0.00209 -0.00377 -1.23712 D36 -2.92601 0.00066 0.00133 -0.00057 0.00071 -2.92529 D37 0.48654 0.00060 0.00250 -0.00003 0.00244 0.48898 D38 -0.24523 -0.00057 -0.00318 -0.00142 -0.00454 -0.24977 D39 -3.11588 -0.00063 -0.00201 -0.00088 -0.00282 -3.11869 D40 1.26163 0.00022 -0.00028 -0.00063 -0.00095 1.26068 D41 -0.48759 0.00004 0.00065 -0.00072 -0.00013 -0.48772 D42 3.12043 0.00016 0.00007 -0.00047 -0.00038 3.12005 D43 -1.60909 0.00016 0.00100 -0.00012 0.00088 -1.60822 D44 2.92488 -0.00002 0.00193 -0.00021 0.00170 2.92657 D45 0.24971 0.00010 0.00135 0.00004 0.00144 0.25116 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009511 0.001800 NO RMS Displacement 0.002282 0.001200 NO Predicted change in Energy=-3.639602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481612 -2.713721 -0.031781 2 1 0 1.505106 -2.703118 -1.104356 3 1 0 2.438218 -2.832643 0.442346 4 6 0 0.330802 -3.104242 0.625004 5 1 0 0.391493 -3.299188 1.681420 6 6 0 -0.921172 -2.946301 0.063176 7 1 0 -1.030613 -2.950123 -1.004082 8 1 0 -1.796746 -3.242018 0.610910 9 6 0 -1.126471 -0.761961 0.225947 10 1 0 -1.153838 -0.772806 1.298345 11 1 0 -2.081337 -0.643031 -0.251550 12 6 0 0.026200 -0.371053 -0.427133 13 1 0 -0.031719 -0.174036 -1.483339 14 6 0 1.276776 -0.529840 0.137654 15 1 0 1.382892 -0.528806 1.205306 16 1 0 2.154301 -0.232958 -0.406214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072884 0.000000 3 H 1.074259 1.811011 0.000000 4 C 1.381389 2.128515 2.132682 0.000000 5 H 2.113336 3.058754 2.437632 1.075966 0.000000 6 C 2.415881 2.703533 3.382630 1.381317 2.113370 7 H 2.704169 2.549693 3.760152 2.128644 3.058783 8 H 3.382274 3.759624 4.258042 2.132051 2.436729 9 C 3.267703 3.530296 4.128142 2.787323 3.295472 10 H 3.532985 4.070511 4.228301 2.844844 2.986202 11 H 4.126822 4.223009 5.069740 3.555885 4.111743 12 C 2.786148 2.843294 3.554328 2.944503 3.626763 13 H 3.293508 2.983574 4.108167 3.628035 4.467816 14 C 2.200001 2.513535 2.597053 2.785664 3.291843 15 H 2.512765 3.174446 2.646410 2.841922 2.980701 16 H 2.597479 2.647743 2.749367 3.554269 4.107003 6 7 8 9 10 6 C 0.000000 7 H 1.072861 0.000000 8 H 1.074286 1.811176 0.000000 9 C 2.199996 2.512014 2.597720 0.000000 10 H 2.510749 3.171287 2.642518 1.072803 0.000000 11 H 2.598093 2.644428 2.753100 1.074205 1.810876 12 C 2.787440 2.846283 3.555714 1.381293 2.128655 13 H 3.296709 2.989002 4.112628 2.113242 3.058667 14 C 3.267386 3.533465 4.126308 2.416044 2.704464 15 H 3.529513 4.070526 4.221958 2.703777 2.550136 16 H 4.128086 4.228960 5.069492 3.382740 3.760418 11 12 13 14 15 11 H 0.000000 12 C 2.132255 0.000000 13 H 2.436840 1.075984 0.000000 14 C 3.382486 1.381354 2.113380 0.000000 15 H 3.759835 2.128463 3.058725 1.072913 0.000000 16 H 4.258251 2.132679 2.437694 1.074235 1.810965 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 1.070607 -1.207280 0.255459 2 1 0 0.894851 -1.272444 1.311841 3 1 0 1.358641 -2.129195 -0.214801 4 6 0 1.440228 0.000019 -0.304938 5 1 0 1.803111 -0.001343 -1.317863 6 6 0 1.070177 1.208598 0.252227 7 1 0 0.895938 1.277247 1.308617 8 1 0 1.357527 2.128841 -0.221770 9 6 0 -1.071255 1.207836 -0.252008 10 1 0 -0.895681 1.276869 -1.308092 11 1 0 -1.359647 2.127891 0.221538 12 6 0 -1.440488 -0.001210 0.304629 13 1 0 -1.805090 -0.002797 1.316955 14 6 0 -1.069285 -1.208205 -0.255291 15 1 0 -0.892582 -1.273263 -1.311551 16 1 0 -1.356977 -2.130354 0.214661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618707 3.6639271 2.3301341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7229698786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000120 -0.000250 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615184547 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001108264 0.011249853 0.001013790 2 1 0.000022701 0.000015467 -0.000013096 3 1 -0.000008526 -0.000020139 -0.000006967 4 6 0.000046686 0.000022045 -0.000142780 5 1 -0.000004026 -0.000010374 0.000009837 6 6 -0.001017979 0.011126381 0.000910806 7 1 -0.000010581 -0.000028334 -0.000017573 8 1 -0.000037677 0.000027796 -0.000082392 9 6 0.001131188 -0.011231554 -0.000823277 10 1 0.000000780 0.000079356 0.000065024 11 1 -0.000048018 -0.000010437 0.000011168 12 6 -0.000001682 0.000062292 0.000023686 13 1 0.000017697 -0.000035903 -0.000009246 14 6 0.000993574 -0.011271183 -0.000914313 15 1 0.000027966 0.000007587 -0.000011200 16 1 -0.000003841 0.000017146 -0.000013468 ------------------------------------------------------------------- Cartesian Forces: Max 0.011271183 RMS 0.003264394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011512679 RMS 0.001469700 Search for a local minimum. Step number 9 out of a maximum of 100 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 5 6 7 8 9 DE= -6.41D-06 DEPred=-3.64D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 2.0656D+00 7.6134D-02 Trust test= 1.76D+00 RLast= 2.54D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00783 0.00838 0.01556 0.02298 0.02390 Eigenvalues --- 0.03419 0.03736 0.03926 0.04347 0.04862 Eigenvalues --- 0.05509 0.06226 0.06520 0.06952 0.07908 Eigenvalues --- 0.07949 0.08068 0.08212 0.08785 0.09219 Eigenvalues --- 0.12641 0.13274 0.14435 0.15374 0.15460 Eigenvalues --- 0.20559 0.32983 0.33653 0.34934 0.36297 Eigenvalues --- 0.36542 0.36672 0.36759 0.36923 0.36969 Eigenvalues --- 0.37281 0.39635 0.43110 0.47681 0.56293 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.77112790D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24428 -0.26122 -0.00147 0.02473 -0.00632 Iteration 1 RMS(Cart)= 0.00111509 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00001 0.00004 0.00002 0.00006 2.02752 R2 2.03006 -0.00001 -0.00001 -0.00003 -0.00003 2.03002 R3 2.61045 0.00000 -0.00013 -0.00009 -0.00022 2.61023 R4 4.15740 -0.01151 0.00000 0.00000 0.00000 4.15740 R5 2.03328 0.00001 -0.00005 0.00007 0.00002 2.03330 R6 2.61031 0.00010 0.00025 -0.00005 0.00020 2.61051 R7 2.02741 0.00002 0.00001 0.00007 0.00008 2.02749 R8 2.03011 0.00099 -0.00008 0.00005 -0.00004 2.03007 R9 4.15739 -0.00705 0.00000 0.00000 0.00000 4.15739 R10 4.90898 -0.00215 -0.00027 -0.00027 -0.00054 4.90844 R11 4.99364 -0.00093 0.00221 0.00121 0.00343 4.99707 R12 5.20261 -0.00095 -0.00066 -0.00127 -0.00193 5.20068 R13 2.02730 0.00037 0.00003 0.00017 0.00020 2.02750 R14 2.02995 0.00048 -0.00007 0.00017 0.00010 2.03006 R15 2.61027 -0.00007 0.00025 -0.00006 0.00020 2.61046 R16 2.03332 0.00000 0.00003 -0.00002 0.00001 2.03332 R17 2.61038 -0.00016 0.00000 -0.00015 -0.00015 2.61023 R18 2.02751 -0.00001 0.00007 -0.00006 0.00000 2.02751 R19 2.03001 0.00001 0.00000 0.00002 0.00003 2.03004 A1 2.00735 0.00005 -0.00022 0.00003 -0.00018 2.00717 A2 2.09019 -0.00011 -0.00023 0.00025 0.00002 2.09021 A3 1.64007 -0.00031 -0.00046 -0.00023 -0.00068 1.63939 A4 2.09521 -0.00005 0.00043 -0.00030 0.00013 2.09534 A5 1.73028 -0.00026 0.00013 0.00008 0.00020 1.73048 A6 1.73802 0.00077 0.00030 0.00020 0.00050 1.73852 A7 2.06127 -0.00004 0.00018 -0.00011 0.00008 2.06134 A8 2.12865 0.00025 -0.00022 0.00026 0.00004 2.12869 A9 2.06143 -0.00015 -0.00005 -0.00012 -0.00016 2.06127 A10 2.09054 0.00024 -0.00036 0.00006 -0.00031 2.09024 A11 2.09423 -0.00066 0.00007 0.00044 0.00050 2.09473 A12 1.73961 -0.00077 -0.00007 -0.00037 -0.00044 1.73917 A13 2.00763 0.00001 0.00005 -0.00031 -0.00026 2.00737 A14 1.63847 -0.00046 0.00078 0.00012 0.00090 1.63937 A15 1.24204 -0.00203 -0.00020 -0.00013 -0.00033 1.24170 A16 1.22884 -0.00222 0.00050 0.00042 0.00092 1.22976 A17 0.68335 0.00025 -0.00015 0.00010 -0.00005 0.68330 A18 1.63715 0.00075 0.00091 0.00043 0.00133 1.63848 A19 1.73148 0.00050 0.00026 -0.00024 0.00002 1.73150 A20 1.73973 -0.00015 -0.00011 -0.00025 -0.00036 1.73938 A21 2.15984 0.00010 -0.00007 -0.00018 -0.00025 2.15959 A22 2.00732 -0.00015 -0.00028 0.00003 -0.00025 2.00707 A23 2.09067 -0.00021 -0.00045 0.00012 -0.00033 2.09034 A24 2.09472 -0.00012 0.00026 -0.00012 0.00014 2.09486 A25 2.06123 0.00009 0.00001 -0.00003 -0.00002 2.06121 A26 2.12897 -0.00009 -0.00012 0.00002 -0.00010 2.12888 A27 2.06137 0.00003 -0.00004 0.00000 -0.00004 2.06133 A28 1.73849 0.00015 0.00033 0.00005 0.00038 1.73887 A29 1.63924 0.00007 -0.00007 -0.00018 -0.00025 1.63899 A30 1.73077 -0.00017 0.00025 -0.00011 0.00014 1.73091 A31 2.09012 -0.00005 -0.00012 0.00024 0.00012 2.09024 A32 2.09529 0.00002 0.00003 -0.00014 -0.00012 2.09518 A33 2.00726 0.00000 -0.00015 0.00001 -0.00013 2.00713 D1 2.92752 -0.00022 0.00031 -0.00045 -0.00013 2.92739 D2 -0.48767 -0.00001 -0.00005 -0.00032 -0.00037 -0.48803 D3 0.25190 0.00003 0.00039 -0.00041 -0.00001 0.25189 D4 3.11990 0.00024 0.00004 -0.00028 -0.00024 3.11965 D5 -1.60654 -0.00014 -0.00010 -0.00053 -0.00063 -1.60717 D6 1.26145 0.00007 -0.00046 -0.00040 -0.00086 1.26059 D7 1.15020 0.00006 0.00043 0.00130 0.00173 1.15193 D8 -3.01986 0.00005 0.00035 0.00151 0.00186 -3.01799 D9 -0.99316 0.00004 0.00022 0.00147 0.00169 -0.99146 D10 -3.10610 0.00000 0.00013 0.00130 0.00143 -3.10467 D11 -0.99297 -0.00001 0.00005 0.00151 0.00156 -0.99140 D12 1.03373 -0.00001 -0.00008 0.00147 0.00139 1.03513 D13 -0.96312 0.00010 0.00072 0.00106 0.00178 -0.96134 D14 1.15001 0.00009 0.00064 0.00128 0.00191 1.15192 D15 -3.10647 0.00008 0.00051 0.00123 0.00174 -3.10473 D16 0.48947 -0.00032 0.00049 -0.00043 0.00006 0.48953 D17 -3.11883 -0.00129 -0.00011 -0.00007 -0.00017 -3.11901 D18 -1.25881 0.00063 -0.00030 -0.00036 -0.00066 -1.25947 D19 -2.92574 -0.00010 0.00016 -0.00030 -0.00014 -2.92588 D20 -0.25086 -0.00106 -0.00044 0.00006 -0.00037 -0.25124 D21 1.60916 0.00086 -0.00062 -0.00023 -0.00086 1.60830 D22 1.49987 -0.00004 -0.00028 -0.00061 -0.00090 1.49897 D23 2.22521 0.00078 -0.00047 -0.00053 -0.00101 2.22420 D24 -2.08734 -0.00090 -0.00097 -0.00018 -0.00115 -2.08848 D25 -1.36200 -0.00008 -0.00116 -0.00010 -0.00125 -1.36325 D26 -1.15672 0.00000 0.00120 0.00070 0.00190 -1.15482 D27 3.10005 -0.00008 0.00125 0.00061 0.00186 3.10191 D28 0.95671 -0.00006 0.00093 0.00088 0.00181 0.95852 D29 3.01288 0.00000 0.00140 0.00068 0.00208 3.01496 D30 0.98646 -0.00008 0.00145 0.00059 0.00204 0.98851 D31 -1.15688 -0.00006 0.00113 0.00086 0.00199 -1.15489 D32 1.61106 -0.00010 -0.00076 -0.00078 -0.00154 1.60952 D33 -1.25786 -0.00021 -0.00013 -0.00073 -0.00086 -1.25871 D34 1.63179 0.00007 -0.00121 -0.00136 -0.00258 1.62921 D35 -1.23712 -0.00004 -0.00058 -0.00132 -0.00190 -1.23902 D36 -2.92529 0.00064 0.00012 -0.00039 -0.00027 -2.92556 D37 0.48898 0.00053 0.00076 -0.00034 0.00041 0.48939 D38 -0.24977 -0.00056 -0.00110 -0.00030 -0.00139 -0.25116 D39 -3.11869 -0.00067 -0.00046 -0.00025 -0.00071 -3.11940 D40 1.26068 0.00025 -0.00060 -0.00017 -0.00077 1.25991 D41 -0.48772 0.00009 -0.00069 -0.00005 -0.00074 -0.48846 D42 3.12005 0.00015 -0.00008 -0.00032 -0.00039 3.11966 D43 -1.60822 0.00013 0.00003 -0.00011 -0.00009 -1.60831 D44 2.92657 -0.00003 -0.00007 0.00001 -0.00006 2.92651 D45 0.25116 0.00003 0.00055 -0.00027 0.00029 0.25144 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004150 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-4.763246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481727 -2.713757 -0.030814 2 1 0 1.506183 -2.703223 -1.103400 3 1 0 2.437993 -2.832528 0.443996 4 6 0 0.330505 -3.104390 0.624936 5 1 0 0.390253 -3.299387 1.681409 6 6 0 -0.921152 -2.946327 0.062177 7 1 0 -1.029493 -2.950007 -1.005234 8 1 0 -1.797409 -3.242165 0.608714 9 6 0 -1.126323 -0.762128 0.226991 10 1 0 -1.152625 -0.772441 1.299527 11 1 0 -2.081755 -0.642790 -0.249393 12 6 0 0.025869 -0.371092 -0.427077 13 1 0 -0.032799 -0.174766 -1.483375 14 6 0 1.276785 -0.529744 0.136798 15 1 0 1.383878 -0.527984 1.204352 16 1 0 2.153864 -0.233117 -0.407955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072916 0.000000 3 H 1.074242 1.810918 0.000000 4 C 1.381273 2.128450 2.132640 0.000000 5 H 2.113289 3.058737 2.437701 1.075978 0.000000 6 C 2.415898 2.703632 3.382690 1.381423 2.113374 7 H 2.703985 2.549548 3.759991 2.128587 3.058725 8 H 3.382446 3.759722 4.258352 2.132431 2.437173 9 C 3.267605 3.530989 4.127711 2.786916 3.294392 10 H 3.532468 4.070779 4.227107 2.844774 2.985258 11 H 4.127357 4.224690 5.069897 3.555689 4.110514 12 C 2.786508 2.843867 3.554684 2.944564 3.626762 13 H 3.293963 2.984282 4.108925 3.627624 4.467447 14 C 2.200001 2.512911 2.597227 2.786131 3.292823 15 H 2.512531 3.173696 2.645794 2.843095 2.982542 16 H 2.597610 2.646613 2.750180 3.554675 4.108258 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074267 1.811043 0.000000 9 C 2.199996 2.512881 2.597432 0.000000 10 H 2.512050 3.173150 2.644335 1.072909 0.000000 11 H 2.598144 2.646091 2.752081 1.074259 1.810869 12 C 2.787123 2.845850 3.555315 1.381398 2.128636 13 H 3.295368 2.987303 4.110915 2.113324 3.058720 14 C 3.267471 3.532822 4.126815 2.416002 2.704233 15 H 3.530738 4.070974 4.223997 2.703917 2.550033 16 H 4.127742 4.227529 5.069570 3.382696 3.760217 11 12 13 14 15 11 H 0.000000 12 C 2.132480 0.000000 13 H 2.437207 1.075988 0.000000 14 C 3.382560 1.381274 2.113286 0.000000 15 H 3.759942 2.128465 3.058694 1.072914 0.000000 16 H 4.258337 2.132549 2.437504 1.074249 1.810900 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 1.070572 -1.207593 0.254417 2 1 0 0.895084 -1.273660 1.310820 3 1 0 1.358305 -2.129219 -0.216553 4 6 0 1.440267 0.000009 -0.304990 5 1 0 1.803001 -0.000490 -1.317982 6 6 0 1.070271 1.208304 0.253091 7 1 0 0.896109 1.275888 1.309602 8 1 0 1.357606 2.129132 -0.219735 9 6 0 -1.070746 1.207903 -0.252906 10 1 0 -0.895669 1.275782 -1.309255 11 1 0 -1.359196 2.128585 0.219508 12 6 0 -1.440474 -0.000639 0.304754 13 1 0 -1.804377 -0.001336 1.317338 14 6 0 -1.069800 -1.208098 -0.254318 15 1 0 -0.893856 -1.274250 -1.310637 16 1 0 -1.357549 -2.129751 0.216603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617937 3.6638352 2.3301070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7204944484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000041 0.000100 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185207 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001071330 0.011198103 0.000868383 2 1 0.000013106 0.000001851 0.000005531 3 1 -0.000005368 -0.000010920 0.000016529 4 6 -0.000051407 0.000019160 -0.000055657 5 1 0.000006061 -0.000012180 0.000003414 6 6 -0.000983224 0.011215145 0.000902110 7 1 -0.000018509 0.000015701 -0.000000884 8 1 -0.000008951 -0.000000794 -0.000034936 9 6 0.001111287 -0.011210342 -0.000834518 10 1 0.000003854 0.000012006 -0.000000982 11 1 -0.000002029 -0.000026818 -0.000000235 12 6 -0.000040960 -0.000012725 0.000007679 13 1 0.000007693 -0.000011940 -0.000003198 14 6 0.001031114 -0.011173485 -0.000853997 15 1 0.000011737 0.000000473 -0.000007145 16 1 -0.000003076 -0.000003235 -0.000012094 ------------------------------------------------------------------- Cartesian Forces: Max 0.011215145 RMS 0.003256768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011469929 RMS 0.001469993 Search for a local minimum. Step number 10 out of a maximum of 100 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 5 6 7 8 9 10 DE= -6.59D-07 DEPred=-4.76D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 9.74D-03 DXMaxT set to 1.23D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00558 0.00820 0.01630 0.02247 0.02390 Eigenvalues --- 0.03382 0.03582 0.04103 0.04234 0.04812 Eigenvalues --- 0.05673 0.06090 0.06511 0.06951 0.07907 Eigenvalues --- 0.07969 0.08113 0.08213 0.08755 0.09269 Eigenvalues --- 0.12607 0.13217 0.14456 0.15364 0.15471 Eigenvalues --- 0.20509 0.32961 0.33734 0.34961 0.36309 Eigenvalues --- 0.36539 0.36693 0.36756 0.36917 0.36966 Eigenvalues --- 0.37323 0.40326 0.43099 0.47706 0.56265 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.66351444D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72352 -0.82987 0.08242 0.03524 -0.01131 Iteration 1 RMS(Cart)= 0.00076091 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02752 -0.00001 0.00003 -0.00004 -0.00001 2.02751 R2 2.03002 0.00000 -0.00002 0.00003 0.00002 2.03004 R3 2.61023 0.00005 -0.00008 0.00003 -0.00004 2.61018 R4 4.15740 -0.01147 0.00000 0.00000 0.00000 4.15740 R5 2.03330 0.00001 0.00004 -0.00002 0.00003 2.03333 R6 2.61051 0.00005 -0.00007 -0.00008 -0.00015 2.61036 R7 2.02749 0.00000 0.00004 -0.00001 0.00002 2.02751 R8 2.03007 0.00099 0.00002 -0.00005 -0.00003 2.03004 R9 4.15739 -0.00709 0.00000 0.00000 0.00000 4.15739 R10 4.90844 -0.00214 0.00010 -0.00003 0.00006 4.90850 R11 4.99707 -0.00098 0.00154 0.00025 0.00179 4.99886 R12 5.20068 -0.00095 -0.00057 -0.00068 -0.00125 5.19943 R13 2.02750 0.00033 0.00013 -0.00012 0.00001 2.02751 R14 2.03006 0.00044 0.00010 -0.00009 0.00001 2.03007 R15 2.61046 -0.00011 -0.00007 -0.00001 -0.00008 2.61039 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R17 2.61023 -0.00013 -0.00007 0.00006 -0.00001 2.61022 R18 2.02751 -0.00001 -0.00003 0.00001 -0.00001 2.02750 R19 2.03004 0.00000 0.00003 -0.00001 0.00002 2.03006 A1 2.00717 0.00006 -0.00008 0.00004 -0.00005 2.00712 A2 2.09021 -0.00010 0.00014 0.00001 0.00015 2.09036 A3 1.63939 -0.00029 -0.00028 -0.00006 -0.00034 1.63905 A4 2.09534 -0.00007 -0.00016 -0.00008 -0.00024 2.09510 A5 1.73048 -0.00027 0.00025 0.00000 0.00025 1.73073 A6 1.73852 0.00076 0.00027 0.00012 0.00038 1.73891 A7 2.06134 -0.00004 -0.00008 0.00000 -0.00008 2.06127 A8 2.12869 0.00023 0.00024 -0.00007 0.00017 2.12886 A9 2.06127 -0.00013 -0.00013 0.00007 -0.00006 2.06121 A10 2.09024 0.00026 0.00002 0.00008 0.00011 2.09034 A11 2.09473 -0.00071 0.00026 -0.00005 0.00021 2.09494 A12 1.73917 -0.00076 -0.00023 0.00001 -0.00022 1.73895 A13 2.00737 0.00004 -0.00023 0.00001 -0.00022 2.00715 A14 1.63937 -0.00049 0.00008 -0.00012 -0.00005 1.63932 A15 1.24170 -0.00205 -0.00026 -0.00011 -0.00037 1.24134 A16 1.22976 -0.00226 0.00021 0.00010 0.00031 1.23007 A17 0.68330 0.00024 -0.00002 0.00001 -0.00001 0.68329 A18 1.63848 0.00074 0.00046 0.00004 0.00050 1.63898 A19 1.73150 0.00049 -0.00009 -0.00023 -0.00032 1.73118 A20 1.73938 -0.00013 -0.00014 -0.00011 -0.00025 1.73913 A21 2.15959 0.00011 -0.00013 -0.00011 -0.00024 2.15935 A22 2.00707 -0.00014 -0.00005 0.00002 -0.00003 2.00704 A23 2.09034 -0.00022 0.00005 -0.00004 0.00001 2.09035 A24 2.09486 -0.00012 -0.00009 0.00015 0.00006 2.09492 A25 2.06121 0.00008 -0.00001 0.00000 0.00000 2.06120 A26 2.12888 -0.00009 0.00004 -0.00003 0.00001 2.12889 A27 2.06133 0.00004 -0.00009 0.00002 -0.00007 2.06126 A28 1.73887 0.00012 0.00015 0.00001 0.00016 1.73903 A29 1.63899 0.00008 -0.00007 -0.00003 -0.00009 1.63889 A30 1.73091 -0.00017 0.00008 -0.00009 -0.00001 1.73090 A31 2.09024 -0.00005 0.00019 -0.00004 0.00016 2.09039 A32 2.09518 0.00003 -0.00021 0.00007 -0.00015 2.09503 A33 2.00713 0.00001 -0.00005 0.00002 -0.00003 2.00710 D1 2.92739 -0.00024 -0.00050 -0.00022 -0.00072 2.92667 D2 -0.48803 -0.00001 -0.00041 -0.00018 -0.00059 -0.48863 D3 0.25189 0.00001 -0.00021 -0.00017 -0.00038 0.25151 D4 3.11965 0.00023 -0.00012 -0.00013 -0.00025 3.11940 D5 -1.60717 -0.00014 -0.00063 -0.00022 -0.00085 -1.60802 D6 1.26059 0.00008 -0.00054 -0.00018 -0.00072 1.25987 D7 1.15193 0.00005 0.00118 0.00026 0.00145 1.15337 D8 -3.01799 0.00004 0.00139 0.00022 0.00161 -3.01638 D9 -0.99146 0.00003 0.00134 0.00022 0.00156 -0.98990 D10 -3.10467 0.00001 0.00108 0.00029 0.00136 -3.10331 D11 -0.99140 0.00000 0.00128 0.00025 0.00153 -0.98987 D12 1.03513 -0.00001 0.00123 0.00024 0.00147 1.03660 D13 -0.96134 0.00008 0.00106 0.00024 0.00130 -0.96004 D14 1.15192 0.00007 0.00127 0.00020 0.00147 1.15339 D15 -3.10473 0.00007 0.00121 0.00020 0.00141 -3.10332 D16 0.48953 -0.00034 -0.00021 -0.00018 -0.00039 0.48914 D17 -3.11901 -0.00132 -0.00016 -0.00005 -0.00021 -3.11922 D18 -1.25947 0.00063 -0.00017 -0.00006 -0.00022 -1.25969 D19 -2.92588 -0.00011 -0.00011 -0.00015 -0.00026 -2.92614 D20 -0.25124 -0.00108 -0.00006 -0.00002 -0.00008 -0.25132 D21 1.60830 0.00087 -0.00007 -0.00003 -0.00010 1.60820 D22 1.49897 -0.00002 -0.00029 -0.00006 -0.00036 1.49861 D23 2.22420 0.00080 -0.00030 -0.00005 -0.00035 2.22385 D24 -2.08848 -0.00088 -0.00019 0.00008 -0.00011 -2.08859 D25 -1.36325 -0.00006 -0.00020 0.00009 -0.00010 -1.36335 D26 -1.15482 0.00001 0.00061 0.00039 0.00100 -1.15382 D27 3.10191 -0.00008 0.00059 0.00039 0.00098 3.10289 D28 0.95852 -0.00006 0.00075 0.00034 0.00108 0.95961 D29 3.01496 0.00000 0.00061 0.00033 0.00094 3.01590 D30 0.98851 -0.00009 0.00059 0.00033 0.00092 0.98942 D31 -1.15489 -0.00007 0.00075 0.00028 0.00103 -1.15386 D32 1.60952 -0.00010 -0.00070 -0.00021 -0.00091 1.60861 D33 -1.25871 -0.00022 -0.00045 -0.00019 -0.00064 -1.25936 D34 1.62921 0.00009 -0.00117 -0.00036 -0.00153 1.62769 D35 -1.23902 -0.00003 -0.00093 -0.00033 -0.00126 -1.24028 D36 -2.92556 0.00064 -0.00022 -0.00024 -0.00047 -2.92603 D37 0.48939 0.00051 0.00002 -0.00022 -0.00020 0.48919 D38 -0.25116 -0.00055 -0.00046 0.00008 -0.00038 -0.25154 D39 -3.11940 -0.00067 -0.00022 0.00010 -0.00012 -3.11951 D40 1.25991 0.00026 -0.00037 -0.00004 -0.00041 1.25950 D41 -0.48846 0.00011 -0.00043 -0.00001 -0.00044 -0.48889 D42 3.11966 0.00014 -0.00024 -0.00013 -0.00037 3.11929 D43 -1.60831 0.00013 -0.00014 -0.00002 -0.00015 -1.60846 D44 2.92651 -0.00002 -0.00020 0.00002 -0.00018 2.92633 D45 0.25144 0.00001 -0.00001 -0.00010 -0.00011 0.25133 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002704 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-7.962629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481806 -2.713694 -0.030180 2 1 0 1.507187 -2.703302 -1.102739 3 1 0 2.437677 -2.832546 0.445427 4 6 0 0.330224 -3.104467 0.624806 5 1 0 0.389488 -3.299891 1.681242 6 6 0 -0.921142 -2.946273 0.061627 7 1 0 -1.029125 -2.949268 -1.005834 8 1 0 -1.797712 -3.242398 0.607471 9 6 0 -1.126189 -0.762152 0.227649 10 1 0 -1.151902 -0.772463 1.300202 11 1 0 -2.081912 -0.642900 -0.248185 12 6 0 0.025610 -0.371145 -0.427042 13 1 0 -0.033553 -0.175247 -1.483395 14 6 0 1.276825 -0.529594 0.136217 15 1 0 1.384683 -0.527258 1.203685 16 1 0 2.153537 -0.233247 -0.409299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072909 0.000000 3 H 1.074252 1.810893 0.000000 4 C 1.381249 2.128517 2.132481 0.000000 5 H 2.113232 3.058712 2.437361 1.075993 0.000000 6 C 2.415923 2.703990 3.382588 1.381345 2.113280 7 H 2.704103 2.550052 3.760119 2.128592 3.058722 8 H 3.382509 3.760026 4.258257 2.132472 2.437239 9 C 3.267511 3.531665 4.127359 2.786631 3.293983 10 H 3.531956 4.070997 4.226069 2.844486 2.984789 11 H 4.127445 4.225772 5.069747 3.555253 4.109758 12 C 2.786672 2.844396 3.554963 2.944524 3.626957 13 H 3.294216 2.984935 4.109570 3.627281 4.467358 14 C 2.200000 2.512585 2.597456 2.786529 3.293784 15 H 2.512441 3.173289 2.645393 2.844115 2.984287 16 H 2.597609 2.645713 2.750936 3.554961 4.109323 6 7 8 9 10 6 C 0.000000 7 H 1.072913 0.000000 8 H 1.074249 1.810913 0.000000 9 C 2.199998 2.512843 2.597465 0.000000 10 H 2.512522 3.173541 2.645283 1.072911 0.000000 11 H 2.597864 2.646078 2.751419 1.074265 1.810858 12 C 2.786830 2.845028 3.555110 1.381356 2.128606 13 H 3.294464 2.985703 4.109913 2.113286 3.058722 14 C 3.267562 3.532210 4.127246 2.415971 2.704175 15 H 3.531680 4.071189 4.225528 2.704126 2.550236 16 H 4.127461 4.226342 5.069633 3.382609 3.760197 11 12 13 14 15 11 H 0.000000 12 C 2.132484 0.000000 13 H 2.437256 1.075991 0.000000 14 C 3.382560 1.381270 2.113242 0.000000 15 H 3.760130 2.128549 3.058709 1.072906 0.000000 16 H 4.258263 2.132465 2.437296 1.074260 1.810883 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 1.070307 -1.207975 0.253770 2 1 0 0.895061 -1.274891 1.310154 3 1 0 1.357941 -2.129251 -0.217964 4 6 0 1.440300 -0.000134 -0.304867 5 1 0 1.803376 -0.000219 -1.317753 6 6 0 1.070484 1.207948 0.253601 7 1 0 0.895719 1.275161 1.310049 8 1 0 1.358202 2.129006 -0.218501 9 6 0 -1.070266 1.208059 -0.253530 10 1 0 -0.895134 1.275299 -1.309913 11 1 0 -1.358314 2.129142 0.218361 12 6 0 -1.440421 -0.000008 0.304776 13 1 0 -1.803940 -0.000066 1.317500 14 6 0 -1.070358 -1.207912 -0.253729 15 1 0 -0.894957 -1.274937 -1.310075 16 1 0 -1.358228 -2.129121 0.218011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618260 3.6638768 2.3300954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7217901957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000004 0.000139 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185346 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032911 0.011195464 0.000832126 2 1 0.000000414 -0.000002152 0.000001308 3 1 -0.000001026 0.000000591 0.000004444 4 6 -0.000030920 -0.000002720 0.000009253 5 1 0.000002732 -0.000003398 -0.000002128 6 6 -0.001038884 0.011233057 0.000858637 7 1 -0.000001309 0.000013500 0.000003867 8 1 -0.000006183 -0.000004630 -0.000004138 9 6 0.001065124 -0.011199275 -0.000853014 10 1 0.000006654 -0.000004408 -0.000001324 11 1 0.000004059 -0.000019209 -0.000001706 12 6 -0.000024391 -0.000021740 -0.000003940 13 1 0.000001948 -0.000002063 -0.000000265 14 6 0.001059601 -0.011179082 -0.000842101 15 1 -0.000002633 0.000001421 0.000000042 16 1 -0.000002275 -0.000005357 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.011233057 RMS 0.003257007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011468771 RMS 0.001469919 Search for a local minimum. Step number 11 out of a maximum of 100 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 5 6 7 8 9 10 11 DE= -1.39D-07 DEPred=-7.96D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.36D-03 DXMaxT set to 1.23D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00472 0.00811 0.01463 0.02198 0.02392 Eigenvalues --- 0.03346 0.03433 0.03992 0.04315 0.05010 Eigenvalues --- 0.05417 0.06163 0.06506 0.06958 0.07909 Eigenvalues --- 0.07954 0.08082 0.08270 0.08741 0.09161 Eigenvalues --- 0.12628 0.13265 0.14607 0.15344 0.15457 Eigenvalues --- 0.20502 0.33117 0.33767 0.34926 0.36311 Eigenvalues --- 0.36541 0.36668 0.36758 0.36937 0.36960 Eigenvalues --- 0.37314 0.39314 0.43323 0.47694 0.56107 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.63315009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40574 -0.54521 0.13611 0.01008 -0.00672 Iteration 1 RMS(Cart)= 0.00018005 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02751 0.00000 -0.00002 0.00001 -0.00001 2.02750 R2 2.03004 0.00000 0.00001 -0.00001 0.00001 2.03005 R3 2.61018 0.00010 0.00000 0.00005 0.00005 2.61024 R4 4.15740 -0.01147 0.00000 0.00000 0.00000 4.15740 R5 2.03333 0.00000 0.00001 -0.00001 0.00000 2.03333 R6 2.61036 0.00010 -0.00006 0.00001 -0.00006 2.61031 R7 2.02751 0.00000 0.00000 -0.00001 -0.00001 2.02750 R8 2.03004 0.00101 0.00000 0.00002 0.00001 2.03005 R9 4.15739 -0.00709 0.00000 0.00000 0.00000 4.15740 R10 4.90850 -0.00214 0.00012 -0.00005 0.00008 4.90858 R11 4.99886 -0.00099 0.00032 0.00004 0.00036 4.99922 R12 5.19943 -0.00094 -0.00021 -0.00031 -0.00052 5.19891 R13 2.02751 0.00033 -0.00003 0.00003 0.00000 2.02751 R14 2.03007 0.00044 -0.00001 0.00000 -0.00001 2.03005 R15 2.61039 -0.00010 -0.00004 -0.00003 -0.00007 2.61031 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.61022 -0.00011 0.00000 0.00002 0.00002 2.61024 R18 2.02750 0.00000 -0.00001 0.00001 0.00000 2.02750 R19 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 A1 2.00712 0.00006 0.00002 -0.00001 0.00001 2.00713 A2 2.09036 -0.00010 0.00006 -0.00004 0.00003 2.09039 A3 1.63905 -0.00028 -0.00004 0.00000 -0.00004 1.63901 A4 2.09510 -0.00006 -0.00011 0.00004 -0.00007 2.09502 A5 1.73073 -0.00027 0.00003 0.00001 0.00004 1.73078 A6 1.73891 0.00075 0.00007 0.00000 0.00007 1.73898 A7 2.06127 -0.00003 -0.00003 0.00001 -0.00002 2.06124 A8 2.12886 0.00022 0.00005 -0.00002 0.00003 2.12888 A9 2.06121 -0.00013 0.00000 0.00001 0.00001 2.06122 A10 2.09034 0.00025 0.00007 -0.00004 0.00003 2.09037 A11 2.09494 -0.00072 0.00002 0.00004 0.00006 2.09500 A12 1.73895 -0.00076 -0.00004 0.00004 0.00000 1.73895 A13 2.00715 0.00006 -0.00005 0.00003 -0.00003 2.00713 A14 1.63932 -0.00048 -0.00012 -0.00006 -0.00018 1.63914 A15 1.24134 -0.00205 -0.00012 -0.00001 -0.00013 1.24121 A16 1.23007 -0.00227 -0.00001 0.00005 0.00004 1.23011 A17 0.68329 0.00024 0.00000 0.00003 0.00003 0.68332 A18 1.63898 0.00073 0.00004 0.00000 0.00004 1.63902 A19 1.73118 0.00049 -0.00013 -0.00010 -0.00023 1.73095 A20 1.73913 -0.00014 -0.00007 -0.00003 -0.00010 1.73902 A21 2.15935 0.00011 -0.00008 -0.00002 -0.00011 2.15924 A22 2.00704 -0.00013 0.00003 0.00003 0.00006 2.00710 A23 2.09035 -0.00022 0.00004 -0.00002 0.00002 2.09037 A24 2.09492 -0.00012 0.00001 0.00005 0.00005 2.09497 A25 2.06120 0.00007 0.00000 0.00003 0.00003 2.06124 A26 2.12889 -0.00008 0.00001 -0.00004 -0.00003 2.12886 A27 2.06126 0.00004 -0.00001 0.00000 0.00000 2.06125 A28 1.73903 0.00012 -0.00001 0.00001 0.00000 1.73903 A29 1.63889 0.00008 -0.00002 0.00006 0.00004 1.63893 A30 1.73090 -0.00018 -0.00006 -0.00001 -0.00007 1.73083 A31 2.09039 -0.00005 0.00004 -0.00004 0.00001 2.09040 A32 2.09503 0.00003 -0.00002 0.00000 -0.00002 2.09501 A33 2.00710 0.00001 0.00001 0.00001 0.00002 2.00712 D1 2.92667 -0.00023 -0.00023 -0.00004 -0.00027 2.92640 D2 -0.48863 -0.00001 -0.00015 -0.00006 -0.00021 -0.48884 D3 0.25151 0.00001 -0.00017 -0.00001 -0.00019 0.25132 D4 3.11940 0.00023 -0.00009 -0.00004 -0.00013 3.11927 D5 -1.60802 -0.00013 -0.00022 -0.00004 -0.00026 -1.60828 D6 1.25987 0.00009 -0.00014 -0.00007 -0.00021 1.25966 D7 1.15337 0.00004 0.00031 -0.00004 0.00027 1.15364 D8 -3.01638 0.00003 0.00035 -0.00006 0.00028 -3.01610 D9 -0.98990 0.00003 0.00035 -0.00004 0.00031 -0.98960 D10 -3.10331 0.00000 0.00033 -0.00005 0.00028 -3.10303 D11 -0.98987 -0.00001 0.00036 -0.00007 0.00029 -0.98958 D12 1.03660 -0.00001 0.00036 -0.00005 0.00032 1.03692 D13 -0.96004 0.00007 0.00024 -0.00001 0.00024 -0.95981 D14 1.15339 0.00006 0.00028 -0.00003 0.00025 1.15364 D15 -3.10332 0.00006 0.00028 0.00000 0.00028 -3.10304 D16 0.48914 -0.00035 -0.00017 -0.00003 -0.00020 0.48895 D17 -3.11922 -0.00132 -0.00010 0.00003 -0.00006 -3.11928 D18 -1.25969 0.00062 -0.00003 0.00004 0.00001 -1.25968 D19 -2.92614 -0.00011 -0.00010 -0.00005 -0.00015 -2.92629 D20 -0.25132 -0.00108 -0.00002 0.00001 -0.00001 -0.25133 D21 1.60820 0.00086 0.00005 0.00001 0.00006 1.60827 D22 1.49861 -0.00002 -0.00003 0.00000 -0.00002 1.49859 D23 2.22385 0.00080 -0.00001 0.00004 0.00003 2.22388 D24 -2.08859 -0.00089 0.00008 0.00004 0.00012 -2.08847 D25 -1.36335 -0.00007 0.00010 0.00007 0.00017 -1.36318 D26 -1.15382 0.00001 0.00016 0.00008 0.00024 -1.15358 D27 3.10289 -0.00008 0.00014 0.00006 0.00020 3.10309 D28 0.95961 -0.00007 0.00019 0.00005 0.00025 0.95986 D29 3.01590 0.00001 0.00012 0.00013 0.00025 3.01615 D30 0.98942 -0.00009 0.00010 0.00011 0.00021 0.98963 D31 -1.15386 -0.00007 0.00015 0.00011 0.00026 -1.15360 D32 1.60861 -0.00009 -0.00016 -0.00006 -0.00021 1.60840 D33 -1.25936 -0.00022 -0.00017 -0.00006 -0.00023 -1.25959 D34 1.62769 0.00011 -0.00027 -0.00010 -0.00037 1.62731 D35 -1.24028 -0.00002 -0.00028 -0.00011 -0.00039 -1.24067 D36 -2.92603 0.00064 -0.00015 -0.00008 -0.00023 -2.92626 D37 0.48919 0.00051 -0.00016 -0.00008 -0.00025 0.48894 D38 -0.25154 -0.00055 0.00004 0.00007 0.00011 -0.25143 D39 -3.11951 -0.00067 0.00003 0.00007 0.00010 -3.11942 D40 1.25950 0.00027 -0.00002 0.00007 0.00005 1.25955 D41 -0.48889 0.00011 0.00000 0.00000 0.00000 -0.48890 D42 3.11929 0.00014 -0.00010 0.00006 -0.00004 3.11925 D43 -1.60846 0.00013 -0.00003 0.00006 0.00003 -1.60843 D44 2.92633 -0.00003 -0.00001 -0.00001 -0.00002 2.92631 D45 0.25133 0.00001 -0.00011 0.00005 -0.00006 0.25127 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.268205D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3812 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0115 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3813 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0729 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.001 ! ! R9 R(6,9) 2.2 -DE/DX = -0.0071 ! ! R10 R(8,9) 2.5975 -DE/DX = -0.0021 ! ! R11 R(8,10) 2.6453 -DE/DX = -0.001 ! ! R12 R(8,11) 2.7514 -DE/DX = -0.0009 ! ! R13 R(9,10) 1.0729 -DE/DX = 0.0003 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0004 ! ! R15 R(9,12) 1.3814 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.076 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3813 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9995 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 119.7691 -DE/DX = -0.0001 ! ! A3 A(2,1,14) 93.9105 -DE/DX = -0.0003 ! ! A4 A(3,1,4) 120.0401 -DE/DX = -0.0001 ! ! A5 A(3,1,14) 99.1638 -DE/DX = -0.0003 ! ! A6 A(4,1,14) 99.6321 -DE/DX = 0.0007 ! ! A7 A(1,4,5) 118.1019 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.9746 -DE/DX = 0.0002 ! ! A9 A(5,4,6) 118.0985 -DE/DX = -0.0001 ! ! A10 A(4,6,7) 119.7678 -DE/DX = 0.0003 ! ! A11 A(4,6,8) 120.0314 -DE/DX = -0.0007 ! ! A12 A(4,6,9) 99.6344 -DE/DX = -0.0008 ! ! A13 A(7,6,8) 115.0015 -DE/DX = 0.0001 ! ! A14 A(7,6,9) 93.9262 -DE/DX = -0.0005 ! ! A15 A(6,8,10) 71.1233 -DE/DX = -0.002 ! ! A16 A(6,8,11) 70.4779 -DE/DX = -0.0023 ! ! A17 A(10,8,11) 39.1496 -DE/DX = 0.0002 ! ! A18 A(6,9,10) 93.9067 -DE/DX = 0.0007 ! ! A19 A(6,9,11) 99.1895 -DE/DX = 0.0005 ! ! A20 A(6,9,12) 99.6446 -DE/DX = -0.0001 ! ! A21 A(8,9,12) 123.7216 -DE/DX = 0.0001 ! ! A22 A(10,9,11) 114.9948 -DE/DX = -0.0001 ! ! A23 A(10,9,12) 119.7683 -DE/DX = -0.0002 ! ! A24 A(11,9,12) 120.0302 -DE/DX = -0.0001 ! ! A25 A(9,12,13) 118.0983 -DE/DX = 0.0001 ! ! A26 A(9,12,14) 121.9764 -DE/DX = -0.0001 ! ! A27 A(13,12,14) 118.1014 -DE/DX = 0.0 ! ! A28 A(1,14,12) 99.6391 -DE/DX = 0.0001 ! ! A29 A(1,14,15) 93.9018 -DE/DX = 0.0001 ! ! A30 A(1,14,16) 99.1732 -DE/DX = -0.0002 ! ! A31 A(12,14,15) 119.7707 -DE/DX = -0.0001 ! ! A32 A(12,14,16) 120.0362 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.9982 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.6859 -DE/DX = -0.0002 ! ! D2 D(2,1,4,6) -27.9962 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 14.4106 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.7285 -DE/DX = 0.0002 ! ! D5 D(14,1,4,5) -92.1328 -DE/DX = -0.0001 ! ! D6 D(14,1,4,6) 72.1851 -DE/DX = 0.0001 ! ! D7 D(2,1,14,12) 66.0834 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -172.8259 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.7173 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8063 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.7156 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 59.393 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -55.0064 -DE/DX = 0.0001 ! ! D14 D(4,1,14,15) 66.0843 -DE/DX = 0.0001 ! ! D15 D(4,1,14,16) -177.8072 -DE/DX = 0.0001 ! ! D16 D(1,4,6,7) 28.0259 -DE/DX = -0.0003 ! ! D17 D(1,4,6,8) -178.7179 -DE/DX = -0.0013 ! ! D18 D(1,4,6,9) -72.1751 -DE/DX = 0.0006 ! ! D19 D(5,4,6,7) -167.6556 -DE/DX = -0.0001 ! ! D20 D(5,4,6,8) -14.3995 -DE/DX = -0.0011 ! ! D21 D(5,4,6,9) 92.1433 -DE/DX = 0.0009 ! ! D22 D(4,6,8,10) 85.8642 -DE/DX = 0.0 ! ! D23 D(4,6,8,11) 127.4174 -DE/DX = 0.0008 ! ! D24 D(7,6,8,10) -119.6675 -DE/DX = -0.0009 ! ! D25 D(7,6,8,11) -78.1142 -DE/DX = -0.0001 ! ! D26 D(4,6,9,10) -66.1089 -DE/DX = 0.0 ! ! D27 D(4,6,9,11) 177.7825 -DE/DX = -0.0001 ! ! D28 D(4,6,9,12) 54.9815 -DE/DX = -0.0001 ! ! D29 D(7,6,9,10) 172.7984 -DE/DX = 0.0 ! ! D30 D(7,6,9,11) 56.6898 -DE/DX = -0.0001 ! ! D31 D(7,6,9,12) -66.1112 -DE/DX = -0.0001 ! ! D32 D(6,9,12,13) 92.1667 -DE/DX = -0.0001 ! ! D33 D(6,9,12,14) -72.1558 -DE/DX = -0.0002 ! ! D34 D(8,9,12,13) 93.2597 -DE/DX = 0.0001 ! ! D35 D(8,9,12,14) -71.0628 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) -167.6491 -DE/DX = 0.0006 ! ! D37 D(10,9,12,14) 28.0285 -DE/DX = 0.0005 ! ! D38 D(11,9,12,13) -14.4125 -DE/DX = -0.0005 ! ! D39 D(11,9,12,14) -178.7349 -DE/DX = -0.0007 ! ! D40 D(9,12,14,1) 72.1641 -DE/DX = 0.0003 ! ! D41 D(9,12,14,15) -28.0116 -DE/DX = 0.0001 ! ! D42 D(9,12,14,16) 178.7221 -DE/DX = 0.0001 ! ! D43 D(13,12,14,1) -92.1579 -DE/DX = 0.0001 ! ! D44 D(13,12,14,15) 167.6664 -DE/DX = 0.0 ! ! D45 D(13,12,14,16) 14.4001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481806 -2.713694 -0.030180 2 1 0 1.507187 -2.703302 -1.102739 3 1 0 2.437677 -2.832546 0.445427 4 6 0 0.330224 -3.104467 0.624806 5 1 0 0.389488 -3.299891 1.681242 6 6 0 -0.921142 -2.946273 0.061627 7 1 0 -1.029125 -2.949268 -1.005834 8 1 0 -1.797712 -3.242398 0.607471 9 6 0 -1.126189 -0.762152 0.227649 10 1 0 -1.151902 -0.772463 1.300202 11 1 0 -2.081912 -0.642900 -0.248185 12 6 0 0.025610 -0.371145 -0.427042 13 1 0 -0.033553 -0.175247 -1.483395 14 6 0 1.276825 -0.529594 0.136217 15 1 0 1.384683 -0.527258 1.203685 16 1 0 2.153537 -0.233247 -0.409299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072909 0.000000 3 H 1.074252 1.810893 0.000000 4 C 1.381249 2.128517 2.132481 0.000000 5 H 2.113232 3.058712 2.437361 1.075993 0.000000 6 C 2.415923 2.703990 3.382588 1.381345 2.113280 7 H 2.704103 2.550052 3.760119 2.128592 3.058722 8 H 3.382509 3.760026 4.258257 2.132472 2.437239 9 C 3.267511 3.531665 4.127359 2.786631 3.293983 10 H 3.531956 4.070997 4.226069 2.844486 2.984789 11 H 4.127445 4.225772 5.069747 3.555253 4.109758 12 C 2.786672 2.844396 3.554963 2.944524 3.626957 13 H 3.294216 2.984935 4.109570 3.627281 4.467358 14 C 2.200000 2.512585 2.597456 2.786529 3.293784 15 H 2.512441 3.173289 2.645393 2.844115 2.984287 16 H 2.597609 2.645713 2.750936 3.554961 4.109323 6 7 8 9 10 6 C 0.000000 7 H 1.072913 0.000000 8 H 1.074249 1.810913 0.000000 9 C 2.199998 2.512843 2.597465 0.000000 10 H 2.512522 3.173541 2.645283 1.072911 0.000000 11 H 2.597864 2.646078 2.751419 1.074265 1.810858 12 C 2.786830 2.845028 3.555110 1.381356 2.128606 13 H 3.294464 2.985703 4.109913 2.113286 3.058722 14 C 3.267562 3.532210 4.127246 2.415971 2.704175 15 H 3.531680 4.071189 4.225528 2.704126 2.550236 16 H 4.127461 4.226342 5.069633 3.382609 3.760197 11 12 13 14 15 11 H 0.000000 12 C 2.132484 0.000000 13 H 2.437256 1.075991 0.000000 14 C 3.382560 1.381270 2.113242 0.000000 15 H 3.760130 2.128549 3.058709 1.072906 0.000000 16 H 4.258263 2.132465 2.437296 1.074260 1.810883 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 1.070307 -1.207975 0.253770 2 1 0 0.895061 -1.274891 1.310154 3 1 0 1.357941 -2.129251 -0.217964 4 6 0 1.440300 -0.000134 -0.304867 5 1 0 1.803376 -0.000219 -1.317753 6 6 0 1.070484 1.207948 0.253601 7 1 0 0.895719 1.275161 1.310049 8 1 0 1.358202 2.129006 -0.218501 9 6 0 -1.070266 1.208059 -0.253530 10 1 0 -0.895134 1.275299 -1.309913 11 1 0 -1.358314 2.129142 0.218361 12 6 0 -1.440421 -0.000008 0.304776 13 1 0 -1.803940 -0.000066 1.317500 14 6 0 -1.070358 -1.207912 -0.253729 15 1 0 -0.894957 -1.274937 -1.310075 16 1 0 -1.358228 -2.129121 0.218011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618260 3.6638768 2.3300954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28179 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31971 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87531 0.88084 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99651 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08352 1.11644 1.13241 1.18319 Alpha virt. eigenvalues -- 1.24301 1.30017 1.30330 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41090 1.43298 Alpha virt. eigenvalues -- 1.46200 1.51046 1.60783 1.64796 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86358 1.97258 2.23375 2.26204 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304166 0.397109 0.389712 0.441331 -0.040904 -0.106021 2 H 0.397109 0.469692 -0.023618 -0.051667 0.002195 0.000587 3 H 0.389712 -0.023618 0.470931 -0.046107 -0.002139 0.003064 4 C 0.441331 -0.051667 -0.046107 5.272804 0.405891 0.441260 5 H -0.040904 0.002195 -0.002139 0.405891 0.464218 -0.040899 6 C -0.106021 0.000587 0.003064 0.441260 -0.040899 5.304080 7 H 0.000587 0.001813 -0.000016 -0.051661 0.002195 0.397100 8 H 0.003066 -0.000016 -0.000058 -0.046116 -0.002140 0.389708 9 C -0.016853 0.000323 0.000124 -0.036298 0.000133 0.096464 10 H 0.000322 0.000002 -0.000005 -0.003745 0.000266 -0.011863 11 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006570 12 C -0.036288 -0.003744 0.000512 -0.038465 0.000026 -0.036273 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000132 14 C 0.096325 -0.011853 -0.006579 -0.036307 0.000131 -0.016853 15 H -0.011863 0.000524 -0.000246 -0.003750 0.000266 0.000322 16 H -0.006571 -0.000246 -0.000047 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000587 0.003066 -0.016853 0.000322 0.000124 -0.036288 2 H 0.001813 -0.000016 0.000323 0.000002 -0.000005 -0.003744 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051661 -0.046116 -0.036298 -0.003745 0.000512 -0.038465 5 H 0.002195 -0.002140 0.000133 0.000266 -0.000007 0.000026 6 C 0.397100 0.389708 0.096464 -0.011863 -0.006570 -0.036273 7 H 0.469695 -0.023619 -0.011844 0.000523 -0.000245 -0.003738 8 H -0.023619 0.470957 -0.006581 -0.000246 -0.000047 0.000512 9 C -0.011844 -0.006581 5.304085 0.397100 0.389706 0.441259 10 H 0.000523 -0.000246 0.397100 0.469734 -0.023628 -0.051661 11 H -0.000245 -0.000047 0.389706 -0.023628 0.470978 -0.046111 12 C -0.003738 0.000512 0.441259 -0.051661 -0.046111 5.272739 13 H 0.000265 -0.000007 -0.040901 0.002195 -0.002141 0.405892 14 C 0.000322 0.000124 -0.106004 0.000588 0.003065 0.441336 15 H 0.000002 -0.000005 0.000587 0.001812 -0.000016 -0.051663 16 H -0.000005 0.000000 0.003064 -0.000016 -0.000058 -0.046110 13 14 15 16 1 C 0.000131 0.096325 -0.011863 -0.006571 2 H 0.000266 -0.011853 0.000524 -0.000246 3 H -0.000007 -0.006579 -0.000246 -0.000047 4 C 0.000026 -0.036307 -0.003750 0.000513 5 H 0.000003 0.000131 0.000266 -0.000007 6 C 0.000132 -0.016853 0.000322 0.000124 7 H 0.000265 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040901 -0.106004 0.000587 0.003064 10 H 0.002195 0.000588 0.001812 -0.000016 11 H -0.002141 0.003065 -0.000016 -0.000058 12 C 0.405892 0.441336 -0.051663 -0.046110 13 H 0.464220 -0.040905 0.002195 -0.002140 14 C -0.040905 5.304180 0.397111 0.389710 15 H 0.002195 0.397111 0.469706 -0.023622 16 H -0.002140 0.389710 -0.023622 0.470948 Mulliken charges: 1 1 C -0.414373 2 H 0.218640 3 H 0.214480 4 C -0.248220 5 H 0.210772 6 C -0.414362 7 H 0.218627 8 H 0.214469 9 C -0.414366 10 H 0.218623 11 H 0.214445 12 C -0.248223 13 H 0.210774 14 C -0.414389 15 H 0.218639 16 H 0.214464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018747 4 C -0.037448 6 C 0.018734 9 C 0.018701 12 C -0.037448 14 C 0.018714 Electronic spatial extent (au): = 594.6504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9754 YY= -35.6216 ZZ= -36.6091 XY= 0.0001 XZ= -1.9061 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2400 YY= 3.1138 ZZ= 2.1263 XY= 0.0001 XZ= -1.9061 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -0.0038 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0021 XXZ= 0.0036 XZZ= 0.0019 YZZ= 0.0009 YYZ= -0.0010 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9031 YYYY= -307.7591 ZZZZ= -87.0871 XXXY= 0.0001 XXXZ= -13.5716 YYYX= -0.0018 YYYZ= -0.0011 ZZZX= -2.5959 ZZZY= 0.0005 XXYY= -116.4092 XXZZ= -78.7505 YYZZ= -68.7595 XXYZ= 0.0006 YYXZ= -4.1300 ZZXY= 0.0012 N-N= 2.277217901957D+02 E-N=-9.937164430273D+02 KE= 2.311159573311D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|3-21G|C6H10|BN711|22-Oct-2013| 0||# opt=modredundant freq hf/3-21g geom=connectivity||frozen coordina te method optimisation||0,1|C,1.4818060521,-2.7136943955,-0.0301796639 |H,1.5071865019,-2.7033016746,-1.1027385305|H,2.4376768735,-2.83254612 07,0.4454269786|C,0.3302241087,-3.1044671055,0.6248056475|H,0.38948817 14,-3.2998907643,1.6812420679|C,-0.9211422433,-2.9462733812,0.06162695 84|H,-1.0291247561,-2.9492684953,-1.00583449|H,-1.7977120267,-3.242397 6892,0.6074713977|C,-1.1261885243,-0.7621521736,0.2276487275|H,-1.1519 020328,-0.7724633194,1.3002023243|H,-2.0819117528,-0.6428996381,-0.248 1846922|C,0.025609594,-0.3711454844,-0.4270423129|H,-0.0335531851,-0.1 752473428,-1.4833946043|C,1.2768246947,-0.5295935289,0.1362167255|H,1. 3846826823,-0.5272578634,1.2036848663|H,2.1535372724,-0.2332471831,-0. 4092990499||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6151853|RMSD=6. 229e-009|RMSF=3.257e-003|Dipole=0.0001132,-0.0000109,0.0000101|Quadrup ole=2.2576238,-4.1429192,1.8852954,0.6056468,0.0319431,-0.5008488|PG=C 01 [X(C6H10)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:06:42 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.chk" ------------------------------------- frozen coordinate method optimisation ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4818060521,-2.7136943955,-0.0301796639 H,0,1.5071865019,-2.7033016746,-1.1027385305 H,0,2.4376768735,-2.8325461207,0.4454269786 C,0,0.3302241087,-3.1044671055,0.6248056475 H,0,0.3894881714,-3.2998907643,1.6812420679 C,0,-0.9211422433,-2.9462733812,0.0616269584 H,0,-1.0291247561,-2.9492684953,-1.00583449 H,0,-1.7977120267,-3.2423976892,0.6074713977 C,0,-1.1261885243,-0.7621521736,0.2276487275 H,0,-1.1519020328,-0.7724633194,1.3002023243 H,0,-2.0819117528,-0.6428996381,-0.2481846922 C,0,0.025609594,-0.3711454844,-0.4270423129 H,0,-0.0335531851,-0.1752473428,-1.4833946043 C,0,1.2768246947,-0.5295935289,0.1362167255 H,0,1.3846826823,-0.5272578634,1.2036848663 H,0,2.1535372724,-0.2332471831,-0.4092990499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3812 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3813 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(8,9) 2.5975 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.6453 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.7514 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0729 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3813 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0729 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9995 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7691 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 93.9105 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0401 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 99.1638 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.6321 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1019 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.9746 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.0985 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.7678 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.0314 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 99.6344 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 115.0015 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 93.9262 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 71.1233 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 70.4779 calculate D2E/DX2 analytically ! ! A17 A(10,8,11) 39.1496 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 93.9067 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 99.1895 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 99.6446 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 123.7216 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 114.9948 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.7683 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.0302 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.0983 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 121.9764 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.1014 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 99.6391 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 93.9018 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 99.1732 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 119.7707 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 120.0362 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.9982 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 167.6859 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -27.9962 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 14.4106 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 178.7285 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -92.1328 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 72.1851 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 66.0834 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -172.8259 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -56.7173 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.8063 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -56.7156 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 59.393 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -55.0064 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 66.0843 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.8072 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 28.0259 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -178.7179 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -72.1751 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -167.6556 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -14.3995 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 92.1433 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,10) 85.8642 calculate D2E/DX2 analytically ! ! D23 D(4,6,8,11) 127.4174 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -119.6675 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -78.1142 calculate D2E/DX2 analytically ! ! D26 D(4,6,9,10) -66.1089 calculate D2E/DX2 analytically ! ! D27 D(4,6,9,11) 177.7825 calculate D2E/DX2 analytically ! ! D28 D(4,6,9,12) 54.9815 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,10) 172.7984 calculate D2E/DX2 analytically ! ! D30 D(7,6,9,11) 56.6898 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,12) -66.1112 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,13) 92.1667 calculate D2E/DX2 analytically ! ! D33 D(6,9,12,14) -72.1558 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,13) 93.2597 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,14) -71.0628 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) -167.6491 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) 28.0285 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) -14.4125 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) -178.7349 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,1) 72.1641 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,15) -28.0116 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,16) 178.7221 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,1) -92.1579 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) 167.6664 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,16) 14.4001 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 1.481806 -2.713694 -0.030180 2 1 0 1.507187 -2.703302 -1.102739 3 1 0 2.437677 -2.832546 0.445427 4 6 0 0.330224 -3.104467 0.624806 5 1 0 0.389488 -3.299891 1.681242 6 6 0 -0.921142 -2.946273 0.061627 7 1 0 -1.029125 -2.949268 -1.005834 8 1 0 -1.797712 -3.242398 0.607471 9 6 0 -1.126189 -0.762152 0.227649 10 1 0 -1.151902 -0.772463 1.300202 11 1 0 -2.081912 -0.642900 -0.248185 12 6 0 0.025610 -0.371145 -0.427042 13 1 0 -0.033553 -0.175247 -1.483395 14 6 0 1.276825 -0.529594 0.136217 15 1 0 1.384683 -0.527258 1.203685 16 1 0 2.153537 -0.233247 -0.409299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072909 0.000000 3 H 1.074252 1.810893 0.000000 4 C 1.381249 2.128517 2.132481 0.000000 5 H 2.113232 3.058712 2.437361 1.075993 0.000000 6 C 2.415923 2.703990 3.382588 1.381345 2.113280 7 H 2.704103 2.550052 3.760119 2.128592 3.058722 8 H 3.382509 3.760026 4.258257 2.132472 2.437239 9 C 3.267511 3.531665 4.127359 2.786631 3.293983 10 H 3.531956 4.070997 4.226069 2.844486 2.984789 11 H 4.127445 4.225772 5.069747 3.555253 4.109758 12 C 2.786672 2.844396 3.554963 2.944524 3.626957 13 H 3.294216 2.984935 4.109570 3.627281 4.467358 14 C 2.200000 2.512585 2.597456 2.786529 3.293784 15 H 2.512441 3.173289 2.645393 2.844115 2.984287 16 H 2.597609 2.645713 2.750936 3.554961 4.109323 6 7 8 9 10 6 C 0.000000 7 H 1.072913 0.000000 8 H 1.074249 1.810913 0.000000 9 C 2.199998 2.512843 2.597465 0.000000 10 H 2.512522 3.173541 2.645283 1.072911 0.000000 11 H 2.597864 2.646078 2.751419 1.074265 1.810858 12 C 2.786830 2.845028 3.555110 1.381356 2.128606 13 H 3.294464 2.985703 4.109913 2.113286 3.058722 14 C 3.267562 3.532210 4.127246 2.415971 2.704175 15 H 3.531680 4.071189 4.225528 2.704126 2.550236 16 H 4.127461 4.226342 5.069633 3.382609 3.760197 11 12 13 14 15 11 H 0.000000 12 C 2.132484 0.000000 13 H 2.437256 1.075991 0.000000 14 C 3.382560 1.381270 2.113242 0.000000 15 H 3.760130 2.128549 3.058709 1.072906 0.000000 16 H 4.258263 2.132465 2.437296 1.074260 1.810883 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 1.070307 -1.207975 0.253770 2 1 0 0.895061 -1.274891 1.310154 3 1 0 1.357941 -2.129251 -0.217964 4 6 0 1.440300 -0.000134 -0.304867 5 1 0 1.803376 -0.000219 -1.317753 6 6 0 1.070484 1.207948 0.253601 7 1 0 0.895719 1.275161 1.310049 8 1 0 1.358202 2.129006 -0.218501 9 6 0 -1.070266 1.208059 -0.253530 10 1 0 -0.895134 1.275299 -1.309913 11 1 0 -1.358314 2.129142 0.218361 12 6 0 -1.440421 -0.000008 0.304776 13 1 0 -1.803940 -0.000066 1.317500 14 6 0 -1.070358 -1.207912 -0.253729 15 1 0 -0.894957 -1.274937 -1.310075 16 1 0 -1.358228 -2.129121 0.218011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618260 3.6638768 2.3300954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7217901957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod.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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185346 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700449. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D+01 4.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.10D+00 5.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.48D-03 1.95D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-05 3.40D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-06 6.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 1.01D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-10 5.33D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.58D-11 2.00D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.67D-12 3.89D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.52D-14 8.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.55D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 8.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-10 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 3.16D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 64.67 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28179 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31971 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87531 0.88084 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99651 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08352 1.11644 1.13241 1.18319 Alpha virt. eigenvalues -- 1.24301 1.30017 1.30330 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41090 1.43298 Alpha virt. eigenvalues -- 1.46200 1.51046 1.60783 1.64796 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86358 1.97258 2.23375 2.26204 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304166 0.397109 0.389712 0.441331 -0.040904 -0.106021 2 H 0.397109 0.469692 -0.023618 -0.051667 0.002195 0.000587 3 H 0.389712 -0.023618 0.470931 -0.046107 -0.002139 0.003064 4 C 0.441331 -0.051667 -0.046107 5.272804 0.405891 0.441260 5 H -0.040904 0.002195 -0.002139 0.405891 0.464218 -0.040899 6 C -0.106021 0.000587 0.003064 0.441260 -0.040899 5.304080 7 H 0.000587 0.001813 -0.000016 -0.051661 0.002195 0.397100 8 H 0.003066 -0.000016 -0.000058 -0.046116 -0.002140 0.389708 9 C -0.016853 0.000323 0.000124 -0.036298 0.000133 0.096464 10 H 0.000322 0.000002 -0.000005 -0.003745 0.000266 -0.011863 11 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006570 12 C -0.036288 -0.003744 0.000512 -0.038465 0.000026 -0.036273 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000132 14 C 0.096325 -0.011853 -0.006579 -0.036307 0.000131 -0.016853 15 H -0.011863 0.000524 -0.000246 -0.003750 0.000266 0.000322 16 H -0.006571 -0.000246 -0.000047 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000587 0.003066 -0.016853 0.000322 0.000124 -0.036288 2 H 0.001813 -0.000016 0.000323 0.000002 -0.000005 -0.003744 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051661 -0.046116 -0.036298 -0.003745 0.000512 -0.038465 5 H 0.002195 -0.002140 0.000133 0.000266 -0.000007 0.000026 6 C 0.397100 0.389708 0.096464 -0.011863 -0.006570 -0.036273 7 H 0.469695 -0.023619 -0.011844 0.000523 -0.000245 -0.003738 8 H -0.023619 0.470957 -0.006581 -0.000246 -0.000047 0.000512 9 C -0.011844 -0.006581 5.304085 0.397100 0.389706 0.441259 10 H 0.000523 -0.000246 0.397100 0.469734 -0.023628 -0.051661 11 H -0.000245 -0.000047 0.389706 -0.023628 0.470978 -0.046111 12 C -0.003738 0.000512 0.441259 -0.051661 -0.046111 5.272739 13 H 0.000265 -0.000007 -0.040901 0.002195 -0.002141 0.405892 14 C 0.000322 0.000124 -0.106004 0.000588 0.003065 0.441336 15 H 0.000002 -0.000005 0.000587 0.001812 -0.000016 -0.051663 16 H -0.000005 0.000000 0.003064 -0.000016 -0.000058 -0.046110 13 14 15 16 1 C 0.000131 0.096325 -0.011863 -0.006571 2 H 0.000266 -0.011853 0.000524 -0.000246 3 H -0.000007 -0.006579 -0.000246 -0.000047 4 C 0.000026 -0.036307 -0.003750 0.000513 5 H 0.000003 0.000131 0.000266 -0.000007 6 C 0.000132 -0.016853 0.000322 0.000124 7 H 0.000265 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040901 -0.106004 0.000587 0.003064 10 H 0.002195 0.000588 0.001812 -0.000016 11 H -0.002141 0.003065 -0.000016 -0.000058 12 C 0.405892 0.441336 -0.051663 -0.046110 13 H 0.464220 -0.040905 0.002195 -0.002140 14 C -0.040905 5.304180 0.397111 0.389710 15 H 0.002195 0.397111 0.469706 -0.023622 16 H -0.002140 0.389710 -0.023622 0.470948 Mulliken charges: 1 1 C -0.414373 2 H 0.218640 3 H 0.214480 4 C -0.248220 5 H 0.210772 6 C -0.414362 7 H 0.218627 8 H 0.214469 9 C -0.414366 10 H 0.218623 11 H 0.214445 12 C -0.248223 13 H 0.210774 14 C -0.414389 15 H 0.218639 16 H 0.214464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018747 4 C -0.037448 6 C 0.018734 9 C 0.018701 12 C -0.037448 14 C 0.018714 APT charges: 1 1 C 0.067989 2 H -0.006147 3 H 0.009223 4 C -0.165057 5 H 0.022979 6 C 0.068048 7 H -0.006174 8 H 0.009178 9 C 0.068094 10 H -0.006205 11 H 0.009140 12 C -0.165037 13 H 0.022970 14 C 0.067955 15 H -0.006163 16 H 0.009208 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.071065 4 C -0.142078 6 C 0.071051 9 C 0.071029 12 C -0.142067 14 C 0.071000 Electronic spatial extent (au): = 594.6504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9754 YY= -35.6216 ZZ= -36.6091 XY= 0.0001 XZ= -1.9061 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2400 YY= 3.1138 ZZ= 2.1263 XY= 0.0001 XZ= -1.9061 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -0.0038 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0021 XXZ= 0.0036 XZZ= 0.0019 YZZ= 0.0009 YYZ= -0.0010 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9031 YYYY= -307.7591 ZZZZ= -87.0871 XXXY= 0.0001 XXXZ= -13.5716 YYYX= -0.0018 YYYZ= -0.0011 ZZZX= -2.5959 ZZZY= 0.0005 XXYY= -116.4092 XXZZ= -78.7505 YYZZ= -68.7595 XXYZ= 0.0006 YYXZ= -4.1300 ZZXY= 0.0012 N-N= 2.277217901957D+02 E-N=-9.937164430426D+02 KE= 2.311159573402D+02 Exact polarizability: 68.590 0.001 74.377 -1.941 0.000 51.050 Approx polarizability: 64.187 0.001 74.057 -4.849 0.000 46.317 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 --- -765.0849 -0.0009 -0.0007 -0.0006 1.1757 57.1011 Low frequencies --- 70.5892 202.0292 304.9683 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0504815 2.2672818 0.4700321 Diagonal vibrational hyperpolarizability: 0.0218995 0.0346724 0.0029660 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 -- -765.0849 202.0292 304.9579 Red. masses -- 10.1352 2.3033 6.3212 Frc consts -- 3.4954 0.0554 0.3464 IR Inten -- 0.2691 1.4060 0.0000 Raman Activ -- 0.0001 0.0000 73.8097 Depolar (P) -- 0.2251 0.6667 0.2386 Depolar (U) -- 0.3675 0.8000 0.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.06 0.06 -0.04 0.03 0.16 0.32 -0.01 0.04 2 1 -0.18 0.04 -0.06 -0.15 0.20 0.15 0.18 0.00 0.01 3 1 0.04 -0.01 -0.03 -0.02 -0.05 0.33 0.27 -0.01 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.19 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.22 0.00 0.22 0.00 0.02 6 6 -0.44 0.06 -0.06 0.04 0.03 -0.16 0.32 0.01 0.04 7 1 0.18 0.04 0.06 0.15 0.20 -0.15 0.18 0.00 0.01 8 1 -0.04 -0.01 0.03 0.02 -0.05 -0.33 0.27 0.01 0.01 9 6 0.44 0.06 0.06 -0.04 0.03 0.16 -0.32 0.01 -0.04 10 1 -0.18 0.04 -0.06 -0.15 0.20 0.15 -0.18 0.00 -0.01 11 1 0.04 -0.01 -0.03 -0.02 -0.05 0.33 -0.27 0.01 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.19 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.22 0.00 -0.22 0.00 -0.02 14 6 -0.44 0.06 -0.06 0.04 0.03 -0.16 -0.32 -0.01 -0.04 15 1 0.18 0.04 0.06 0.15 0.20 -0.15 -0.18 0.00 -0.01 16 1 -0.04 -0.01 0.03 0.02 -0.05 -0.33 -0.27 -0.01 -0.01 4 5 6 A A A Frequencies -- 378.0639 408.3304 496.4425 Red. masses -- 4.3107 1.9205 1.8448 Frc consts -- 0.3630 0.1887 0.2679 IR Inten -- 0.0000 5.1514 0.0000 Raman Activ -- 25.2990 0.0000 7.5739 Depolar (P) -- 0.7500 0.2767 0.7422 Depolar (U) -- 0.8571 0.4335 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 -0.03 -0.06 -0.03 -0.05 -0.01 -0.09 -0.07 2 1 -0.26 0.21 -0.04 -0.25 -0.14 -0.09 -0.01 -0.35 -0.08 3 1 -0.20 0.13 0.03 0.03 0.01 -0.08 0.04 0.03 -0.28 4 6 0.00 0.12 0.00 0.12 0.00 0.11 0.02 0.00 0.12 5 1 0.00 0.10 0.00 0.45 0.00 0.23 0.13 0.00 0.15 6 6 0.20 0.16 0.03 -0.06 0.03 -0.05 -0.01 0.09 -0.07 7 1 0.26 0.21 0.04 -0.25 0.14 -0.09 -0.01 0.35 -0.08 8 1 0.20 0.13 -0.03 0.03 -0.01 -0.08 0.04 -0.03 -0.28 9 6 0.20 -0.16 0.03 -0.06 -0.03 -0.05 0.01 0.09 0.07 10 1 0.26 -0.21 0.04 -0.25 -0.14 -0.09 0.01 0.35 0.08 11 1 0.20 -0.13 -0.03 0.03 0.01 -0.08 -0.04 -0.03 0.28 12 6 0.00 -0.12 0.00 0.12 0.00 0.11 -0.02 0.00 -0.12 13 1 0.00 -0.10 0.00 0.45 0.00 0.23 -0.13 0.00 -0.15 14 6 -0.20 -0.16 -0.03 -0.06 0.03 -0.05 0.01 -0.09 0.07 15 1 -0.26 -0.21 -0.04 -0.25 0.14 -0.09 0.01 -0.35 0.08 16 1 -0.20 -0.13 0.03 0.03 -0.01 -0.08 -0.04 0.03 0.28 7 8 9 A A A Frequencies -- 502.7935 521.3419 842.9313 Red. masses -- 1.6707 2.4451 1.1463 Frc consts -- 0.2488 0.3916 0.4799 IR Inten -- 3.7560 0.0000 21.2724 Raman Activ -- 0.0001 34.0982 0.0001 Depolar (P) -- 0.5531 0.5572 0.6112 Depolar (U) -- 0.7123 0.7156 0.7587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.02 -0.06 0.05 -0.07 -0.02 0.03 -0.02 2 1 -0.15 0.33 0.02 -0.17 0.14 -0.09 -0.21 0.00 -0.06 3 1 -0.01 -0.04 0.27 -0.03 -0.01 0.06 -0.44 -0.03 -0.15 4 6 0.08 0.00 -0.09 0.21 0.00 -0.03 0.01 -0.05 0.00 5 1 0.24 0.00 -0.02 0.55 0.00 0.09 -0.01 -0.08 -0.01 6 6 -0.04 -0.08 0.02 -0.06 -0.05 -0.07 0.02 0.03 0.02 7 1 -0.15 -0.33 0.02 -0.17 -0.14 -0.09 0.23 0.00 0.06 8 1 -0.01 0.04 0.27 -0.03 0.01 0.06 0.39 -0.02 0.13 9 6 -0.04 0.08 0.02 0.06 -0.05 0.07 -0.02 0.03 -0.02 10 1 -0.15 0.33 0.02 0.17 -0.14 0.09 -0.21 0.00 -0.06 11 1 -0.01 -0.04 0.27 0.03 0.01 -0.06 -0.44 -0.03 -0.14 12 6 0.08 0.00 -0.09 -0.21 0.00 0.03 0.01 -0.05 0.00 13 1 0.24 0.00 -0.02 -0.55 0.00 -0.09 -0.01 -0.08 -0.01 14 6 -0.04 -0.08 0.02 0.06 0.05 0.07 0.02 0.03 0.02 15 1 -0.15 -0.33 0.02 0.17 0.14 0.09 0.22 0.00 0.06 16 1 -0.01 0.04 0.27 0.03 -0.01 -0.06 0.40 -0.02 0.13 10 11 12 A A A Frequencies -- 843.0897 846.3669 870.2887 Red. masses -- 1.4524 1.3500 1.0879 Frc consts -- 0.6082 0.5698 0.4855 IR Inten -- 63.9076 0.0087 0.0001 Raman Activ -- 0.0017 12.6364 0.5291 Depolar (P) -- 0.7225 0.7181 0.7500 Depolar (U) -- 0.8389 0.8359 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.03 0.02 0.01 -0.02 -0.03 2 1 -0.18 0.03 -0.04 0.18 -0.04 0.05 -0.32 0.14 -0.08 3 1 0.36 0.02 0.12 -0.36 0.01 -0.15 0.26 -0.07 0.22 4 6 -0.13 0.00 -0.01 0.11 0.00 0.04 0.00 -0.01 0.00 5 1 0.23 -0.01 0.12 -0.32 0.00 -0.12 0.00 0.03 0.00 6 6 0.04 0.02 -0.01 -0.01 -0.03 0.02 -0.01 -0.02 0.03 7 1 -0.15 -0.03 -0.03 0.18 0.04 0.05 0.32 0.14 0.08 8 1 0.42 -0.02 0.14 -0.36 -0.01 -0.15 -0.26 -0.07 -0.22 9 6 0.03 -0.02 -0.01 0.01 -0.03 -0.02 -0.01 0.02 0.03 10 1 -0.18 0.03 -0.04 -0.17 0.04 -0.05 0.32 -0.14 0.08 11 1 0.37 0.02 0.12 0.35 -0.01 0.15 -0.26 0.07 -0.22 12 6 -0.13 0.00 -0.01 -0.11 0.00 -0.04 0.00 0.01 0.00 13 1 0.24 -0.01 0.12 0.32 0.00 0.12 0.00 -0.03 0.00 14 6 0.04 0.03 -0.01 0.01 0.03 -0.02 0.01 0.02 -0.03 15 1 -0.15 -0.03 -0.03 -0.18 -0.04 -0.05 -0.32 -0.14 -0.08 16 1 0.43 -0.02 0.14 0.35 0.01 0.15 0.26 0.07 0.22 13 14 15 A A A Frequencies -- 968.4081 1082.8977 1085.5491 Red. masses -- 1.1946 1.0933 1.0643 Frc consts -- 0.6600 0.7554 0.7390 IR Inten -- 10.1970 0.0000 0.4053 Raman Activ -- 0.0000 2.3726 0.0001 Depolar (P) -- 0.7437 0.7500 0.7298 Depolar (U) -- 0.8530 0.8571 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 -0.02 0.02 0.04 0.01 -0.02 -0.03 2 1 0.36 -0.17 0.12 -0.17 -0.29 -0.01 0.24 0.28 0.03 3 1 -0.17 0.08 -0.18 0.22 0.18 -0.15 -0.19 -0.17 0.15 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.11 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 6 6 -0.01 0.01 -0.06 0.02 0.01 -0.04 -0.01 -0.02 0.03 7 1 -0.36 -0.17 -0.12 0.18 -0.29 0.01 -0.24 0.28 -0.03 8 1 0.17 0.08 0.18 -0.22 0.18 0.15 0.19 -0.17 -0.15 9 6 0.01 0.01 0.06 0.01 -0.01 -0.04 0.01 -0.02 -0.03 10 1 0.36 -0.17 0.12 0.17 0.29 0.01 0.24 0.28 0.03 11 1 -0.17 0.08 -0.18 -0.21 -0.18 0.15 -0.20 -0.17 0.15 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.12 0.00 0.00 0.25 0.00 0.00 0.22 0.00 14 6 -0.01 0.01 -0.06 -0.01 -0.01 0.04 -0.01 -0.02 0.03 15 1 -0.36 -0.17 -0.12 -0.17 0.29 -0.01 -0.24 0.28 -0.03 16 1 0.17 0.08 0.18 0.21 -0.18 -0.15 0.20 -0.17 -0.15 16 17 18 A A A Frequencies -- 1098.2788 1107.4087 1127.1929 Red. masses -- 1.5780 1.2900 1.3784 Frc consts -- 1.1214 0.9321 1.0319 IR Inten -- 0.0003 62.9273 0.0000 Raman Activ -- 19.5215 0.0001 33.8524 Depolar (P) -- 0.7500 0.6556 0.1650 Depolar (U) -- 0.8571 0.7920 0.2833 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.02 0.01 -0.07 -0.01 0.03 -0.08 0.00 2 1 -0.19 -0.07 -0.04 -0.25 0.07 -0.05 -0.31 0.04 -0.05 3 1 -0.26 0.12 -0.23 0.04 -0.16 0.18 -0.27 -0.23 0.10 4 6 -0.09 0.00 -0.01 0.05 0.00 0.02 0.00 0.00 -0.03 5 1 0.32 0.00 0.15 -0.45 0.00 -0.17 -0.07 0.00 -0.06 6 6 0.05 -0.08 0.02 0.01 0.07 -0.01 0.03 0.08 0.00 7 1 -0.19 0.07 -0.04 -0.25 -0.07 -0.05 -0.31 -0.04 -0.05 8 1 -0.26 -0.12 -0.23 0.04 0.16 0.18 -0.27 0.23 0.10 9 6 -0.05 -0.08 -0.02 0.01 -0.07 -0.01 -0.03 0.08 0.00 10 1 0.19 0.07 0.04 -0.25 0.07 -0.05 0.31 -0.04 0.05 11 1 0.26 -0.12 0.23 0.04 -0.16 0.18 0.27 0.23 -0.10 12 6 0.09 0.00 0.01 0.05 0.00 0.02 0.00 0.00 0.03 13 1 -0.32 0.00 -0.15 -0.45 0.00 -0.17 0.07 0.00 0.06 14 6 -0.05 0.08 -0.02 0.01 0.07 -0.01 -0.03 -0.08 0.00 15 1 0.19 -0.07 0.04 -0.25 -0.07 -0.05 0.31 0.04 0.05 16 1 0.26 0.12 0.23 0.04 0.16 0.18 0.27 -0.23 -0.10 19 20 21 A A A Frequencies -- 1139.7485 1173.4866 1184.3070 Red. masses -- 1.5592 1.2463 1.2041 Frc consts -- 1.1933 1.0112 0.9951 IR Inten -- 4.1575 0.0000 0.0000 Raman Activ -- 0.0000 9.8106 9.7346 Depolar (P) -- 0.4669 0.7500 0.3821 Depolar (U) -- 0.6366 0.8571 0.5530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.02 -0.07 -0.01 -0.02 -0.01 -0.05 0.02 2 1 0.01 -0.02 -0.03 0.33 0.03 0.06 0.33 0.01 0.09 3 1 0.32 0.23 -0.07 0.34 0.05 0.10 -0.16 -0.11 0.04 4 6 0.04 0.00 0.06 0.00 -0.01 0.00 -0.03 0.00 -0.04 5 1 -0.38 0.00 -0.09 0.00 0.02 0.00 0.42 0.00 0.12 6 6 -0.03 -0.09 -0.02 0.07 -0.01 0.02 -0.01 0.05 0.02 7 1 0.01 0.02 -0.03 -0.33 0.03 -0.06 0.32 -0.01 0.09 8 1 0.32 -0.23 -0.07 -0.34 0.05 -0.10 -0.16 0.11 0.04 9 6 -0.03 0.09 -0.02 0.07 0.01 0.02 0.01 0.05 -0.02 10 1 0.01 -0.02 -0.03 -0.33 -0.03 -0.06 -0.32 -0.01 -0.09 11 1 0.32 0.23 -0.07 -0.35 -0.05 -0.10 0.16 0.11 -0.04 12 6 0.04 0.00 0.06 0.00 0.01 0.00 0.03 0.00 0.04 13 1 -0.38 0.00 -0.09 0.00 -0.02 0.00 -0.42 0.00 -0.12 14 6 -0.03 -0.09 -0.02 -0.07 0.01 -0.02 0.01 -0.05 -0.02 15 1 0.01 0.02 -0.03 0.33 -0.03 0.06 -0.32 0.01 -0.09 16 1 0.32 -0.23 -0.07 0.34 -0.05 0.10 0.16 -0.11 -0.04 22 23 24 A A A Frequencies -- 1194.1755 1370.5180 1397.6497 Red. masses -- 1.4362 1.5253 2.0621 Frc consts -- 1.2067 1.6880 2.3734 IR Inten -- 2.5310 2.7417 0.0000 Raman Activ -- 0.0000 0.0001 16.4079 Depolar (P) -- 0.4870 0.2678 0.1037 Depolar (U) -- 0.6550 0.4224 0.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.02 0.01 -0.05 0.06 0.03 0.02 -0.09 2 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 0.13 0.41 -0.05 3 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 -0.09 -0.08 0.06 4 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 0.16 5 1 -0.04 0.00 0.00 0.00 0.54 0.00 -0.04 0.00 0.18 6 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.09 7 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 0.13 -0.41 -0.05 8 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 -0.09 0.08 0.06 9 6 0.07 0.06 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.09 10 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 -0.13 -0.41 0.05 11 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 0.10 0.08 -0.06 12 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 -0.16 13 1 -0.04 0.00 0.00 0.00 0.54 0.00 0.04 0.00 -0.18 14 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 -0.03 0.02 0.09 15 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 -0.13 0.42 0.05 16 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 0.09 -0.08 -0.06 25 26 27 A A A Frequencies -- 1410.9670 1419.1814 1580.5276 Red. masses -- 2.0788 1.3337 1.3708 Frc consts -- 2.4384 1.5826 2.0176 IR Inten -- 2.4835 0.0001 8.3479 Raman Activ -- 0.0021 39.9413 0.0000 Depolar (P) -- 0.7429 0.7500 0.1846 Depolar (U) -- 0.8525 0.8571 0.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.02 2 1 0.10 0.40 -0.05 -0.07 -0.19 0.04 0.00 -0.16 -0.03 3 1 -0.16 -0.07 0.03 0.02 -0.04 0.05 -0.11 -0.19 0.23 4 6 -0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 5 1 -0.03 0.01 0.18 0.00 0.63 0.00 0.00 -0.48 0.00 6 6 0.04 -0.03 -0.09 0.02 -0.04 -0.05 -0.02 -0.01 0.02 7 1 0.11 -0.41 -0.05 0.06 -0.19 -0.04 0.00 -0.16 0.03 8 1 -0.16 0.07 0.02 -0.02 -0.04 -0.05 0.11 -0.19 -0.23 9 6 0.04 0.03 -0.09 0.02 0.04 -0.05 0.02 -0.01 -0.02 10 1 0.10 0.41 -0.05 0.06 0.19 -0.04 0.00 -0.16 -0.03 11 1 -0.16 -0.07 0.02 -0.02 0.04 -0.05 -0.11 -0.19 0.23 12 6 -0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 13 1 -0.03 -0.01 0.18 0.00 -0.63 0.00 0.00 -0.48 0.00 14 6 0.04 -0.03 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.02 15 1 0.10 -0.40 -0.05 -0.07 0.19 0.04 0.00 -0.16 0.03 16 1 -0.16 0.07 0.03 0.02 0.04 0.05 0.11 -0.19 -0.23 28 29 30 A A A Frequencies -- 1604.5629 1677.8894 1680.0869 Red. masses -- 1.2128 1.4855 1.2452 Frc consts -- 1.8398 2.4640 2.0709 IR Inten -- 0.0000 0.0007 9.5353 Raman Activ -- 28.1383 0.0018 0.0012 Depolar (P) -- 0.7500 0.7494 0.7464 Depolar (U) -- 0.8571 0.8567 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.07 0.02 -0.01 -0.06 0.04 2 1 -0.06 0.27 0.02 -0.09 0.34 0.03 -0.06 0.33 0.05 3 1 0.08 0.19 -0.30 -0.01 0.07 -0.27 0.07 0.15 -0.33 4 6 0.00 -0.09 0.00 0.00 0.10 0.00 0.02 0.00 -0.02 5 1 0.00 0.28 0.00 0.00 -0.24 0.00 0.01 0.00 -0.03 6 6 0.00 -0.01 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.04 7 1 0.06 0.27 -0.02 0.10 0.35 -0.03 -0.06 -0.33 0.05 8 1 -0.07 0.19 0.30 0.01 0.08 0.28 0.07 -0.15 -0.32 9 6 0.00 0.01 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 0.06 -0.27 -0.02 -0.10 0.34 0.03 -0.06 0.33 0.05 11 1 -0.08 -0.19 0.30 -0.01 0.08 -0.28 0.07 0.15 -0.32 12 6 0.00 0.09 0.00 0.00 0.10 0.00 0.02 0.00 -0.02 13 1 0.00 -0.28 0.00 0.00 -0.24 0.00 0.01 0.00 -0.03 14 6 0.00 0.01 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.06 -0.27 0.02 0.10 0.34 -0.03 -0.06 -0.32 0.05 16 1 0.08 -0.19 -0.30 0.01 0.08 0.28 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1681.0820 1750.0648 3308.3089 Red. masses -- 1.2446 2.7690 1.0752 Frc consts -- 2.0724 4.9967 6.9336 IR Inten -- 0.0008 0.0000 22.3966 Raman Activ -- 14.5127 39.1733 0.0030 Depolar (P) -- 0.7478 0.7500 0.5987 Depolar (U) -- 0.8557 0.8571 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 0.02 0.00 2 1 0.06 -0.32 -0.05 0.03 -0.31 -0.07 -0.02 0.00 0.12 3 1 -0.06 -0.15 0.33 -0.02 0.00 0.21 0.07 -0.21 -0.11 4 6 -0.02 0.00 0.02 0.00 -0.22 0.00 0.02 0.00 -0.05 5 1 -0.01 0.00 0.03 0.00 0.36 0.00 -0.20 0.00 0.55 6 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.02 0.00 7 1 0.06 0.32 -0.05 -0.03 -0.31 0.07 -0.02 0.00 0.12 8 1 -0.06 0.15 0.32 0.02 0.00 -0.21 0.07 0.21 -0.11 9 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 10 1 -0.06 0.32 0.05 -0.03 0.31 0.07 -0.02 0.00 0.12 11 1 0.06 0.15 -0.33 0.02 0.00 -0.21 0.07 -0.22 -0.12 12 6 0.02 0.00 -0.02 0.00 0.22 0.00 0.02 0.00 -0.05 13 1 0.01 0.00 -0.03 0.00 -0.36 0.00 -0.20 0.00 0.55 14 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 15 1 -0.06 -0.33 0.05 0.03 0.31 -0.07 -0.02 0.00 0.12 16 1 0.06 -0.15 -0.33 -0.02 0.00 0.21 0.07 0.22 -0.11 34 35 36 A A A Frequencies -- 3309.4813 3315.8197 3319.7619 Red. masses -- 1.0778 1.0587 1.0559 Frc consts -- 6.9552 6.8584 6.8563 IR Inten -- 0.0008 0.0018 33.9236 Raman Activ -- 92.9709 37.1049 0.0032 Depolar (P) -- 0.7487 0.7500 0.2597 Depolar (U) -- 0.8563 0.8571 0.4123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 -0.02 0.00 0.10 0.06 0.01 -0.32 -0.06 -0.01 0.34 3 1 0.06 -0.19 -0.10 -0.09 0.31 0.17 0.10 -0.31 -0.17 4 6 0.02 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.21 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.02 0.00 0.10 -0.06 0.01 0.32 0.06 -0.01 -0.34 8 1 0.06 0.19 -0.10 0.09 0.31 -0.17 -0.10 -0.31 0.17 9 6 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 0.03 -0.02 10 1 0.02 0.00 -0.10 -0.06 -0.01 0.33 -0.06 -0.01 0.33 11 1 -0.06 0.19 0.10 0.10 -0.32 -0.17 0.10 -0.31 -0.17 12 6 -0.02 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.21 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.00 0.03 0.01 0.00 0.03 0.01 15 1 0.02 0.00 -0.10 0.06 -0.01 -0.33 0.06 -0.01 -0.33 16 1 -0.06 -0.19 0.10 -0.10 -0.32 0.17 -0.10 -0.31 0.17 37 38 39 A A A Frequencies -- 3322.7707 3327.2159 3394.1952 Red. masses -- 1.0721 1.0686 1.1159 Frc consts -- 6.9744 6.9702 7.5745 IR Inten -- 32.0144 0.0004 6.1483 Raman Activ -- 0.0030 370.8315 0.0067 Depolar (P) -- 0.1484 0.0784 0.7311 Depolar (U) -- 0.2585 0.1453 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.02 0.04 2 1 0.06 0.01 -0.31 -0.06 -0.02 0.33 0.06 0.03 -0.36 3 1 -0.07 0.24 0.13 0.08 -0.26 -0.14 0.09 -0.29 -0.14 4 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 -0.12 0.00 0.34 0.11 0.00 -0.29 0.00 0.00 0.00 6 6 0.00 0.03 0.02 0.00 -0.03 -0.02 0.01 0.02 -0.04 7 1 0.06 -0.01 -0.31 -0.06 0.02 0.33 -0.06 0.03 0.36 8 1 -0.07 -0.24 0.13 0.08 0.26 -0.14 -0.09 -0.29 0.14 9 6 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.02 0.04 10 1 0.06 0.01 -0.31 0.06 0.02 -0.32 0.07 0.03 -0.36 11 1 -0.07 0.24 0.13 -0.08 0.25 0.13 0.09 -0.30 -0.15 12 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.12 0.00 0.34 -0.11 0.00 0.29 0.00 0.00 0.00 14 6 0.00 0.03 0.02 0.00 0.03 0.02 0.01 0.02 -0.04 15 1 0.06 -0.01 -0.31 0.06 -0.02 -0.33 -0.06 0.03 0.36 16 1 -0.07 -0.25 0.13 -0.08 -0.26 0.14 -0.09 -0.29 0.15 40 41 42 A A A Frequencies -- 3398.2504 3399.0487 3402.4529 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5848 7.5956 7.5968 IR Inten -- 0.0009 0.0031 39.0957 Raman Activ -- 102.5571 131.2029 0.0108 Depolar (P) -- 0.7500 0.6714 0.6470 Depolar (U) -- 0.8571 0.8034 0.7857 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 1 -0.06 -0.03 0.38 0.06 0.03 -0.34 -0.06 -0.03 0.37 3 1 -0.09 0.29 0.15 0.08 -0.28 -0.14 -0.08 0.28 0.14 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.04 0.00 -0.12 -0.05 0.00 0.13 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.06 -0.02 -0.36 0.07 -0.03 -0.36 -0.06 0.03 0.36 8 1 0.08 0.28 -0.14 0.09 0.29 -0.14 -0.08 -0.28 0.14 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 10 1 0.06 0.03 -0.37 -0.06 -0.03 0.35 -0.06 -0.03 0.36 11 1 0.09 -0.29 -0.14 -0.08 0.28 0.14 -0.08 0.27 0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 -0.04 0.00 0.12 -0.05 0.00 0.12 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.02 0.36 -0.07 0.03 0.36 -0.06 0.03 0.36 16 1 -0.08 -0.28 0.14 -0.09 -0.30 0.15 -0.08 -0.28 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.61816 492.57693 774.53531 X 0.99993 0.00001 -0.01167 Y -0.00001 1.00000 0.00000 Z 0.01167 0.00000 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21893 0.17584 0.11183 Rotational constants (GHZ): 4.56183 3.66388 2.33010 1 imaginary frequencies ignored. Zero-point vibrational energy 397446.8 (Joules/Mol) 94.99208 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.67 438.77 543.95 587.50 714.27 (Kelvin) 723.41 750.09 1212.79 1213.02 1217.73 1252.15 1393.32 1558.05 1561.86 1580.18 1593.31 1621.78 1639.84 1688.38 1703.95 1718.15 1971.87 2010.90 2030.06 2041.88 2274.02 2308.61 2414.11 2417.27 2418.70 2517.95 4759.91 4761.60 4770.72 4776.39 4780.72 4787.12 4883.48 4889.32 4890.47 4895.36 Zero-point correction= 0.151380 (Hartree/Particle) Thermal correction to Energy= 0.157021 Thermal correction to Enthalpy= 0.157965 Thermal correction to Gibbs Free Energy= 0.122593 Sum of electronic and zero-point Energies= -231.463806 Sum of electronic and thermal Energies= -231.458165 Sum of electronic and thermal Enthalpies= -231.457221 Sum of electronic and thermal Free Energies= -231.492592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.532 21.810 74.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.754 15.849 8.801 Vibration 1 0.639 1.837 2.115 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.933 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408347D-56 -56.388971 -129.840403 Total V=0 0.174029D+14 13.240621 30.487657 Vib (Bot) 0.100459D-68 -68.998010 -158.873790 Vib (Bot) 1 0.986194D+00 -0.006038 -0.013902 Vib (Bot) 2 0.621865D+00 -0.206304 -0.475032 Vib (Bot) 3 0.478887D+00 -0.319767 -0.736290 Vib (Bot) 4 0.433823D+00 -0.362688 -0.835120 Vib (Bot) 5 0.332106D+00 -0.478724 -1.102302 Vib (Bot) 6 0.326069D+00 -0.486691 -1.120647 Vib (Bot) 7 0.309231D+00 -0.509717 -1.173666 Vib (V=0) 0.428136D+01 0.631582 1.454271 Vib (V=0) 1 0.160570D+01 0.205665 0.473562 Vib (V=0) 2 0.129795D+01 0.113256 0.260782 Vib (V=0) 3 0.119234D+01 0.076400 0.175917 Vib (V=0) 4 0.116197D+01 0.065194 0.150115 Vib (V=0) 5 0.110025D+01 0.041489 0.095533 Vib (V=0) 6 0.109693D+01 0.040177 0.092512 Vib (V=0) 7 0.108790D+01 0.036588 0.084247 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139073D+06 5.143242 11.842753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032911 0.011195470 0.000832124 2 1 0.000000415 -0.000002153 0.000001307 3 1 -0.000001024 0.000000590 0.000004446 4 6 -0.000030928 -0.000002720 0.000009253 5 1 0.000002733 -0.000003397 -0.000002127 6 6 -0.001038880 0.011233052 0.000858639 7 1 -0.000001309 0.000013500 0.000003866 8 1 -0.000006183 -0.000004629 -0.000004138 9 6 0.001065128 -0.011199267 -0.000853017 10 1 0.000006654 -0.000004410 -0.000001324 11 1 0.000004058 -0.000019209 -0.000001705 12 6 -0.000024397 -0.000021742 -0.000003942 13 1 0.000001949 -0.000002063 -0.000000262 14 6 0.001059600 -0.011179085 -0.000842100 15 1 -0.000002632 0.000001421 0.000000043 16 1 -0.000002273 -0.000005356 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.011233052 RMS 0.003257007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011468773 RMS 0.001469919 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 --- 0.00437 0.00761 0.01096 0.01426 0.01727 Eigenvalues --- 0.01853 0.02561 0.02704 0.03262 0.03355 Eigenvalues --- 0.03796 0.04036 0.04803 0.05266 0.06210 Eigenvalues --- 0.06390 0.06545 0.06893 0.07016 0.07735 Eigenvalues --- 0.08675 0.09993 0.14332 0.14465 0.14652 Eigenvalues --- 0.16595 0.33581 0.34894 0.36257 0.37419 Eigenvalues --- 0.38857 0.38892 0.39599 0.39632 0.40001 Eigenvalues --- 0.40102 0.40198 0.47822 0.52266 0.56790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 54.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020429 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02751 0.00000 0.00000 -0.00001 -0.00001 2.02750 R2 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R3 2.61018 0.00010 0.00000 0.00010 0.00010 2.61028 R4 4.15740 -0.01147 0.00000 0.00000 0.00000 4.15740 R5 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 2.61036 0.00010 0.00000 -0.00008 -0.00008 2.61028 R7 2.02751 0.00000 0.00000 -0.00001 -0.00001 2.02750 R8 2.03004 0.00101 0.00000 0.00001 0.00001 2.03005 R9 4.15739 -0.00709 0.00000 0.00000 0.00000 4.15739 R10 4.90850 -0.00214 0.00000 0.00012 0.00012 4.90862 R11 4.99886 -0.00099 0.00000 0.00051 0.00051 4.99937 R12 5.19943 -0.00094 0.00000 -0.00077 -0.00077 5.19865 R13 2.02751 0.00033 0.00000 -0.00001 -0.00001 2.02750 R14 2.03007 0.00044 0.00000 -0.00002 -0.00002 2.03005 R15 2.61039 -0.00010 0.00000 -0.00010 -0.00010 2.61028 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.61022 -0.00011 0.00000 0.00006 0.00006 2.61028 R18 2.02750 0.00000 0.00000 0.00000 0.00000 2.02750 R19 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 A1 2.00712 0.00006 0.00000 0.00001 0.00001 2.00713 A2 2.09036 -0.00010 0.00000 -0.00001 -0.00001 2.09036 A3 1.63905 -0.00028 0.00000 -0.00001 -0.00001 1.63904 A4 2.09510 -0.00006 0.00000 -0.00007 -0.00007 2.09503 A5 1.73073 -0.00027 0.00000 0.00008 0.00008 1.73082 A6 1.73891 0.00075 0.00000 0.00007 0.00007 1.73898 A7 2.06127 -0.00003 0.00000 -0.00001 -0.00001 2.06126 A8 2.12886 0.00022 0.00000 -0.00002 -0.00002 2.12884 A9 2.06121 -0.00013 0.00000 0.00005 0.00005 2.06126 A10 2.09034 0.00025 0.00000 0.00002 0.00002 2.09036 A11 2.09494 -0.00072 0.00000 0.00009 0.00009 2.09503 A12 1.73895 -0.00076 0.00000 0.00003 0.00003 1.73898 A13 2.00715 0.00006 0.00000 -0.00002 -0.00002 2.00713 A14 1.63932 -0.00048 0.00000 -0.00028 -0.00028 1.63904 A15 1.24134 -0.00205 0.00000 -0.00018 -0.00018 1.24116 A16 1.23007 -0.00227 0.00000 0.00004 0.00004 1.23011 A17 0.68329 0.00024 0.00000 0.00005 0.00005 0.68334 A18 1.63898 0.00073 0.00000 0.00006 0.00006 1.63904 A19 1.73118 0.00049 0.00000 -0.00036 -0.00036 1.73082 A20 1.73913 -0.00014 0.00000 -0.00015 -0.00015 1.73898 A21 2.15935 0.00011 0.00000 -0.00016 -0.00016 2.15919 A22 2.00704 -0.00013 0.00000 0.00009 0.00009 2.00713 A23 2.09035 -0.00022 0.00000 0.00001 0.00001 2.09036 A24 2.09492 -0.00012 0.00000 0.00011 0.00011 2.09503 A25 2.06120 0.00007 0.00000 0.00005 0.00005 2.06126 A26 2.12889 -0.00008 0.00000 -0.00005 -0.00005 2.12884 A27 2.06126 0.00004 0.00000 0.00000 0.00000 2.06126 A28 1.73903 0.00012 0.00000 -0.00005 -0.00005 1.73898 A29 1.63889 0.00008 0.00000 0.00014 0.00014 1.63904 A30 1.73090 -0.00018 0.00000 -0.00008 -0.00008 1.73082 A31 2.09039 -0.00005 0.00000 -0.00004 -0.00004 2.09036 A32 2.09503 0.00003 0.00000 0.00000 0.00000 2.09503 A33 2.00710 0.00001 0.00000 0.00003 0.00003 2.00713 D1 2.92667 -0.00023 0.00000 -0.00032 -0.00032 2.92635 D2 -0.48863 -0.00001 0.00000 -0.00023 -0.00023 -0.48886 D3 0.25151 0.00001 0.00000 -0.00017 -0.00017 0.25135 D4 3.11940 0.00023 0.00000 -0.00008 -0.00008 3.11932 D5 -1.60802 -0.00013 0.00000 -0.00029 -0.00029 -1.60831 D6 1.25987 0.00009 0.00000 -0.00020 -0.00020 1.25966 D7 1.15337 0.00004 0.00000 0.00018 0.00018 1.15355 D8 -3.01638 0.00003 0.00000 0.00016 0.00016 -3.01622 D9 -0.98990 0.00003 0.00000 0.00022 0.00022 -0.98969 D10 -3.10331 0.00000 0.00000 0.00020 0.00020 -3.10311 D11 -0.98987 -0.00001 0.00000 0.00018 0.00018 -0.98969 D12 1.03660 -0.00001 0.00000 0.00024 0.00024 1.03684 D13 -0.96004 0.00007 0.00000 0.00017 0.00017 -0.95987 D14 1.15339 0.00006 0.00000 0.00016 0.00016 1.15355 D15 -3.10332 0.00006 0.00000 0.00021 0.00021 -3.10311 D16 0.48914 -0.00035 0.00000 -0.00029 -0.00029 0.48886 D17 -3.11922 -0.00132 0.00000 -0.00011 -0.00011 -3.11932 D18 -1.25969 0.00062 0.00000 0.00002 0.00002 -1.25967 D19 -2.92614 -0.00011 0.00000 -0.00021 -0.00021 -2.92635 D20 -0.25132 -0.00108 0.00000 -0.00003 -0.00003 -0.25135 D21 1.60820 0.00086 0.00000 0.00010 0.00010 1.60830 D22 1.49861 -0.00002 0.00000 0.00002 0.00002 1.49863 D23 2.22385 0.00080 0.00000 0.00009 0.00009 2.22395 D24 -2.08859 -0.00089 0.00000 0.00020 0.00020 -2.08839 D25 -1.36335 -0.00007 0.00000 0.00028 0.00028 -1.36307 D26 -1.15382 0.00001 0.00000 0.00029 0.00029 -1.15353 D27 3.10289 -0.00008 0.00000 0.00024 0.00024 3.10313 D28 0.95961 -0.00007 0.00000 0.00028 0.00028 0.95989 D29 3.01590 0.00001 0.00000 0.00033 0.00033 3.01623 D30 0.98942 -0.00009 0.00000 0.00028 0.00028 0.98971 D31 -1.15386 -0.00007 0.00000 0.00032 0.00032 -1.15353 D32 1.60861 -0.00009 0.00000 -0.00031 -0.00031 1.60830 D33 -1.25936 -0.00022 0.00000 -0.00032 -0.00032 -1.25967 D34 1.62769 0.00011 0.00000 -0.00051 -0.00051 1.62718 D35 -1.24028 -0.00002 0.00000 -0.00051 -0.00051 -1.24079 D36 -2.92603 0.00064 0.00000 -0.00033 -0.00033 -2.92635 D37 0.48919 0.00051 0.00000 -0.00033 -0.00033 0.48886 D38 -0.25154 -0.00055 0.00000 0.00019 0.00019 -0.25135 D39 -3.11951 -0.00067 0.00000 0.00019 0.00019 -3.11933 D40 1.25950 0.00027 0.00000 0.00016 0.00016 1.25966 D41 -0.48889 0.00011 0.00000 0.00003 0.00003 -0.48886 D42 3.11929 0.00014 0.00000 0.00003 0.00003 3.11932 D43 -1.60846 0.00013 0.00000 0.00015 0.00015 -1.60831 D44 2.92633 -0.00003 0.00000 0.00002 0.00002 2.92635 D45 0.25133 0.00001 0.00000 0.00002 0.00002 0.25134 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.382493D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3812 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0115 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3813 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0729 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.001 ! ! R9 R(6,9) 2.2 -DE/DX = -0.0071 ! ! R10 R(8,9) 2.5975 -DE/DX = -0.0021 ! ! R11 R(8,10) 2.6453 -DE/DX = -0.001 ! ! R12 R(8,11) 2.7514 -DE/DX = -0.0009 ! ! R13 R(9,10) 1.0729 -DE/DX = 0.0003 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0004 ! ! R15 R(9,12) 1.3814 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.076 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3813 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9995 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 119.7691 -DE/DX = -0.0001 ! ! A3 A(2,1,14) 93.9105 -DE/DX = -0.0003 ! ! A4 A(3,1,4) 120.0401 -DE/DX = -0.0001 ! ! A5 A(3,1,14) 99.1638 -DE/DX = -0.0003 ! ! A6 A(4,1,14) 99.6321 -DE/DX = 0.0007 ! ! A7 A(1,4,5) 118.1019 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.9746 -DE/DX = 0.0002 ! ! A9 A(5,4,6) 118.0985 -DE/DX = -0.0001 ! ! A10 A(4,6,7) 119.7678 -DE/DX = 0.0003 ! ! A11 A(4,6,8) 120.0314 -DE/DX = -0.0007 ! ! A12 A(4,6,9) 99.6344 -DE/DX = -0.0008 ! ! A13 A(7,6,8) 115.0015 -DE/DX = 0.0001 ! ! A14 A(7,6,9) 93.9262 -DE/DX = -0.0005 ! ! A15 A(6,8,10) 71.1233 -DE/DX = -0.002 ! ! A16 A(6,8,11) 70.4779 -DE/DX = -0.0023 ! ! A17 A(10,8,11) 39.1496 -DE/DX = 0.0002 ! ! A18 A(6,9,10) 93.9067 -DE/DX = 0.0007 ! ! A19 A(6,9,11) 99.1895 -DE/DX = 0.0005 ! ! A20 A(6,9,12) 99.6446 -DE/DX = -0.0001 ! ! A21 A(8,9,12) 123.7216 -DE/DX = 0.0001 ! ! A22 A(10,9,11) 114.9948 -DE/DX = -0.0001 ! ! A23 A(10,9,12) 119.7683 -DE/DX = -0.0002 ! ! A24 A(11,9,12) 120.0302 -DE/DX = -0.0001 ! ! A25 A(9,12,13) 118.0983 -DE/DX = 0.0001 ! ! A26 A(9,12,14) 121.9764 -DE/DX = -0.0001 ! ! A27 A(13,12,14) 118.1014 -DE/DX = 0.0 ! ! A28 A(1,14,12) 99.6391 -DE/DX = 0.0001 ! ! A29 A(1,14,15) 93.9018 -DE/DX = 0.0001 ! ! A30 A(1,14,16) 99.1732 -DE/DX = -0.0002 ! ! A31 A(12,14,15) 119.7707 -DE/DX = -0.0001 ! ! A32 A(12,14,16) 120.0362 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.9982 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.6859 -DE/DX = -0.0002 ! ! D2 D(2,1,4,6) -27.9962 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 14.4106 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.7285 -DE/DX = 0.0002 ! ! D5 D(14,1,4,5) -92.1328 -DE/DX = -0.0001 ! ! D6 D(14,1,4,6) 72.1851 -DE/DX = 0.0001 ! ! D7 D(2,1,14,12) 66.0834 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -172.8259 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.7173 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8063 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.7156 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 59.393 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -55.0064 -DE/DX = 0.0001 ! ! D14 D(4,1,14,15) 66.0843 -DE/DX = 0.0001 ! ! D15 D(4,1,14,16) -177.8072 -DE/DX = 0.0001 ! ! D16 D(1,4,6,7) 28.0259 -DE/DX = -0.0003 ! ! D17 D(1,4,6,8) -178.7179 -DE/DX = -0.0013 ! ! D18 D(1,4,6,9) -72.1751 -DE/DX = 0.0006 ! ! D19 D(5,4,6,7) -167.6556 -DE/DX = -0.0001 ! ! D20 D(5,4,6,8) -14.3995 -DE/DX = -0.0011 ! ! D21 D(5,4,6,9) 92.1433 -DE/DX = 0.0009 ! ! D22 D(4,6,8,10) 85.8642 -DE/DX = 0.0 ! ! D23 D(4,6,8,11) 127.4174 -DE/DX = 0.0008 ! ! D24 D(7,6,8,10) -119.6675 -DE/DX = -0.0009 ! ! D25 D(7,6,8,11) -78.1142 -DE/DX = -0.0001 ! ! D26 D(4,6,9,10) -66.1089 -DE/DX = 0.0 ! ! D27 D(4,6,9,11) 177.7825 -DE/DX = -0.0001 ! ! D28 D(4,6,9,12) 54.9815 -DE/DX = -0.0001 ! ! D29 D(7,6,9,10) 172.7984 -DE/DX = 0.0 ! ! D30 D(7,6,9,11) 56.6898 -DE/DX = -0.0001 ! ! D31 D(7,6,9,12) -66.1112 -DE/DX = -0.0001 ! ! D32 D(6,9,12,13) 92.1667 -DE/DX = -0.0001 ! ! D33 D(6,9,12,14) -72.1558 -DE/DX = -0.0002 ! ! D34 D(8,9,12,13) 93.2597 -DE/DX = 0.0001 ! ! D35 D(8,9,12,14) -71.0628 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) -167.6491 -DE/DX = 0.0006 ! ! D37 D(10,9,12,14) 28.0285 -DE/DX = 0.0005 ! ! D38 D(11,9,12,13) -14.4125 -DE/DX = -0.0005 ! ! D39 D(11,9,12,14) -178.7349 -DE/DX = -0.0007 ! ! D40 D(9,12,14,1) 72.1641 -DE/DX = 0.0003 ! ! D41 D(9,12,14,15) -28.0116 -DE/DX = 0.0001 ! ! D42 D(9,12,14,16) 178.7221 -DE/DX = 0.0001 ! ! D43 D(13,12,14,1) -92.1579 -DE/DX = 0.0001 ! ! D44 D(13,12,14,15) 167.6664 -DE/DX = 0.0 ! ! D45 D(13,12,14,16) 14.4001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|BN711|22-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||fro zen coordinate method optimisation||0,1|C,1.4818060521,-2.7136943955,- 0.0301796639|H,1.5071865019,-2.7033016746,-1.1027385305|H,2.4376768735 ,-2.8325461207,0.4454269786|C,0.3302241087,-3.1044671055,0.6248056475| H,0.3894881714,-3.2998907643,1.6812420679|C,-0.9211422433,-2.946273381 2,0.0616269584|H,-1.0291247561,-2.9492684953,-1.00583449|H,-1.79771202 67,-3.2423976892,0.6074713977|C,-1.1261885243,-0.7621521736,0.22764872 75|H,-1.1519020328,-0.7724633194,1.3002023243|H,-2.0819117528,-0.64289 96381,-0.2481846922|C,0.025609594,-0.3711454844,-0.4270423129|H,-0.033 5531851,-0.1752473428,-1.4833946043|C,1.2768246947,-0.5295935289,0.136 2167255|H,1.3846826823,-0.5272578634,1.2036848663|H,2.1535372724,-0.23 32471831,-0.4092990499||Version=EM64W-G09RevD.01|State=1-A|HF=-231.615 1853|RMSD=6.951e-010|RMSF=3.257e-003|ZeroPoint=0.1513795|Thermal=0.157 0206|Dipole=0.0001131,-0.0000108,0.0000101|DipoleDeriv=0.0503633,0.039 0116,0.1058131,-0.063547,0.0658439,-0.0418161,-0.0911573,0.1015574,0.0 8776,0.0244078,0.006463,-0.0284669,-0.0001307,0.0466765,0.001085,0.027 4273,-0.0377295,-0.0895264,-0.0782923,0.0511274,-0.033526,0.0958883,0. 0773469,-0.0124542,-0.0514147,0.012195,0.0286149,-0.0684615,0.030397,- 0.0057106,0.0457581,-0.4941665,0.1116918,0.0331496,-0.2892761,0.067456 9,0.0392417,-0.0061822,-0.005723,-0.0103996,0.1455514,-0.0019601,-0.01 63844,0.1081365,-0.1158548,0.044572,-0.0345385,-0.092343,0.055624,0.07 04515,-0.0654165,0.072719,0.120242,0.0891192,0.0263706,-0.0134535,0.01 90407,-0.0036124,0.0443054,0.0057026,-0.0284541,-0.0424183,-0.0891989, -0.0381297,-0.0728666,0.0409014,-0.1195333,0.0440293,0.0031004,0.05410 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LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:06:47 2013.