Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_froz en min_ylc.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88525 1.98361 0. C -2.23668 2.06468 0.30909 H -0.14896 1.79632 0.7568 H -0.53814 2.1064 -1.0089 C -3.2391 2.305 -0.62109 H -2.52602 1.93226 1.33657 H -4.26994 2.35844 -0.33083 H -3.00948 2.44474 -1.66092 C -0.42984 4.12498 -0.21707 C -1.50276 4.26259 -1.08793 H 0.57411 4.02029 -0.57909 H -0.57559 4.11966 0.84696 C -2.82441 4.4011 -0.68557 H -1.29641 4.2622 -2.14358 H -3.61811 4.50428 -1.39911 H -3.08989 4.40868 0.35508 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H4 Dist= 4.10D+00. Add virtual bond connecting atoms H11 and H4 Dist= 4.26D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.04D+00. Add virtual bond connecting atoms C13 and H8 Dist= 4.15D+00. The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.074 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.3885 estimate D2E/DX2 ! ! R6 R(2,6) 1.0756 estimate D2E/DX2 ! ! R7 R(4,9) 2.171 estimate D2E/DX2 ! ! R8 R(4,11) 2.2549 estimate D2E/DX2 ! ! R9 R(5,7) 1.0723 estimate D2E/DX2 ! ! R10 R(5,8) 1.074 estimate D2E/DX2 ! ! R11 R(5,13) 2.1377 calc D2E/DXDY, step= 0.0026 ! ! R12 R(8,13) 2.1938 estimate D2E/DX2 ! ! R13 R(9,10) 1.3887 estimate D2E/DX2 ! ! R14 R(9,11) 1.0723 estimate D2E/DX2 ! ! R15 R(9,12) 1.074 estimate D2E/DX2 ! ! R16 R(10,13) 1.3885 estimate D2E/DX2 ! ! R17 R(10,14) 1.0756 estimate D2E/DX2 ! ! R18 R(13,15) 1.0723 estimate D2E/DX2 ! ! R19 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4195 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.127 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.5892 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4534 estimate D2E/DX2 ! ! A5 A(3,1,9) 95.5953 estimate D2E/DX2 ! ! A6 A(1,2,5) 124.304 estimate D2E/DX2 ! ! A7 A(1,2,6) 117.8525 estimate D2E/DX2 ! ! A8 A(5,2,6) 117.8435 estimate D2E/DX2 ! ! A9 A(1,4,11) 94.4393 estimate D2E/DX2 ! ! A10 A(2,5,7) 121.423 estimate D2E/DX2 ! ! A11 A(2,5,8) 121.1168 estimate D2E/DX2 ! ! A12 A(2,5,13) 92.8585 estimate D2E/DX2 ! ! A13 A(7,5,8) 117.4601 estimate D2E/DX2 ! ! A14 A(7,5,13) 98.383 estimate D2E/DX2 ! ! A15 A(1,9,10) 89.908 estimate D2E/DX2 ! ! A16 A(1,9,11) 97.5897 estimate D2E/DX2 ! ! A17 A(1,9,12) 82.4917 estimate D2E/DX2 ! ! A18 A(4,9,10) 79.914 estimate D2E/DX2 ! ! A19 A(4,9,12) 110.4853 estimate D2E/DX2 ! ! A20 A(10,9,11) 121.4195 estimate D2E/DX2 ! ! A21 A(10,9,12) 121.127 estimate D2E/DX2 ! ! A22 A(11,9,12) 117.4534 estimate D2E/DX2 ! ! A23 A(9,10,13) 124.304 estimate D2E/DX2 ! ! A24 A(9,10,14) 117.8525 estimate D2E/DX2 ! ! A25 A(13,10,14) 117.8435 estimate D2E/DX2 ! ! A26 A(5,13,10) 95.4844 estimate D2E/DX2 ! ! A27 A(5,13,15) 88.3285 estimate D2E/DX2 ! ! A28 A(5,13,16) 85.9713 estimate D2E/DX2 ! ! A29 A(8,13,10) 82.097 estimate D2E/DX2 ! ! A30 A(8,13,15) 74.1878 estimate D2E/DX2 ! ! A31 A(8,13,16) 114.5961 estimate D2E/DX2 ! ! A32 A(10,13,15) 121.423 estimate D2E/DX2 ! ! A33 A(10,13,16) 121.1168 estimate D2E/DX2 ! ! A34 A(15,13,16) 117.4601 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.959 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.064 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.051 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.926 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 77.3042 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -102.7188 estimate D2E/DX2 ! ! D7 D(2,1,4,11) 114.0656 estimate D2E/DX2 ! ! D8 D(3,1,4,11) -65.9441 estimate D2E/DX2 ! ! D9 D(2,1,9,10) -51.2024 estimate D2E/DX2 ! ! D10 D(2,1,9,11) -172.9174 estimate D2E/DX2 ! ! D11 D(2,1,9,12) 70.2386 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -174.4165 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 63.8685 estimate D2E/DX2 ! ! D14 D(3,1,9,12) -52.9755 estimate D2E/DX2 ! ! D15 D(1,2,5,7) -179.9956 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -0.0049 estimate D2E/DX2 ! ! D17 D(1,2,5,13) -78.3672 estimate D2E/DX2 ! ! D18 D(6,2,5,7) 0.0274 estimate D2E/DX2 ! ! D19 D(6,2,5,8) -179.9819 estimate D2E/DX2 ! ! D20 D(6,2,5,13) 101.6559 estimate D2E/DX2 ! ! D21 D(1,4,9,11) 126.4762 estimate D2E/DX2 ! ! D22 D(2,5,13,10) 58.7934 estimate D2E/DX2 ! ! D23 D(2,5,13,15) -179.7957 estimate D2E/DX2 ! ! D24 D(2,5,13,16) -62.1162 estimate D2E/DX2 ! ! D25 D(7,5,13,10) -178.8628 estimate D2E/DX2 ! ! D26 D(7,5,13,15) -57.452 estimate D2E/DX2 ! ! D27 D(7,5,13,16) 60.2275 estimate D2E/DX2 ! ! D28 D(1,9,10,13) 81.1123 estimate D2E/DX2 ! ! D29 D(1,9,10,14) -98.9107 estimate D2E/DX2 ! ! D30 D(4,9,10,13) 107.8775 estimate D2E/DX2 ! ! D31 D(4,9,10,14) -72.1455 estimate D2E/DX2 ! ! D32 D(11,9,10,13) 179.959 estimate D2E/DX2 ! ! D33 D(11,9,10,14) -0.064 estimate D2E/DX2 ! ! D34 D(12,9,10,13) -0.051 estimate D2E/DX2 ! ! D35 D(12,9,10,14) 179.926 estimate D2E/DX2 ! ! D36 D(9,10,13,5) -88.6019 estimate D2E/DX2 ! ! D37 D(9,10,13,8) -114.0238 estimate D2E/DX2 ! ! D38 D(9,10,13,15) -179.9956 estimate D2E/DX2 ! ! D39 D(9,10,13,16) -0.0049 estimate D2E/DX2 ! ! D40 D(14,10,13,5) 91.4211 estimate D2E/DX2 ! ! D41 D(14,10,13,8) 65.9992 estimate D2E/DX2 ! ! D42 D(14,10,13,15) 0.0274 estimate D2E/DX2 ! ! D43 D(14,10,13,16) -179.9819 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885246 1.983607 0.000000 2 6 0 -2.236683 2.064680 0.309088 3 1 0 -0.148963 1.796322 0.756799 4 1 0 -0.538135 2.106401 -1.008897 5 6 0 -3.239099 2.305000 -0.621091 6 1 0 -2.526017 1.932257 1.336573 7 1 0 -4.269942 2.358444 -0.330834 8 1 0 -3.009485 2.444738 -1.660917 9 6 0 -0.429842 4.124981 -0.217075 10 6 0 -1.502762 4.262585 -1.087935 11 1 0 0.574110 4.020286 -0.579086 12 1 0 -0.575590 4.119661 0.846959 13 6 0 -2.824407 4.401102 -0.685573 14 1 0 -1.296406 4.262199 -2.143582 15 1 0 -3.618110 4.504281 -1.399109 16 1 0 -3.089887 4.408683 0.355076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388701 0.000000 3 H 1.072349 2.151984 0.000000 4 H 1.073982 2.150323 1.834472 0.000000 5 C 2.455539 1.388462 3.421443 2.735880 0.000000 6 H 2.116883 1.075628 2.450510 3.079485 2.116571 7 H 3.421421 2.151730 4.298999 3.801274 1.072261 8 H 2.735632 2.150021 3.801103 2.578211 1.074005 9 C 2.200000 2.790405 2.539680 2.171031 3.371570 10 C 2.599745 2.705753 3.364264 2.363447 2.657997 11 H 2.571599 3.537485 2.693221 2.254946 4.181451 12 H 2.318610 2.696568 2.363904 2.738397 3.541532 13 C 3.174057 2.606460 4.002913 3.255338 2.137702 14 H 3.155310 3.424734 3.976102 2.551460 3.150026 15 H 3.972386 3.282976 4.900608 3.922797 2.363429 16 H 3.296592 2.494879 3.954092 3.697616 2.323930 6 7 8 9 10 6 H 0.000000 7 H 2.450134 0.000000 8 H 3.079176 1.834482 0.000000 9 C 3.408197 4.228471 3.400361 0.000000 10 C 3.515070 3.443290 2.429628 1.388701 0.000000 11 H 4.200047 5.127201 4.061387 1.072349 2.151984 12 H 2.971300 4.258793 3.875391 1.073982 2.150323 13 C 3.205200 2.527422 2.193834 2.455539 1.388462 14 H 4.364866 3.968912 2.543770 2.116883 1.075628 15 H 3.910489 2.484092 2.163489 3.421421 2.151730 16 H 2.722861 2.463023 2.815630 2.735632 2.150021 11 12 13 14 15 11 H 0.000000 12 H 1.834472 0.000000 13 C 3.421443 2.735880 0.000000 14 H 2.450510 3.079485 2.116571 0.000000 15 H 4.298999 3.801274 1.072261 2.450134 0.000000 16 H 3.801103 2.578211 1.074005 3.079176 1.834482 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 -0.106016 1.568988 -0.261080 2 6 0 0.991497 0.913600 0.281526 3 1 0 -0.560244 2.403904 0.235431 4 1 0 -0.532201 1.257363 -1.196331 5 6 0 1.625005 -0.171989 -0.308382 6 1 0 1.376390 1.270595 1.220347 7 1 0 2.470609 -0.643783 0.152172 8 1 0 1.284734 -0.571159 -1.245594 9 6 0 -1.685697 0.127293 0.254793 10 6 0 -0.932652 -0.895408 -0.306896 11 1 0 -2.485584 0.594218 -0.285665 12 1 0 -1.487803 0.480549 1.249522 13 6 0 0.114805 -1.540369 0.337065 14 1 0 -1.177071 -1.208802 -1.306405 15 1 0 0.666286 -2.325757 -0.141243 16 1 0 0.403231 -1.269808 1.335611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540759 3.9757668 2.4496573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3010715295 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= 9.92D-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=4724601. 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) = -231.569779690 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.17492 -11.17396 -11.17051 -11.16318 -11.15764 Alpha occ. eigenvalues -- -11.15502 -1.10114 -1.02878 -0.95777 -0.87098 Alpha occ. eigenvalues -- -0.76789 -0.75208 -0.65824 -0.64037 -0.61768 Alpha occ. eigenvalues -- -0.58215 -0.54117 -0.52042 -0.50883 -0.50019 Alpha occ. eigenvalues -- -0.47024 -0.30120 -0.27821 Alpha virt. eigenvalues -- 0.13815 0.18010 0.26946 0.28136 0.28968 Alpha virt. eigenvalues -- 0.29366 0.32727 0.35544 0.36790 0.37210 Alpha virt. eigenvalues -- 0.38628 0.39564 0.41995 0.52933 0.55532 Alpha virt. eigenvalues -- 0.58019 0.60005 0.87948 0.89896 0.93057 Alpha virt. eigenvalues -- 0.93392 0.97781 1.00928 1.02048 1.05912 Alpha virt. eigenvalues -- 1.06448 1.08102 1.12867 1.17967 1.18928 Alpha virt. eigenvalues -- 1.22522 1.28894 1.31328 1.31678 1.34342 Alpha virt. eigenvalues -- 1.36551 1.37131 1.41246 1.42410 1.43391 Alpha virt. eigenvalues -- 1.48752 1.55649 1.63184 1.64680 1.71940 Alpha virt. eigenvalues -- 1.75919 1.85068 2.09361 2.20232 2.26443 Alpha virt. eigenvalues -- 2.69877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372268 0.462928 0.392736 0.408258 -0.092865 -0.037325 2 C 0.462928 5.314802 -0.046345 -0.051000 0.431150 0.405344 3 H 0.392736 -0.046345 0.458519 -0.021003 0.002339 -0.001365 4 H 0.408258 -0.051000 -0.021003 0.461970 0.001981 0.001808 5 C -0.092865 0.431150 0.002339 0.001981 5.379519 -0.039628 6 H -0.037325 0.405344 -0.001365 0.001808 -0.039628 0.452950 7 H 0.002312 -0.046076 -0.000043 0.000003 0.391107 -0.001267 8 H 0.001976 -0.049112 0.000001 0.001276 0.402979 0.001799 9 C 0.029391 -0.034045 -0.003496 -0.024902 -0.010581 0.000273 10 C -0.061128 -0.065185 0.001161 -0.014026 -0.051850 0.000279 11 H -0.005024 0.000885 -0.000211 -0.001093 0.000042 -0.000007 12 H -0.013253 -0.003731 -0.001074 0.001293 0.000304 0.000310 13 C -0.019372 -0.060085 0.000152 0.000637 0.054237 0.000276 14 H 0.000387 0.000592 -0.000012 0.000581 0.000126 0.000002 15 H 0.000206 0.001265 0.000000 -0.000012 -0.011229 -0.000019 16 H 0.000765 -0.006931 -0.000001 0.000040 -0.017876 0.000524 7 8 9 10 11 12 1 C 0.002312 0.001976 0.029391 -0.061128 -0.005024 -0.013253 2 C -0.046076 -0.049112 -0.034045 -0.065185 0.000885 -0.003731 3 H -0.000043 0.000001 -0.003496 0.001161 -0.000211 -0.001074 4 H 0.000003 0.001276 -0.024902 -0.014026 -0.001093 0.001293 5 C 0.391107 0.402979 -0.010581 -0.051850 0.000042 0.000304 6 H -0.001267 0.001799 0.000273 0.000279 -0.000007 0.000310 7 H 0.453154 -0.020536 0.000036 0.001265 0.000000 0.000001 8 H -0.020536 0.457267 0.000415 -0.010073 -0.000002 0.000022 9 C 0.000036 0.000415 5.352196 0.460255 0.392154 0.398864 10 C 0.001265 -0.010073 0.460255 5.350753 -0.047563 -0.049343 11 H 0.000000 -0.000002 0.392154 -0.047563 0.457365 -0.020231 12 H 0.000001 0.000022 0.398864 -0.049343 -0.020231 0.444361 13 C -0.004549 -0.026417 -0.093152 0.438661 0.002332 0.001682 14 H -0.000009 0.000962 -0.038646 0.404093 -0.001217 0.001799 15 H -0.000595 -0.001868 0.002355 -0.047152 -0.000045 -0.000003 16 H -0.000580 0.001772 0.001589 -0.049237 0.000004 0.001312 13 14 15 16 1 C -0.019372 0.000387 0.000206 0.000765 2 C -0.060085 0.000592 0.001265 -0.006931 3 H 0.000152 -0.000012 0.000000 -0.000001 4 H 0.000637 0.000581 -0.000012 0.000040 5 C 0.054237 0.000126 -0.011229 -0.017876 6 H 0.000276 0.000002 -0.000019 0.000524 7 H -0.004549 -0.000009 -0.000595 -0.000580 8 H -0.026417 0.000962 -0.001868 0.001772 9 C -0.093152 -0.038646 0.002355 0.001589 10 C 0.438661 0.404093 -0.047152 -0.049237 11 H 0.002332 -0.001217 -0.000045 0.000004 12 H 0.001682 0.001799 -0.000003 0.001312 13 C 5.397980 -0.039343 0.392796 0.400024 14 H -0.039343 0.453389 -0.001191 0.001821 15 H 0.392796 -0.001191 0.456985 -0.019426 16 H 0.400024 0.001821 -0.019426 0.449342 Mulliken charges: 1 1 C -0.442259 2 C -0.254456 3 H 0.218644 4 H 0.234189 5 C -0.439757 6 H 0.216044 7 H 0.225776 8 H 0.239538 9 C -0.432705 10 C -0.260909 11 H 0.222612 12 H 0.237687 13 C -0.445860 14 H 0.216665 15 H 0.227933 16 H 0.236859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010573 2 C -0.038412 5 C 0.025558 9 C 0.027593 10 C -0.044244 13 C 0.018932 Electronic spatial extent (au): = 571.7354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0266 Y= -0.1414 Z= 0.0767 Tot= 0.1630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7971 YY= -40.9780 ZZ= -37.5677 XY= -5.4603 XZ= 2.6690 YZ= 2.9482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3495 YY= -1.5304 ZZ= 1.8799 XY= -5.4603 XZ= 2.6690 YZ= 2.9482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6711 YYY= 0.3425 ZZZ= 0.5783 XYY= 0.7115 XXY= 0.4695 XXZ= 0.4894 XZZ= -0.6986 YZZ= -0.5465 YYZ= 0.6073 XYZ= 0.4428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.8060 YYYY= -338.6401 ZZZZ= -89.9045 XXXY= -23.3921 XXXZ= 15.2077 YYYX= -21.8212 YYYZ= 15.2119 ZZZX= 5.4432 ZZZY= 6.0868 XXYY= -119.7485 XXZZ= -76.0484 YYZZ= -71.0557 XXYZ= 3.8202 YYXZ= 3.4698 ZZXY= -2.5054 N-N= 2.313010715295D+02 E-N=-1.000767683423D+03 KE= 2.312111364702D+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 -0.014298147 0.023019769 -0.001679290 2 6 0.009759884 -0.052128847 -0.004663200 3 1 -0.000865025 -0.006608205 -0.001137778 4 1 -0.002535374 -0.030812953 0.003011424 5 6 0.021121954 0.036485801 0.003380398 6 1 -0.000176958 0.001463347 0.000471345 7 1 -0.000541003 -0.006035749 -0.001022118 8 1 -0.006257139 -0.029387524 0.000240734 9 6 -0.031665652 -0.022490590 -0.004282739 10 6 0.014143553 0.063328811 0.008415790 11 1 0.000093652 0.004357107 0.000309725 12 1 0.003705073 0.019828738 -0.002954529 13 6 0.003522551 -0.035461643 0.003129643 14 1 0.000094088 -0.001455874 -0.000698424 15 1 0.001744875 0.014387814 0.000908609 16 1 0.002153668 0.021509997 -0.003429590 ------------------------------------------------------------------- Cartesian Forces: Max 0.063328811 RMS 0.017986873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021502246 RMS 0.007154710 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00048662 RMS(Int)= 0.00031061 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00031061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885447 1.982803 0.000201 2 6 0 -2.236818 2.064010 0.309264 3 1 0 -0.149209 1.795211 0.756968 4 1 0 -0.538210 2.106516 -1.008649 5 6 0 -3.239052 2.304915 -0.620958 6 1 0 -2.526261 1.931307 1.336682 7 1 0 -4.269905 2.358455 -0.330752 8 1 0 -3.009274 2.444862 -1.660705 9 6 0 -0.429630 4.125757 -0.217304 10 6 0 -1.502696 4.262960 -1.088082 11 1 0 0.574181 4.020774 -0.579294 12 1 0 -0.575304 4.120678 0.846741 13 6 0 -2.824402 4.401328 -0.685689 14 1 0 -1.296427 4.262321 -2.143746 15 1 0 -3.618125 4.504241 -1.399241 16 1 0 -3.089884 4.409091 0.354959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388639 0.000000 3 H 1.072349 2.151930 0.000000 4 H 1.074085 2.150342 1.834568 0.000000 5 C 2.455413 1.388460 3.421346 2.735729 0.000000 6 H 2.116861 1.075628 2.450503 3.079549 2.116603 7 H 3.421287 2.151688 4.298897 3.801127 1.072261 8 H 2.735461 2.150003 3.800942 2.577946 1.073991 9 C 2.201666 2.791775 2.541513 2.171486 3.372130 10 C 2.600861 2.706824 3.365401 2.363640 2.658398 11 H 2.572870 3.538387 2.694814 2.255249 4.181705 12 H 2.320200 2.698035 2.365885 2.738740 3.542131 13 C 3.174785 2.607344 4.003719 3.255324 2.138007 14 H 3.156203 3.425517 3.977045 2.551633 3.150256 15 H 3.972860 3.283554 4.901169 3.922693 2.363568 16 H 3.297313 2.495839 3.954940 3.697609 2.324268 6 7 8 9 10 6 H 0.000000 7 H 2.450120 0.000000 8 H 3.079183 1.834512 0.000000 9 C 3.409742 4.228941 3.400497 0.000000 10 C 3.516215 3.443564 2.429641 1.388723 0.000000 11 H 4.201140 5.127402 4.061293 1.072238 2.151961 12 H 2.973150 4.259342 3.875546 1.073982 2.150312 13 C 3.206224 2.527606 2.193763 2.455658 1.388514 14 H 4.365718 3.969034 2.543684 2.116877 1.075628 15 H 3.911193 2.484127 2.163355 3.421509 2.151761 16 H 2.724126 2.463281 2.815598 2.735821 2.150090 11 12 13 14 15 11 H 0.000000 12 H 1.834358 0.000000 13 C 3.421477 2.735973 0.000000 14 H 2.450516 3.079463 2.116592 0.000000 15 H 4.299009 3.801357 1.072261 2.450121 0.000000 16 H 3.801183 2.578400 1.074005 3.079214 1.834478 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 -0.099114 1.569968 -0.261076 2 6 0 0.995630 0.910090 0.281524 3 1 0 -0.549796 2.406863 0.235336 4 1 0 -0.527144 1.259502 -1.195988 5 6 0 1.624314 -0.178351 -0.308284 6 1 0 1.382178 1.265618 1.220222 7 1 0 2.467967 -0.653646 0.152246 8 1 0 1.282211 -0.576144 -1.245398 9 6 0 -1.685813 0.133458 0.254827 10 6 0 -0.936511 -0.891969 -0.306954 11 1 0 -2.483539 0.603754 -0.285680 12 1 0 -1.486712 0.485733 1.249663 13 6 0 0.108483 -1.541061 0.336972 14 1 0 -1.181959 -1.204198 -1.306575 15 1 0 0.656984 -2.328446 -0.141479 16 1 0 0.397880 -1.271843 1.335600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534801 3.9733070 2.4485128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2698810700 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= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000026 0.000011 0.002001 Ang= -0.23 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=4724601. 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) = -231.569850711 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014333940 0.023021115 -0.001694632 2 6 0.009926923 -0.051977728 -0.004668268 3 1 -0.000854937 -0.006567396 -0.001137974 4 1 -0.002559341 -0.030793637 0.003074700 5 6 0.021041181 0.036617505 0.003319454 6 1 -0.000176674 0.001458328 0.000468328 7 1 -0.000545869 -0.006041826 -0.001037074 8 1 -0.006262023 -0.029400397 0.000223194 9 6 -0.031826965 -0.022429515 -0.004333472 10 6 0.014296944 0.063171436 0.008507925 11 1 0.000167390 0.004344644 0.000268828 12 1 0.003687525 0.019743373 -0.002955810 13 6 0.003442380 -0.035588227 0.003182107 14 1 0.000092523 -0.001455701 -0.000700153 15 1 0.001745815 0.014401968 0.000907007 16 1 0.002159068 0.021496059 -0.003424161 ------------------------------------------------------------------- Cartesian Forces: Max 0.063171436 RMS 0.017982888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021562259 RMS 0.007145068 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00055724 RMS(Int)= 0.00026764 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885310 1.983502 0.000098 2 6 0 -2.236810 2.063971 0.309210 3 1 0 -0.149017 1.796306 0.756909 4 1 0 -0.538200 2.106452 -1.008760 5 6 0 -3.239311 2.304019 -0.620916 6 1 0 -2.526088 1.931266 1.336674 7 1 0 -4.270170 2.357136 -0.330653 8 1 0 -3.009730 2.444791 -1.660555 9 6 0 -0.429791 4.125146 -0.217170 10 6 0 -1.502618 4.262977 -1.088112 11 1 0 0.574099 4.020272 -0.579144 12 1 0 -0.575554 4.119984 0.846862 13 6 0 -2.824203 4.401983 -0.685803 14 1 0 -1.296220 4.262380 -2.143751 15 1 0 -3.617892 4.505212 -1.399348 16 1 0 -3.089647 4.409830 0.354853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388733 0.000000 3 H 1.072349 2.151967 0.000000 4 H 1.073963 2.150378 1.834459 0.000000 5 C 2.455548 1.388440 3.421417 2.735957 0.000000 6 H 2.116912 1.075628 2.450471 3.079521 2.116552 7 H 3.421444 2.151726 4.298980 3.801352 1.072261 8 H 2.735639 2.149978 3.801099 2.578327 1.073953 9 C 2.200305 2.791207 2.539914 2.171058 3.372376 10 C 2.600245 2.706875 3.364640 2.363683 2.659302 11 H 2.571736 3.538007 2.693318 2.254880 4.182029 12 H 2.318947 2.697412 2.364214 2.738437 3.542274 13 C 3.174715 2.607946 4.003448 3.255698 2.139620 14 H 3.155665 3.425599 3.976359 2.551631 3.151159 15 H 3.972968 3.284237 4.901093 3.923150 2.365276 16 H 3.297275 2.496492 3.954676 3.697955 2.325718 6 7 8 9 10 6 H 0.000000 7 H 2.450137 0.000000 8 H 3.079124 1.834403 0.000000 9 C 3.409106 4.229332 3.400447 0.000000 10 C 3.516241 3.444607 2.429995 1.388703 0.000000 11 H 4.200650 5.127837 4.061455 1.072296 2.151907 12 H 2.972370 4.259620 3.875387 1.073982 2.150353 13 C 3.206825 2.529496 2.194347 2.455497 1.388439 14 H 4.365779 3.970095 2.544252 2.116896 1.075628 15 H 3.911912 2.486324 2.164122 3.421401 2.151727 16 H 2.724858 2.465179 2.815961 2.735523 2.149970 11 12 13 14 15 11 H 0.000000 12 H 1.834431 0.000000 13 C 3.421335 2.735874 0.000000 14 H 2.450450 3.079514 2.116561 0.000000 15 H 4.298917 3.801273 1.072261 2.450155 0.000000 16 H 3.800939 2.578128 1.074005 3.079146 1.834493 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 -0.099175 1.569500 -0.260920 2 6 0 0.995869 0.909812 0.281546 3 1 0 -0.549917 2.406274 0.235641 4 1 0 -0.526701 1.259652 -1.196128 5 6 0 1.624991 -0.178273 -0.308405 6 1 0 1.382323 1.265338 1.220284 7 1 0 2.468724 -0.653473 0.152077 8 1 0 1.282550 -0.576644 -1.245106 9 6 0 -1.685318 0.134345 0.254658 10 6 0 -0.936827 -0.891696 -0.307032 11 1 0 -2.483001 0.604835 -0.285860 12 1 0 -1.486066 0.486571 1.249481 13 6 0 0.107480 -1.541526 0.337099 14 1 0 -1.182425 -1.203807 -1.306654 15 1 0 0.655587 -2.329279 -0.141198 16 1 0 0.396806 -1.272431 1.335781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535836 3.9728930 2.4484040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2659067448 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= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000027 0.000138 Ang= -0.02 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=4724601. 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) = -231.569844854 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014150905 0.023140831 -0.001699780 2 6 0.009586893 -0.051901295 -0.004781327 3 1 -0.000858949 -0.006618930 -0.001144920 4 1 -0.002534318 -0.030815140 0.002989831 5 6 0.021155650 0.036442003 0.003517470 6 1 -0.000176155 0.001456230 0.000468588 7 1 -0.000536120 -0.005993886 -0.001013131 8 1 -0.006226506 -0.029356789 0.000197345 9 6 -0.031619325 -0.022645872 -0.004164333 10 6 0.013873273 0.063220251 0.008414465 11 1 0.000135436 0.004359285 0.000302423 12 1 0.003697533 0.019828649 -0.002952118 13 6 0.003668837 -0.035381292 0.003090958 14 1 0.000096165 -0.001455138 -0.000697413 15 1 0.001741655 0.014314800 0.000906226 16 1 0.002146837 0.021406293 -0.003434283 ------------------------------------------------------------------- Cartesian Forces: Max 0.063220251 RMS 0.017953474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021387784 RMS 0.007131708 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01444 0.01540 0.01740 0.02240 0.02577 Eigenvalues --- 0.02630 0.03064 0.03582 0.03952 0.04276 Eigenvalues --- 0.05342 0.05653 0.06413 0.07388 0.07629 Eigenvalues --- 0.08538 0.08907 0.09596 0.09772 0.10331 Eigenvalues --- 0.10650 0.11498 0.13170 0.14379 0.15716 Eigenvalues --- 0.16000 0.16001 0.20249 0.32358 0.33624 Eigenvalues --- 0.34783 0.36528 0.36528 0.36729 0.36732 Eigenvalues --- 0.36935 0.36946 0.36946 0.41052 0.44890 Eigenvalues --- 0.47556 0.47587 Eigenvectors required to have negative eigenvalues: R4 D3 R11 D7 A9 1 0.60709 0.25935 -0.25861 -0.23606 0.22236 D4 D33 R7 D36 D37 1 0.20943 -0.16695 0.16171 -0.15153 -0.14969 RFO step: Lambda0=1.536001310D-03 Lambda=-3.85555068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03595276 RMS(Int)= 0.00125092 Iteration 2 RMS(Cart)= 0.00084152 RMS(Int)= 0.00088005 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00088005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62426 -0.02150 0.00000 -0.03740 -0.03745 2.58681 R2 2.02645 -0.00024 0.00000 -0.00009 -0.00009 2.02635 R3 2.02953 -0.00883 0.00000 -0.01235 -0.01277 2.01676 R4 4.15740 0.01427 0.00000 0.18023 0.17990 4.33730 R5 2.62381 -0.00496 0.00000 0.00807 0.00853 2.63234 R6 2.03264 0.00032 0.00000 0.00003 0.00003 2.03267 R7 4.10265 0.01387 0.00000 0.12257 0.12302 4.22567 R8 4.26123 0.00539 0.00000 0.08197 0.08215 4.34338 R9 2.02628 -0.00006 0.00000 -0.00010 -0.00010 2.02618 R10 2.02958 -0.00771 0.00000 -0.01326 -0.01228 2.01730 R11 4.03967 0.01311 0.00000 -0.03132 -0.03026 4.00941 R12 4.14575 0.01612 0.00000 0.13720 0.13568 4.28142 R13 2.62426 -0.02071 0.00000 -0.03911 -0.03955 2.58471 R14 2.02645 -0.00039 0.00000 0.00001 -0.00013 2.02631 R15 2.02953 -0.00353 0.00000 -0.00393 -0.00393 2.02561 R16 2.62381 -0.01307 0.00000 -0.00120 -0.00110 2.62271 R17 2.03264 0.00070 0.00000 0.00123 0.00123 2.03387 R18 2.02628 -0.00051 0.00000 -0.00098 -0.00098 2.02530 R19 2.02958 -0.00370 0.00000 -0.00398 -0.00398 2.02559 A1 2.11917 -0.00264 0.00000 -0.00223 -0.00191 2.11726 A2 2.11407 0.00253 0.00000 0.00763 0.00731 2.12137 A3 1.73816 -0.00161 0.00000 -0.01772 -0.01734 1.72082 A4 2.04995 0.00011 0.00000 -0.00540 -0.00547 2.04448 A5 1.66845 0.00619 0.00000 0.02396 0.02378 1.69224 A6 2.16951 -0.00457 0.00000 -0.00697 -0.00711 2.16241 A7 2.05691 0.00253 0.00000 0.00433 0.00398 2.06089 A8 2.05676 0.00204 0.00000 0.00265 0.00234 2.05910 A9 1.64828 0.00123 0.00000 0.03503 0.03498 1.68326 A10 2.11923 -0.00251 0.00000 -0.00554 -0.00820 2.11103 A11 2.11389 0.00592 0.00000 0.01228 0.00746 2.12135 A12 1.62069 0.01033 0.00000 0.04944 0.04957 1.67025 A13 2.05007 -0.00341 0.00000 -0.00658 -0.01098 2.03908 A14 1.71711 0.00041 0.00000 0.00628 0.00620 1.72330 A15 1.56919 0.00916 0.00000 0.01240 0.01233 1.58152 A16 1.70326 -0.00581 0.00000 -0.01946 -0.01957 1.68370 A17 1.43975 0.00808 0.00000 0.02227 0.02213 1.46188 A18 1.39476 0.00880 0.00000 0.02472 0.02462 1.41938 A19 1.92833 0.00412 0.00000 -0.00087 -0.00055 1.92778 A20 2.11917 -0.00363 0.00000 -0.00886 -0.00845 2.11072 A21 2.11407 0.00418 0.00000 0.00525 0.00470 2.11877 A22 2.04995 -0.00055 0.00000 0.00360 0.00363 2.05358 A23 2.16951 -0.00413 0.00000 -0.00503 -0.00569 2.16382 A24 2.05691 0.00194 0.00000 0.00285 0.00287 2.05978 A25 2.05676 0.00219 0.00000 0.00219 0.00223 2.05899 A26 1.66652 -0.00257 0.00000 0.01632 0.01566 1.68217 A27 1.54162 0.00909 0.00000 0.02719 0.02759 1.56921 A28 1.50048 0.00892 0.00000 0.04241 0.04279 1.54327 A29 1.43286 0.00054 0.00000 0.01615 0.01719 1.45005 A30 1.29482 0.00852 0.00000 0.03231 0.03223 1.32705 A31 2.00008 0.00497 0.00000 0.03046 0.02954 2.02962 A32 2.11923 -0.00150 0.00000 -0.00706 -0.00845 2.11078 A33 2.11389 0.00135 0.00000 0.00571 0.00449 2.11838 A34 2.05007 0.00015 0.00000 0.00138 -0.00025 2.04982 D1 3.14088 -0.00581 0.00000 -0.04002 -0.03968 3.10120 D2 -0.00112 0.00310 0.00000 0.00415 0.00436 0.00325 D3 -0.00089 -0.01251 0.00000 -0.02699 -0.02651 -0.02740 D4 3.14030 -0.00360 0.00000 0.01718 0.01753 -3.12535 D5 1.34921 -0.01142 0.00000 -0.05661 -0.05638 1.29283 D6 -1.79278 -0.00252 0.00000 -0.01243 -0.01234 -1.80512 D7 1.99082 -0.00224 0.00000 -0.04594 -0.04572 1.94510 D8 -1.15094 -0.00868 0.00000 -0.03341 -0.03308 -1.18402 D9 -0.89365 -0.00450 0.00000 0.00301 0.00341 -0.89024 D10 -3.01798 -0.00179 0.00000 0.01161 0.01172 -3.00626 D11 1.22589 -0.00237 0.00000 0.00456 0.00493 1.23083 D12 -3.04414 -0.00304 0.00000 0.00298 0.00323 -3.04091 D13 1.11472 -0.00033 0.00000 0.01158 0.01154 1.12626 D14 -0.92460 -0.00091 0.00000 0.00453 0.00475 -0.91984 D15 -3.14152 -0.00073 0.00000 -0.02530 -0.02527 3.11640 D16 -0.00009 0.01586 0.00000 0.14333 0.14401 0.14392 D17 -1.36776 0.00587 0.00000 0.01251 0.01195 -1.35582 D18 0.00048 -0.00963 0.00000 -0.06947 -0.06927 -0.06879 D19 -3.14128 0.00696 0.00000 0.09916 0.10001 -3.04127 D20 1.77423 -0.00304 0.00000 -0.03166 -0.03205 1.74218 D21 2.20743 -0.00057 0.00000 0.01672 0.01731 2.22473 D22 1.02614 0.00107 0.00000 0.00610 0.00739 1.03353 D23 -3.13803 0.00036 0.00000 0.00197 0.00269 -3.13534 D24 -1.08413 -0.00097 0.00000 -0.00218 -0.00114 -1.08527 D25 -3.12175 0.00069 0.00000 0.01160 0.01131 -3.11044 D26 -1.00273 -0.00002 0.00000 0.00747 0.00660 -0.99612 D27 1.05117 -0.00135 0.00000 0.00333 0.00278 1.05394 D28 1.41568 -0.00127 0.00000 -0.02850 -0.02849 1.38718 D29 -1.72632 0.00643 0.00000 0.00962 0.00963 -1.71669 D30 1.88282 -0.00602 0.00000 -0.04839 -0.04774 1.83507 D31 -1.25918 0.00169 0.00000 -0.01027 -0.00962 -1.26880 D32 3.14088 -0.00278 0.00000 -0.04455 -0.04468 3.09620 D33 -0.00112 0.00492 0.00000 -0.00643 -0.00655 -0.00767 D34 -0.00089 -0.01595 0.00000 -0.06169 -0.06162 -0.06251 D35 3.14030 -0.00824 0.00000 -0.02356 -0.02350 3.11680 D36 -1.54640 0.00756 0.00000 0.01640 0.01625 -1.53015 D37 -1.99009 0.01026 0.00000 0.03023 0.03056 -1.95954 D38 -3.14152 -0.00140 0.00000 -0.02484 -0.02465 3.11702 D39 -0.00009 0.01657 0.00000 0.07633 0.07650 0.07641 D40 1.59560 -0.00014 0.00000 -0.02172 -0.02186 1.57374 D41 1.15190 0.00256 0.00000 -0.00789 -0.00755 1.14435 D42 0.00048 -0.00910 0.00000 -0.06296 -0.06276 -0.06228 D43 -3.14128 0.00887 0.00000 0.03820 0.03839 -3.10288 Item Value Threshold Converged? Maximum Force 0.021503 0.000450 NO RMS Force 0.007155 0.000300 NO Maximum Displacement 0.130546 0.001800 NO RMS Displacement 0.036080 0.001200 NO Predicted change in Energy=-1.734050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897435 1.928787 0.010665 2 6 0 -2.229420 2.021782 0.312341 3 1 0 -0.166767 1.729328 0.769722 4 1 0 -0.539973 2.062880 -0.985931 5 6 0 -3.218110 2.324194 -0.621157 6 1 0 -2.526559 1.891802 1.337926 7 1 0 -4.251358 2.362507 -0.337326 8 1 0 -3.003071 2.375984 -1.665498 9 6 0 -0.443527 4.165608 -0.231277 10 6 0 -1.500399 4.302391 -1.088660 11 1 0 0.555462 4.046712 -0.602311 12 1 0 -0.580132 4.188743 0.831636 13 6 0 -2.822426 4.407841 -0.679593 14 1 0 -1.298178 4.294306 -2.145739 15 1 0 -3.611533 4.535944 -1.393410 16 1 0 -3.083035 4.456418 0.359007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368883 0.000000 3 H 1.072300 2.132900 0.000000 4 H 1.067222 2.131063 1.825611 0.000000 5 C 2.437433 1.392975 3.405746 2.715467 0.000000 6 H 2.101675 1.075644 2.432668 3.062042 2.122077 7 H 3.399708 2.150906 4.279060 3.779529 1.072207 8 H 2.728225 2.153101 3.793821 2.574237 1.067508 9 C 2.295199 2.842697 2.648406 2.236128 3.352779 10 C 2.684414 2.774068 3.442791 2.438930 2.661270 11 H 2.640503 3.562653 2.788253 2.298419 4.148164 12 H 2.425299 2.772280 2.494679 2.797222 3.542044 13 C 3.213683 2.651201 4.040726 3.286681 2.121690 14 H 3.225888 3.474728 4.044640 2.626650 3.145128 15 H 4.016842 3.337788 4.941927 3.964412 2.375498 16 H 3.359629 2.580366 4.013767 3.742331 2.350605 6 7 8 9 10 6 H 0.000000 7 H 2.450095 0.000000 8 H 3.079294 1.822758 0.000000 9 C 3.460002 4.214499 3.436715 0.000000 10 C 3.571031 3.448975 2.510341 1.367770 0.000000 11 H 4.231667 5.100223 4.072450 1.072278 2.128020 12 H 3.053005 4.263743 3.923316 1.071905 2.132450 13 C 3.238576 2.518410 2.265632 2.432864 1.387880 14 H 4.406457 3.965284 2.610986 2.100514 1.076279 15 H 3.953334 2.499703 2.260461 3.394697 2.145765 16 H 2.800929 2.496861 2.904000 2.720296 2.150395 11 12 13 14 15 11 H 0.000000 12 H 1.834653 0.000000 13 C 3.398016 2.712877 0.000000 14 H 2.424759 3.064555 2.117972 0.000000 15 H 4.269547 3.776344 1.071744 2.444586 0.000000 16 H 3.785585 2.561163 1.071899 3.079894 1.832102 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 0.463814 1.543751 -0.252367 2 6 0 1.262071 0.568949 0.282787 3 1 0 0.314013 2.479279 0.249802 4 1 0 -0.044983 1.402059 -1.179735 5 6 0 1.457355 -0.681506 -0.299111 6 1 0 1.736332 0.765254 1.228065 7 1 0 2.111973 -1.402429 0.149638 8 1 0 1.089843 -0.906543 -1.275772 9 6 0 -1.579830 0.627951 0.250395 10 6 0 -1.201172 -0.561158 -0.309455 11 1 0 -2.167931 1.334570 -0.301517 12 1 0 -1.314352 0.880544 1.257718 13 6 0 -0.398382 -1.497402 0.327087 14 1 0 -1.517184 -0.768896 -1.317104 15 1 0 -0.149496 -2.424654 -0.149246 16 1 0 -0.081357 -1.362702 1.342133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569813 3.8615205 2.4055940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3431473798 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= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986760 -0.003613 0.002230 0.162129 Ang= -18.67 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=4724556. 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) = -231.588337000 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0014 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 -0.011520821 0.015493244 0.004252125 2 6 0.012497335 -0.040597110 -0.000296428 3 1 -0.000009134 -0.004237144 -0.000756305 4 1 -0.001056005 -0.023880501 -0.001888803 5 6 0.011160592 0.045506956 0.000662344 6 1 -0.000650746 0.001490477 0.000226054 7 1 -0.000833862 -0.005683813 -0.000786833 8 1 -0.003098165 -0.022615469 -0.003129281 9 6 -0.020115468 -0.013344008 -0.005243817 10 6 0.021381053 0.047768108 0.004067060 11 1 0.000946616 0.003860565 0.001450748 12 1 0.003041133 0.012795306 -0.001643655 13 6 -0.014047185 -0.048087744 0.003924892 14 1 -0.000745900 -0.001440878 -0.000279013 15 1 0.000873468 0.014086786 0.000990010 16 1 0.002177088 0.018885224 -0.001549098 ------------------------------------------------------------------- Cartesian Forces: Max 0.048087744 RMS 0.015944482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014615247 RMS 0.005028040 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02974 0.01500 0.01598 0.02035 0.02246 Eigenvalues --- 0.02600 0.03018 0.03461 0.03828 0.04009 Eigenvalues --- 0.05298 0.05718 0.06652 0.07249 0.07598 Eigenvalues --- 0.08686 0.09064 0.09542 0.09844 0.10240 Eigenvalues --- 0.10886 0.11463 0.13452 0.14280 0.15822 Eigenvalues --- 0.15987 0.16004 0.20130 0.32409 0.33606 Eigenvalues --- 0.34992 0.36528 0.36528 0.36730 0.36735 Eigenvalues --- 0.36935 0.36946 0.36946 0.41372 0.44660 Eigenvalues --- 0.47554 0.47748 Eigenvectors required to have negative eigenvalues: R4 R11 D7 R7 A9 1 0.57013 -0.38095 -0.22110 0.20961 0.18218 D3 D4 D19 D16 R8 1 0.17607 0.17428 0.16479 0.16265 0.16115 RFO step: Lambda0=7.157540632D-03 Lambda=-2.99495094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03698356 RMS(Int)= 0.00177091 Iteration 2 RMS(Cart)= 0.00127568 RMS(Int)= 0.00119199 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00119199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58681 -0.01384 0.00000 -0.00242 -0.00232 2.58449 R2 2.02635 0.00025 0.00000 0.00032 0.00032 2.02667 R3 2.01676 -0.00212 0.00000 -0.00913 -0.00791 2.00885 R4 4.33730 0.00978 0.00000 -0.19616 -0.19516 4.14214 R5 2.63234 0.00542 0.00000 -0.00421 -0.00469 2.62765 R6 2.03267 0.00022 0.00000 0.00083 0.00083 2.03350 R7 4.22567 0.01066 0.00000 0.01282 0.01200 4.23767 R8 4.34338 0.00539 0.00000 0.01231 0.01246 4.35585 R9 2.02618 0.00039 0.00000 0.00087 0.00087 2.02705 R10 2.01730 -0.00178 0.00000 -0.00071 -0.00079 2.01650 R11 4.00941 -0.00210 0.00000 0.05114 0.05063 4.06004 R12 4.28142 0.01017 0.00000 0.11073 0.11086 4.39228 R13 2.58471 -0.01292 0.00000 0.00134 0.00177 2.58648 R14 2.02631 -0.00009 0.00000 -0.00011 -0.00107 2.02524 R15 2.02561 -0.00174 0.00000 -0.00366 -0.00366 2.02195 R16 2.62271 0.00327 0.00000 -0.00513 -0.00524 2.61748 R17 2.03387 0.00014 0.00000 -0.00021 -0.00021 2.03366 R18 2.02530 0.00038 0.00000 0.00129 0.00129 2.02659 R19 2.02559 -0.00117 0.00000 -0.00261 -0.00261 2.02298 A1 2.11726 -0.00156 0.00000 -0.00741 -0.00974 2.10752 A2 2.12137 0.00191 0.00000 0.01725 0.01217 2.13355 A3 1.72082 -0.00158 0.00000 0.03422 0.03308 1.75390 A4 2.04448 -0.00031 0.00000 -0.00805 -0.01236 2.03213 A5 1.69224 0.00425 0.00000 0.01349 0.01460 1.70684 A6 2.16241 -0.00243 0.00000 -0.01354 -0.01510 2.14730 A7 2.06089 0.00199 0.00000 0.00893 0.00877 2.06966 A8 2.05910 0.00020 0.00000 0.00215 0.00195 2.06104 A9 1.68326 -0.00017 0.00000 -0.10309 -0.10137 1.58189 A10 2.11103 -0.00171 0.00000 -0.00608 -0.00688 2.10415 A11 2.12135 0.00097 0.00000 0.00042 -0.00147 2.11988 A12 1.67025 0.00761 0.00000 0.02932 0.02927 1.69952 A13 2.03908 -0.00155 0.00000 -0.00849 -0.01006 2.02903 A14 1.72330 -0.00045 0.00000 0.02161 0.02127 1.74457 A15 1.58152 0.00591 0.00000 0.07255 0.07345 1.65497 A16 1.68370 -0.00304 0.00000 0.00366 0.00324 1.68694 A17 1.46188 0.00415 0.00000 0.04095 0.04104 1.50293 A18 1.41938 0.00564 0.00000 0.05626 0.05764 1.47702 A19 1.92778 0.00240 0.00000 0.05232 0.05030 1.97808 A20 2.11072 -0.00178 0.00000 -0.01330 -0.01557 2.09514 A21 2.11877 0.00263 0.00000 0.01353 0.00961 2.12838 A22 2.05358 -0.00097 0.00000 -0.00220 -0.00407 2.04951 A23 2.16382 -0.00230 0.00000 -0.01929 -0.02075 2.14307 A24 2.05978 0.00171 0.00000 0.01078 0.01024 2.07003 A25 2.05899 0.00039 0.00000 0.00607 0.00554 2.06453 A26 1.68217 -0.00117 0.00000 0.00214 0.00258 1.68475 A27 1.56921 0.00771 0.00000 0.04885 0.04857 1.61779 A28 1.54327 0.00764 0.00000 0.03759 0.03763 1.58089 A29 1.45005 -0.00003 0.00000 0.01526 0.01590 1.46595 A30 1.32705 0.00734 0.00000 0.04291 0.04288 1.36993 A31 2.02962 0.00628 0.00000 0.02507 0.02497 2.05459 A32 2.11078 -0.00065 0.00000 -0.00461 -0.00537 2.10541 A33 2.11838 -0.00055 0.00000 0.00072 -0.00086 2.11752 A34 2.04982 -0.00018 0.00000 -0.00476 -0.00687 2.04295 D1 3.10120 -0.00464 0.00000 -0.00310 -0.00274 3.09846 D2 0.00325 0.00187 0.00000 0.06486 0.06502 0.06826 D3 -0.02740 -0.00871 0.00000 -0.17199 -0.17263 -0.20003 D4 -3.12535 -0.00220 0.00000 -0.10403 -0.10488 3.05296 D5 1.29283 -0.00826 0.00000 -0.03984 -0.03926 1.25358 D6 -1.80512 -0.00176 0.00000 0.02813 0.02850 -1.77662 D7 1.94510 -0.00236 0.00000 0.09203 0.09445 2.03954 D8 -1.18402 -0.00626 0.00000 -0.07012 -0.06856 -1.25258 D9 -0.89024 -0.00289 0.00000 -0.02216 -0.02363 -0.91387 D10 -3.00626 -0.00167 0.00000 -0.01912 -0.02021 -3.02647 D11 1.23083 -0.00119 0.00000 -0.01958 -0.01941 1.21141 D12 -3.04091 -0.00199 0.00000 -0.02634 -0.02637 -3.06728 D13 1.12626 -0.00077 0.00000 -0.02330 -0.02295 1.10331 D14 -0.91984 -0.00029 0.00000 -0.02377 -0.02216 -0.94200 D15 3.11640 -0.00193 0.00000 0.02415 0.02385 3.14025 D16 0.14392 0.01462 0.00000 0.12626 0.12575 0.26967 D17 -1.35582 0.00200 0.00000 0.06722 0.06632 -1.28950 D18 -0.06879 -0.00838 0.00000 -0.04359 -0.04343 -0.11222 D19 -3.04127 0.00816 0.00000 0.05852 0.05847 -2.98280 D20 1.74218 -0.00446 0.00000 -0.00052 -0.00096 1.74122 D21 2.22473 -0.00020 0.00000 -0.00968 -0.00880 2.21593 D22 1.03353 -0.00022 0.00000 -0.01882 -0.01971 1.01382 D23 -3.13534 0.00005 0.00000 -0.01699 -0.01780 3.13005 D24 -1.08527 -0.00050 0.00000 -0.02392 -0.02379 -1.10906 D25 -3.11044 -0.00022 0.00000 -0.01321 -0.01385 -3.12429 D26 -0.99612 0.00005 0.00000 -0.01138 -0.01194 -1.00806 D27 1.05394 -0.00050 0.00000 -0.01831 -0.01793 1.03601 D28 1.38718 -0.00315 0.00000 -0.03881 -0.03752 1.34966 D29 -1.71669 0.00283 0.00000 0.03886 0.03990 -1.67679 D30 1.83507 -0.00520 0.00000 -0.03520 -0.03510 1.79998 D31 -1.26880 0.00079 0.00000 0.04247 0.04232 -1.22647 D32 3.09620 -0.00329 0.00000 0.00823 0.00843 3.10463 D33 -0.00767 0.00269 0.00000 0.08589 0.08585 0.07818 D34 -0.06251 -0.01148 0.00000 -0.13050 -0.13103 -0.19354 D35 3.11680 -0.00549 0.00000 -0.05284 -0.05360 3.06320 D36 -1.53015 0.00526 0.00000 0.10062 0.10011 -1.43004 D37 -1.95954 0.00616 0.00000 0.10706 0.10653 -1.85301 D38 3.11702 -0.00300 0.00000 0.04258 0.04231 -3.12386 D39 0.07641 0.01348 0.00000 0.14634 0.14599 0.22241 D40 1.57374 -0.00070 0.00000 0.02308 0.02302 1.59676 D41 1.14435 0.00020 0.00000 0.02952 0.02944 1.17379 D42 -0.06228 -0.00896 0.00000 -0.03496 -0.03478 -0.09706 D43 -3.10288 0.00752 0.00000 0.06880 0.06890 -3.03399 Item Value Threshold Converged? Maximum Force 0.014615 0.000450 NO RMS Force 0.005028 0.000300 NO Maximum Displacement 0.149142 0.001800 NO RMS Displacement 0.036977 0.001200 NO Predicted change in Energy=-1.221192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884908 1.968500 0.000294 2 6 0 -2.215052 1.998846 0.316950 3 1 0 -0.147644 1.754767 0.749260 4 1 0 -0.539884 2.013077 -1.004207 5 6 0 -3.206308 2.319406 -0.603990 6 1 0 -2.502551 1.866975 1.345498 7 1 0 -4.238603 2.329934 -0.312655 8 1 0 -3.011894 2.322022 -1.653215 9 6 0 -0.477007 4.111306 -0.215410 10 6 0 -1.501718 4.335571 -1.094633 11 1 0 0.527172 4.010880 -0.576109 12 1 0 -0.616672 4.170287 0.843766 13 6 0 -2.824705 4.431729 -0.695901 14 1 0 -1.285569 4.334496 -2.148867 15 1 0 -3.602373 4.592090 -1.416743 16 1 0 -3.088747 4.535340 0.336355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367653 0.000000 3 H 1.072469 2.126180 0.000000 4 H 1.063038 2.133505 1.815275 0.000000 5 C 2.424292 1.390495 3.391980 2.713637 0.000000 6 H 2.106336 1.076084 2.431805 3.065048 2.121431 7 H 3.387601 2.144943 4.265493 3.776131 1.072670 8 H 2.717194 2.149640 3.781217 2.574392 1.067088 9 C 2.191924 2.786879 2.567556 2.242481 3.288006 10 C 2.679990 2.821648 3.448769 2.515409 2.685382 11 H 2.549024 3.516479 2.702226 2.305014 4.098869 12 H 2.373028 2.747273 2.462449 2.841558 3.496851 13 C 3.211697 2.704896 4.052317 3.341457 2.148482 14 H 3.221391 3.521286 4.043392 2.693563 3.183783 15 H 4.034332 3.413981 4.967608 4.024964 2.445921 16 H 3.399782 2.682820 4.068435 3.828266 2.410069 6 7 8 9 10 6 H 0.000000 7 H 2.444929 0.000000 8 H 3.075513 1.817135 0.000000 9 C 3.402393 4.163214 3.419719 0.000000 10 C 3.612460 3.482041 2.578183 1.368708 0.000000 11 H 4.179487 5.060395 4.066619 1.071710 2.119123 12 H 3.018860 4.224049 3.922765 1.069971 2.137291 13 C 3.293790 2.561938 2.324296 2.417691 1.385109 14 H 4.447504 4.013771 2.697392 2.107568 1.076165 15 H 4.033093 2.596373 2.357497 3.382643 2.140633 16 H 2.912416 2.570447 2.977091 2.702857 2.146228 11 12 13 14 15 11 H 0.000000 12 H 1.830254 0.000000 13 C 3.380317 2.704503 0.000000 14 H 2.421637 3.070869 2.118845 0.000000 15 H 4.254129 3.768585 1.072426 2.443347 0.000000 16 H 3.765968 2.549879 1.070517 3.077031 1.827672 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 0.705039 1.422742 -0.247181 2 6 0 1.362304 0.343312 0.275609 3 1 0 0.740936 2.376395 0.242154 4 1 0 0.258401 1.402269 -1.211621 5 6 0 1.307237 -0.925150 -0.291354 6 1 0 1.863497 0.454241 1.221366 7 1 0 1.839892 -1.744105 0.151603 8 1 0 0.953628 -1.075329 -1.286887 9 6 0 -1.366350 0.909573 0.253356 10 6 0 -1.313434 -0.339320 -0.304162 11 1 0 -1.826771 1.716556 -0.280830 12 1 0 -1.087764 1.087579 1.270971 13 6 0 -0.695106 -1.412212 0.316404 14 1 0 -1.675011 -0.470610 -1.309228 15 1 0 -0.659975 -2.372634 -0.159466 16 1 0 -0.404971 -1.368039 1.345907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683431 3.8811962 2.4134490 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5438468485 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995597 -0.001132 -0.001266 0.093723 Ang= -10.76 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=4724562. 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) = -231.600185610 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0014 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 0.001723140 0.013345853 0.003321828 2 6 -0.003880171 -0.025743657 -0.004324024 3 1 0.000498132 -0.004061464 -0.000663296 4 1 -0.001149903 -0.020071118 -0.004787053 5 6 0.009629372 0.029599503 0.004628858 6 1 0.000240260 0.002213445 -0.000105447 7 1 -0.000740529 -0.003058510 -0.000499296 8 1 -0.001678677 -0.015650065 -0.002432002 9 6 -0.009127833 -0.014424470 -0.000986228 10 6 0.004519140 0.036108061 0.004271187 11 1 0.002226876 0.003548433 0.002463558 12 1 0.002351381 0.012944364 -0.000620113 13 6 -0.006329864 -0.034918069 -0.000857474 14 1 -0.000277537 -0.001347233 0.000270812 15 1 0.000430750 0.009305797 0.001091610 16 1 0.001565464 0.012209131 -0.000772920 ------------------------------------------------------------------- Cartesian Forces: Max 0.036108061 RMS 0.011111146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010099220 RMS 0.003241840 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02982 0.01400 0.01793 0.01874 0.02250 Eigenvalues --- 0.02605 0.03047 0.03409 0.03970 0.04083 Eigenvalues --- 0.05341 0.05694 0.06870 0.07319 0.07907 Eigenvalues --- 0.08681 0.09160 0.09439 0.09665 0.10029 Eigenvalues --- 0.10844 0.11741 0.13416 0.14147 0.15830 Eigenvalues --- 0.15889 0.15927 0.20048 0.32285 0.33589 Eigenvalues --- 0.34894 0.36528 0.36529 0.36730 0.36739 Eigenvalues --- 0.36935 0.36946 0.36946 0.41682 0.44887 Eigenvalues --- 0.47560 0.47780 Eigenvectors required to have negative eigenvalues: R4 R11 D7 D19 A9 1 0.56652 -0.37821 -0.22213 0.18774 0.18769 R7 D16 D3 D4 R8 1 0.18566 0.18079 0.17929 0.17344 0.14345 RFO step: Lambda0=2.246371788D-03 Lambda=-2.07386318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.03131786 RMS(Int)= 0.00201048 Iteration 2 RMS(Cart)= 0.00134555 RMS(Int)= 0.00135825 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00135825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58449 -0.00028 0.00000 0.02063 0.02075 2.60524 R2 2.02667 0.00069 0.00000 0.00275 0.00275 2.02943 R3 2.00885 -0.00011 0.00000 0.00005 0.00140 2.01025 R4 4.14214 0.00511 0.00000 -0.15731 -0.15662 3.98551 R5 2.62765 -0.00090 0.00000 -0.01420 -0.01430 2.61336 R6 2.03350 -0.00044 0.00000 -0.00163 -0.00163 2.03188 R7 4.23767 0.00937 0.00000 0.07619 0.07543 4.31311 R8 4.35585 0.00523 0.00000 0.07021 0.07051 4.42636 R9 2.02705 0.00055 0.00000 0.00231 0.00231 2.02936 R10 2.01650 -0.00001 0.00000 0.00378 0.00405 2.02056 R11 4.06004 -0.00319 0.00000 -0.01365 -0.01392 4.04612 R12 4.39228 0.00691 0.00000 0.11072 0.11053 4.50282 R13 2.58648 -0.00175 0.00000 0.01856 0.01864 2.60513 R14 2.02524 0.00070 0.00000 0.00309 0.00202 2.02726 R15 2.02195 -0.00021 0.00000 0.00016 0.00016 2.02211 R16 2.61748 -0.00124 0.00000 -0.01051 -0.01062 2.60686 R17 2.03366 -0.00032 0.00000 -0.00195 -0.00195 2.03170 R18 2.02659 0.00035 0.00000 0.00193 0.00193 2.02853 R19 2.02298 0.00005 0.00000 0.00112 0.00112 2.02410 A1 2.10752 -0.00006 0.00000 -0.00379 -0.00591 2.10161 A2 2.13355 0.00050 0.00000 0.00174 -0.00332 2.13022 A3 1.75390 -0.00201 0.00000 0.01412 0.01288 1.76678 A4 2.03213 -0.00091 0.00000 -0.02000 -0.02512 2.00700 A5 1.70684 0.00266 0.00000 0.01958 0.02112 1.72795 A6 2.14730 -0.00066 0.00000 -0.00697 -0.00861 2.13869 A7 2.06966 0.00029 0.00000 0.00098 0.00057 2.07023 A8 2.06104 -0.00005 0.00000 -0.00119 -0.00162 2.05942 A9 1.58189 -0.00205 0.00000 -0.11181 -0.11037 1.47152 A10 2.10415 -0.00115 0.00000 -0.00617 -0.00679 2.09736 A11 2.11988 -0.00073 0.00000 -0.01276 -0.01508 2.10480 A12 1.69952 0.00456 0.00000 0.02156 0.02212 1.72165 A13 2.02903 -0.00054 0.00000 -0.00515 -0.00717 2.02185 A14 1.74457 -0.00062 0.00000 0.00515 0.00472 1.74929 A15 1.65497 0.00336 0.00000 0.06267 0.06325 1.71822 A16 1.68694 -0.00233 0.00000 0.00119 0.00020 1.68714 A17 1.50293 0.00489 0.00000 0.06827 0.06981 1.57273 A18 1.47702 0.00379 0.00000 0.05996 0.06113 1.53815 A19 1.97808 0.00391 0.00000 0.07014 0.06878 2.04686 A20 2.09514 0.00048 0.00000 0.00082 -0.00164 2.09351 A21 2.12838 -0.00057 0.00000 -0.01205 -0.01756 2.11082 A22 2.04951 -0.00085 0.00000 -0.00931 -0.01185 2.03766 A23 2.14307 -0.00071 0.00000 -0.01006 -0.01205 2.13103 A24 2.07003 0.00021 0.00000 0.00103 0.00046 2.07048 A25 2.06453 0.00007 0.00000 0.00080 0.00029 2.06482 A26 1.68475 0.00037 0.00000 0.01298 0.01312 1.69787 A27 1.61779 0.00477 0.00000 0.04638 0.04616 1.66395 A28 1.58089 0.00447 0.00000 0.03795 0.03837 1.61926 A29 1.46595 0.00057 0.00000 0.01766 0.01866 1.48461 A30 1.36993 0.00487 0.00000 0.04881 0.04867 1.41860 A31 2.05459 0.00388 0.00000 0.02860 0.02827 2.08286 A32 2.10541 -0.00046 0.00000 -0.00150 -0.00276 2.10266 A33 2.11752 -0.00095 0.00000 -0.01147 -0.01332 2.10419 A34 2.04295 -0.00048 0.00000 -0.00629 -0.00856 2.03439 D1 3.09846 -0.00233 0.00000 0.00459 0.00530 3.10376 D2 0.06826 0.00221 0.00000 0.08168 0.08201 0.15028 D3 -0.20003 -0.00603 0.00000 -0.16905 -0.16917 -0.36920 D4 3.05296 -0.00148 0.00000 -0.09196 -0.09246 2.96050 D5 1.25358 -0.00420 0.00000 -0.02735 -0.02695 1.22663 D6 -1.77662 0.00034 0.00000 0.04974 0.04977 -1.72685 D7 2.03954 -0.00123 0.00000 0.07990 0.08175 2.12130 D8 -1.25258 -0.00471 0.00000 -0.08541 -0.08244 -1.33502 D9 -0.91387 0.00000 0.00000 -0.00092 -0.00259 -0.91646 D10 -3.02647 -0.00073 0.00000 -0.01368 -0.01408 -3.04055 D11 1.21141 -0.00038 0.00000 -0.01086 -0.01013 1.20129 D12 -3.06728 -0.00019 0.00000 -0.00707 -0.00715 -3.07444 D13 1.10331 -0.00092 0.00000 -0.01982 -0.01865 1.08466 D14 -0.94200 -0.00057 0.00000 -0.01700 -0.01469 -0.95669 D15 3.14025 -0.00066 0.00000 0.01776 0.01748 -3.12546 D16 0.26967 0.01010 0.00000 0.12471 0.12420 0.39387 D17 -1.28950 0.00122 0.00000 0.03612 0.03544 -1.25406 D18 -0.11222 -0.00517 0.00000 -0.05884 -0.05865 -0.17087 D19 -2.98280 0.00560 0.00000 0.04811 0.04807 -2.93473 D20 1.74122 -0.00329 0.00000 -0.04048 -0.04069 1.70053 D21 2.21593 -0.00049 0.00000 -0.00246 -0.00202 2.21391 D22 1.01382 -0.00012 0.00000 -0.01007 -0.01052 1.00330 D23 3.13005 0.00024 0.00000 -0.00244 -0.00274 3.12731 D24 -1.10906 0.00018 0.00000 -0.00490 -0.00458 -1.11364 D25 -3.12429 -0.00016 0.00000 -0.00886 -0.00964 -3.13393 D26 -1.00806 0.00020 0.00000 -0.00122 -0.00186 -1.00992 D27 1.03601 0.00014 0.00000 -0.00368 -0.00370 1.03232 D28 1.34966 -0.00192 0.00000 -0.04942 -0.04832 1.30135 D29 -1.67679 0.00250 0.00000 0.03540 0.03620 -1.64059 D30 1.79998 -0.00275 0.00000 -0.04823 -0.04902 1.75096 D31 -1.22647 0.00166 0.00000 0.03659 0.03550 -1.19098 D32 3.10463 -0.00252 0.00000 -0.01001 -0.00965 3.09498 D33 0.07818 0.00190 0.00000 0.07481 0.07486 0.15305 D34 -0.19354 -0.00974 0.00000 -0.16814 -0.16734 -0.36088 D35 3.06320 -0.00533 0.00000 -0.08331 -0.08283 2.98037 D36 -1.43004 0.00392 0.00000 0.08881 0.08847 -1.34156 D37 -1.85301 0.00450 0.00000 0.09702 0.09700 -1.75601 D38 -3.12386 -0.00184 0.00000 0.02656 0.02647 -3.09739 D39 0.22241 0.00927 0.00000 0.13984 0.13938 0.36178 D40 1.59676 -0.00048 0.00000 0.00426 0.00423 1.60099 D41 1.17379 0.00011 0.00000 0.01247 0.01276 1.18655 D42 -0.09706 -0.00623 0.00000 -0.05799 -0.05777 -0.15484 D43 -3.03399 0.00488 0.00000 0.05529 0.05514 -2.97885 Item Value Threshold Converged? Maximum Force 0.010099 0.000450 NO RMS Force 0.003242 0.000300 NO Maximum Displacement 0.152109 0.001800 NO RMS Displacement 0.031420 0.001200 NO Predicted change in Energy=-1.061111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868055 1.996202 -0.011795 2 6 0 -2.208644 1.989781 0.309773 3 1 0 -0.129440 1.762588 0.731972 4 1 0 -0.528520 1.932584 -1.017925 5 6 0 -3.193618 2.326010 -0.600869 6 1 0 -2.490038 1.886067 1.342325 7 1 0 -4.225985 2.322436 -0.305161 8 1 0 -3.009587 2.256976 -1.651881 9 6 0 -0.501444 4.064326 -0.202890 10 6 0 -1.512236 4.368066 -1.089743 11 1 0 0.509561 3.979881 -0.551597 12 1 0 -0.638621 4.188145 0.851087 13 6 0 -2.833903 4.434358 -0.700135 14 1 0 -1.289859 4.375003 -2.141602 15 1 0 -3.604480 4.633313 -1.420497 16 1 0 -3.091595 4.579491 0.329333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378632 0.000000 3 H 1.073926 2.133766 0.000000 4 H 1.063780 2.142164 1.802860 0.000000 5 C 2.421575 1.382929 3.388672 2.726071 0.000000 6 H 2.115797 1.075222 2.441352 3.069282 2.112955 7 H 3.386471 2.135057 4.262718 3.785666 1.073890 8 H 2.709990 2.135647 3.771263 2.581244 1.069233 9 C 2.109043 2.735159 2.512042 2.282398 3.229231 10 C 2.683781 2.846027 3.466884 2.627627 2.689988 11 H 2.474711 3.477225 2.640504 2.342328 4.056014 12 H 2.366817 2.755140 2.481287 2.931362 3.479042 13 C 3.206708 2.717871 4.062439 3.416819 2.141117 14 H 3.220667 3.541566 4.053235 2.794226 3.193200 15 H 4.053002 3.454049 4.995007 4.113093 2.482790 16 H 3.425475 2.736162 4.107484 3.923082 2.440054 6 7 8 9 10 6 H 0.000000 7 H 2.432723 0.000000 8 H 3.061499 1.815920 0.000000 9 C 3.329716 4.113010 3.414216 0.000000 10 C 3.609899 3.487780 2.648539 1.378574 0.000000 11 H 4.119295 5.023272 4.069819 1.072781 2.127899 12 H 2.994766 4.205587 3.951676 1.070055 2.135977 13 C 3.283851 2.560101 2.382788 2.413409 1.379490 14 H 4.446682 4.025716 2.771882 2.115827 1.075131 15 H 4.052472 2.640151 2.460572 3.381590 2.134769 16 H 2.939823 2.604558 3.053852 2.693982 2.133742 11 12 13 14 15 11 H 0.000000 12 H 1.824615 0.000000 13 C 3.377479 2.699291 0.000000 14 H 2.433547 3.068422 2.113154 0.000000 15 H 4.255267 3.762259 1.073450 2.438070 0.000000 16 H 3.755515 2.538200 1.071109 3.064896 1.824241 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 0.901013 1.294527 -0.238446 2 6 0 1.403689 0.118139 0.275416 3 1 0 1.107454 2.231023 0.244953 4 1 0 0.563844 1.372669 -1.244349 5 6 0 1.129595 -1.115772 -0.285678 6 1 0 1.883028 0.139787 1.237637 7 1 0 1.529445 -2.009799 0.154862 8 1 0 0.831061 -1.193882 -1.309414 9 6 0 -1.143141 1.115153 0.248710 10 6 0 -1.373038 -0.129508 -0.297578 11 1 0 -1.472050 1.995880 -0.268008 12 1 0 -0.907593 1.225445 1.286675 13 6 0 -0.922290 -1.287552 0.301382 14 1 0 -1.752351 -0.189266 -1.301798 15 1 0 -1.080828 -2.240169 -0.167320 16 1 0 -0.676980 -1.301608 1.343927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5693729 3.9215222 2.4275966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8089983180 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996573 -0.002295 0.001297 0.082673 Ang= -9.49 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=4724548. 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) = -231.610829116 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0015 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 0.004608342 0.015526865 0.001605617 2 6 -0.005714484 -0.016512619 -0.003471395 3 1 -0.000637295 -0.002977584 0.000116933 4 1 -0.002248086 -0.014605272 -0.005326299 5 6 0.006540125 0.013278403 0.003725619 6 1 0.000909907 0.001914043 0.000685109 7 1 -0.000235798 -0.001244541 -0.000599264 8 1 -0.001606404 -0.007882137 -0.001137243 9 6 -0.005433340 -0.016457292 0.001871758 10 6 0.000186600 0.023011781 0.002103648 11 1 0.001653039 0.004578999 0.002021153 12 1 0.002371444 0.009931164 0.000064059 13 6 -0.000961170 -0.018969558 -0.001828717 14 1 0.000252407 -0.001372698 -0.000350715 15 1 0.000306085 0.005458457 0.001171538 16 1 0.000008629 0.006321990 -0.000651801 ------------------------------------------------------------------- Cartesian Forces: Max 0.023011781 RMS 0.007291457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006817825 RMS 0.001999364 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03442 0.01457 0.01851 0.02122 0.02300 Eigenvalues --- 0.02609 0.03146 0.03383 0.04095 0.04266 Eigenvalues --- 0.05452 0.05713 0.07028 0.07413 0.08134 Eigenvalues --- 0.08521 0.08857 0.09503 0.09597 0.09843 Eigenvalues --- 0.10956 0.12043 0.13056 0.14161 0.15641 Eigenvalues --- 0.15752 0.15805 0.20054 0.31996 0.33418 Eigenvalues --- 0.34844 0.36528 0.36530 0.36730 0.36740 Eigenvalues --- 0.36935 0.36946 0.36946 0.41908 0.44935 Eigenvalues --- 0.47568 0.47777 Eigenvectors required to have negative eigenvalues: R4 R11 D7 D3 A9 1 0.57332 -0.36078 -0.23606 0.20635 0.20002 D4 D19 R7 D16 D33 1 0.18467 0.17645 0.16023 0.15234 -0.14546 RFO step: Lambda0=1.034307732D-04 Lambda=-1.04540673D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.02923426 RMS(Int)= 0.00160583 Iteration 2 RMS(Cart)= 0.00109435 RMS(Int)= 0.00103347 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00103346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60524 0.00145 0.00000 0.00459 0.00454 2.60978 R2 2.02943 0.00029 0.00000 0.00231 0.00231 2.03173 R3 2.01025 0.00130 0.00000 0.01036 0.01058 2.02083 R4 3.98551 -0.00001 0.00000 -0.00071 -0.00069 3.98482 R5 2.61336 -0.00170 0.00000 0.00366 0.00388 2.61724 R6 2.03188 0.00024 0.00000 0.00067 0.00067 2.03255 R7 4.31311 0.00541 0.00000 0.13724 0.13691 4.45002 R8 4.42636 0.00447 0.00000 0.15363 0.15403 4.58039 R9 2.02936 0.00007 0.00000 0.00130 0.00130 2.03066 R10 2.02056 0.00027 0.00000 0.00615 0.00730 2.02786 R11 4.04612 -0.00059 0.00000 -0.11129 -0.11069 3.93543 R12 4.50282 0.00374 0.00000 0.08645 0.08539 4.58820 R13 2.60513 0.00114 0.00000 0.00448 0.00426 2.60939 R14 2.02726 -0.00002 0.00000 0.00170 0.00133 2.02859 R15 2.02211 0.00091 0.00000 0.00465 0.00465 2.02676 R16 2.60686 -0.00173 0.00000 0.00860 0.00867 2.61553 R17 2.03170 0.00039 0.00000 0.00088 0.00088 2.03259 R18 2.02853 0.00001 0.00000 0.00136 0.00136 2.02988 R19 2.02410 0.00023 0.00000 0.00301 0.00301 2.02711 A1 2.10161 -0.00049 0.00000 -0.00533 -0.00596 2.09565 A2 2.13022 -0.00074 0.00000 -0.01485 -0.01651 2.11372 A3 1.76678 -0.00048 0.00000 -0.00412 -0.00401 1.76278 A4 2.00700 0.00018 0.00000 -0.00795 -0.01031 1.99670 A5 1.72795 0.00130 0.00000 0.02240 0.02277 1.75072 A6 2.13869 -0.00072 0.00000 -0.00948 -0.01059 2.12810 A7 2.07023 -0.00065 0.00000 -0.00531 -0.00599 2.06424 A8 2.05942 0.00090 0.00000 0.00259 0.00185 2.06127 A9 1.47152 -0.00287 0.00000 -0.06424 -0.06400 1.40752 A10 2.09736 -0.00063 0.00000 -0.01284 -0.01431 2.08305 A11 2.10480 0.00004 0.00000 -0.01782 -0.02183 2.08297 A12 1.72165 0.00214 0.00000 0.03063 0.03097 1.75261 A13 2.02185 -0.00094 0.00000 -0.01578 -0.01964 2.00221 A14 1.74929 -0.00023 0.00000 -0.00322 -0.00338 1.74592 A15 1.71822 0.00188 0.00000 0.02845 0.02855 1.74677 A16 1.68714 -0.00054 0.00000 0.01192 0.01145 1.69859 A17 1.57273 0.00400 0.00000 0.06256 0.06334 1.63607 A18 1.53815 0.00149 0.00000 0.03459 0.03475 1.57290 A19 2.04686 0.00383 0.00000 0.05077 0.05068 2.09754 A20 2.09351 -0.00041 0.00000 -0.00289 -0.00413 2.08937 A21 2.11082 -0.00069 0.00000 -0.01538 -0.01823 2.09259 A22 2.03766 -0.00054 0.00000 -0.01332 -0.01520 2.02246 A23 2.13103 -0.00090 0.00000 -0.00875 -0.01009 2.12094 A24 2.07048 -0.00016 0.00000 -0.00359 -0.00418 2.06630 A25 2.06482 0.00058 0.00000 -0.00017 -0.00061 2.06421 A26 1.69787 0.00056 0.00000 0.02804 0.02763 1.72550 A27 1.66395 0.00287 0.00000 0.04735 0.04734 1.71129 A28 1.61926 0.00199 0.00000 0.04338 0.04434 1.66361 A29 1.48461 0.00084 0.00000 0.02610 0.02775 1.51235 A30 1.41860 0.00270 0.00000 0.05269 0.05281 1.47141 A31 2.08286 0.00162 0.00000 0.03619 0.03506 2.11792 A32 2.10266 -0.00056 0.00000 -0.00910 -0.01156 2.09110 A33 2.10419 -0.00024 0.00000 -0.01276 -0.01519 2.08900 A34 2.03439 -0.00086 0.00000 -0.01467 -0.01770 2.01669 D1 3.10376 -0.00067 0.00000 -0.01378 -0.01340 3.09036 D2 0.15028 0.00218 0.00000 0.06244 0.06241 0.21269 D3 -0.36920 -0.00445 0.00000 -0.11723 -0.11681 -0.48601 D4 2.96050 -0.00161 0.00000 -0.04101 -0.04100 2.91950 D5 1.22663 -0.00173 0.00000 -0.03632 -0.03617 1.19046 D6 -1.72685 0.00111 0.00000 0.03990 0.03963 -1.68722 D7 2.12130 0.00096 0.00000 0.02695 0.02738 2.14868 D8 -1.33502 -0.00275 0.00000 -0.07074 -0.06970 -1.40472 D9 -0.91646 -0.00037 0.00000 0.01337 0.01308 -0.90338 D10 -3.04055 -0.00025 0.00000 0.00691 0.00730 -3.03325 D11 1.20129 -0.00021 0.00000 0.01135 0.01177 1.21305 D12 -3.07444 -0.00014 0.00000 0.01269 0.01287 -3.06156 D13 1.08466 -0.00001 0.00000 0.00623 0.00709 1.09175 D14 -0.95669 0.00003 0.00000 0.01066 0.01156 -0.94513 D15 -3.12546 0.00036 0.00000 -0.00412 -0.00371 -3.12916 D16 0.39387 0.00526 0.00000 0.14164 0.14121 0.53508 D17 -1.25406 0.00127 0.00000 0.00772 0.00733 -1.24673 D18 -0.17087 -0.00262 0.00000 -0.08069 -0.08019 -0.25106 D19 -2.93473 0.00228 0.00000 0.06507 0.06473 -2.87000 D20 1.70053 -0.00172 0.00000 -0.06885 -0.06915 1.63137 D21 2.21391 -0.00068 0.00000 0.01063 0.01046 2.22437 D22 1.00330 0.00016 0.00000 0.00905 0.00976 1.01306 D23 3.12731 0.00029 0.00000 0.01485 0.01540 -3.14048 D24 -1.11364 -0.00003 0.00000 0.01050 0.01140 -1.10224 D25 -3.13393 0.00009 0.00000 0.00410 0.00340 -3.13053 D26 -1.00992 0.00022 0.00000 0.00990 0.00904 -1.00088 D27 1.03232 -0.00009 0.00000 0.00554 0.00504 1.03736 D28 1.30135 -0.00107 0.00000 -0.05764 -0.05701 1.24434 D29 -1.64059 0.00168 0.00000 0.01559 0.01601 -1.62458 D30 1.75096 -0.00140 0.00000 -0.06610 -0.06616 1.68480 D31 -1.19098 0.00135 0.00000 0.00713 0.00685 -1.18412 D32 3.09498 -0.00065 0.00000 -0.02652 -0.02663 3.06835 D33 0.15305 0.00209 0.00000 0.04671 0.04638 0.19942 D34 -0.36088 -0.00682 0.00000 -0.14607 -0.14520 -0.50608 D35 2.98037 -0.00407 0.00000 -0.07283 -0.07219 2.90818 D36 -1.34156 0.00266 0.00000 0.04714 0.04673 -1.29484 D37 -1.75601 0.00289 0.00000 0.05641 0.05708 -1.69892 D38 -3.09739 -0.00096 0.00000 -0.02424 -0.02371 -3.12110 D39 0.36178 0.00530 0.00000 0.11284 0.11236 0.47415 D40 1.60099 -0.00016 0.00000 -0.02624 -0.02659 1.57440 D41 1.18655 0.00007 0.00000 -0.01697 -0.01623 1.17031 D42 -0.15484 -0.00378 0.00000 -0.09762 -0.09702 -0.25186 D43 -2.97885 0.00248 0.00000 0.03946 0.03905 -2.93980 Item Value Threshold Converged? Maximum Force 0.006818 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.155804 0.001800 NO RMS Displacement 0.029312 0.001200 NO Predicted change in Energy=-6.138398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862838 1.987817 -0.012831 2 6 0 -2.207658 1.977550 0.301192 3 1 0 -0.132998 1.735332 0.735184 4 1 0 -0.529501 1.850136 -1.019559 5 6 0 -3.176534 2.353560 -0.614272 6 1 0 -2.488382 1.910719 1.337336 7 1 0 -4.210521 2.340901 -0.321985 8 1 0 -3.003905 2.188381 -1.660431 9 6 0 -0.509455 4.058120 -0.201201 10 6 0 -1.518398 4.396503 -1.081100 11 1 0 0.502909 3.992727 -0.552211 12 1 0 -0.629970 4.245407 0.847938 13 6 0 -2.845974 4.408309 -0.689849 14 1 0 -1.297417 4.405216 -2.133717 15 1 0 -3.610416 4.657544 -1.402132 16 1 0 -3.095405 4.587002 0.338034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381034 0.000000 3 H 1.075147 2.133362 0.000000 4 H 1.069379 2.139352 1.802642 0.000000 5 C 2.418406 1.384984 3.386200 2.724789 0.000000 6 H 2.114542 1.075578 2.437454 3.065264 2.116231 7 H 3.380418 2.128810 4.255645 3.778540 1.074579 8 H 2.709055 2.127540 3.766475 2.578333 1.073095 9 C 2.108677 2.732227 2.532564 2.354847 3.192095 10 C 2.715276 2.870042 3.507143 2.732341 2.672257 11 H 2.485127 3.483734 2.675368 2.423835 4.028526 12 H 2.427316 2.816239 2.561283 3.038908 3.493155 13 C 3.201557 2.701518 4.066419 3.466844 2.082541 14 H 3.245125 3.556808 4.088367 2.891275 3.170030 15 H 4.075142 3.471514 5.019948 4.185682 2.473322 16 H 3.444303 2.756573 4.131054 3.989656 2.429349 6 7 8 9 10 6 H 0.000000 7 H 2.429848 0.000000 8 H 3.054418 1.808486 0.000000 9 C 3.300694 4.081828 3.442028 0.000000 10 C 3.601225 3.471207 2.723629 1.380831 0.000000 11 H 4.105237 4.999795 4.096530 1.073482 2.128013 12 H 3.023900 4.220924 4.019805 1.072517 2.129160 13 C 3.236559 2.504294 2.427973 2.412619 1.384079 14 H 4.437243 4.003741 2.837332 2.115651 1.075598 15 H 4.038402 2.625582 2.555649 3.378980 2.132543 16 H 2.920543 2.593083 3.123399 2.693998 2.130066 11 12 13 14 15 11 H 0.000000 12 H 1.818703 0.000000 13 C 3.377376 2.702221 0.000000 14 H 2.431560 3.059623 2.117261 0.000000 15 H 4.252503 3.757090 1.074167 2.439026 0.000000 16 H 3.754139 2.540680 1.072703 3.061921 1.816147 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 1.046735 1.194799 -0.229433 2 6 0 1.413898 -0.035610 0.279035 3 1 0 1.369564 2.097185 0.257826 4 1 0 0.801540 1.314453 -1.263422 5 6 0 0.971067 -1.221849 -0.282141 6 1 0 1.848450 -0.071443 1.262269 7 1 0 1.273398 -2.156113 0.154284 8 1 0 0.770629 -1.262685 -1.335559 9 6 0 -1.008757 1.227041 0.240069 10 6 0 -1.397837 0.014721 -0.294338 11 1 0 -1.252167 2.137642 -0.273663 12 1 0 -0.838131 1.316064 1.295178 13 6 0 -1.030910 -1.184953 0.290315 14 1 0 -1.771679 -0.003301 -1.302717 15 1 0 -1.333031 -2.112553 -0.159260 16 1 0 -0.833746 -1.224143 1.344014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5745564 3.9264262 2.4314063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7156051632 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998512 -0.001123 0.002830 0.054443 Ang= -6.25 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=4724562. 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) = -231.617031387 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004310 0.006365733 0.000392331 2 6 0.004324575 -0.008813012 0.001880779 3 1 -0.000745234 -0.000491145 0.000208096 4 1 -0.002134665 -0.006586192 -0.002042634 5 6 0.000028634 0.010457968 -0.001391733 6 1 0.000496152 0.001366900 0.000386020 7 1 -0.000532841 -0.000857105 -0.000351282 8 1 -0.000893466 -0.001226796 -0.000027165 9 6 -0.004764273 -0.004692531 -0.000822926 10 6 0.007046845 0.009860364 0.001757746 11 1 0.001242250 0.003101043 0.001297213 12 1 0.001408135 0.002267847 -0.000305071 13 6 -0.003821408 -0.016148160 -0.001088306 14 1 -0.000234872 -0.000856036 -0.000165350 15 1 -0.000092779 0.002986777 0.000769954 16 1 -0.000322742 0.003264347 -0.000497671 ------------------------------------------------------------------- Cartesian Forces: Max 0.016148160 RMS 0.004145490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004117482 RMS 0.001149558 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03490 0.01553 0.01663 0.02051 0.02284 Eigenvalues --- 0.02614 0.03272 0.03401 0.04183 0.04454 Eigenvalues --- 0.05546 0.05837 0.07131 0.07518 0.08170 Eigenvalues --- 0.08343 0.08616 0.09323 0.09598 0.09891 Eigenvalues --- 0.11172 0.12153 0.12858 0.14261 0.15329 Eigenvalues --- 0.15557 0.15664 0.20000 0.31669 0.33150 Eigenvalues --- 0.34878 0.36528 0.36530 0.36730 0.36740 Eigenvalues --- 0.36936 0.36946 0.36946 0.42113 0.45048 Eigenvalues --- 0.47572 0.47781 Eigenvectors required to have negative eigenvalues: R4 R11 D7 R7 A9 1 -0.56576 0.38287 0.22601 -0.18631 -0.18248 D3 D19 D4 D16 R8 1 -0.17943 -0.17657 -0.17433 -0.16803 -0.14010 RFO step: Lambda0=1.939174423D-04 Lambda=-3.69888039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02257516 RMS(Int)= 0.00117521 Iteration 2 RMS(Cart)= 0.00082063 RMS(Int)= 0.00076902 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00076902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 -0.00237 0.00000 0.00237 0.00243 2.61221 R2 2.03173 -0.00025 0.00000 -0.00012 -0.00012 2.03161 R3 2.02083 0.00077 0.00000 0.00463 0.00556 2.02639 R4 3.98482 -0.00048 0.00000 -0.09030 -0.09007 3.89475 R5 2.61724 0.00412 0.00000 0.00905 0.00899 2.62623 R6 2.03255 0.00016 0.00000 0.00084 0.00084 2.03338 R7 4.45002 0.00174 0.00000 0.08599 0.08533 4.53535 R8 4.58039 0.00294 0.00000 0.14947 0.14967 4.73006 R9 2.03066 0.00043 0.00000 0.00269 0.00269 2.03335 R10 2.02786 0.00036 0.00000 0.00639 0.00634 2.03420 R11 3.93543 -0.00365 0.00000 -0.07225 -0.07224 3.86320 R12 4.58820 -0.00049 0.00000 -0.01982 -0.01985 4.56835 R13 2.60939 -0.00242 0.00000 0.00326 0.00332 2.61271 R14 2.02859 -0.00011 0.00000 0.00221 0.00194 2.03053 R15 2.02676 -0.00006 0.00000 0.00148 0.00148 2.02824 R16 2.61553 0.00298 0.00000 0.00848 0.00841 2.62394 R17 2.03259 0.00011 0.00000 0.00041 0.00041 2.03300 R18 2.02988 0.00025 0.00000 0.00189 0.00189 2.03177 R19 2.02711 0.00014 0.00000 0.00174 0.00174 2.02886 A1 2.09565 -0.00079 0.00000 -0.01733 -0.01828 2.07737 A2 2.11372 -0.00036 0.00000 -0.01989 -0.02291 2.09081 A3 1.76278 0.00019 0.00000 0.01062 0.01065 1.77342 A4 1.99670 0.00062 0.00000 -0.00568 -0.00822 1.98848 A5 1.75072 0.00020 0.00000 0.00472 0.00488 1.75560 A6 2.12810 -0.00072 0.00000 -0.01797 -0.01928 2.10882 A7 2.06424 -0.00011 0.00000 -0.00595 -0.00669 2.05756 A8 2.06127 0.00052 0.00000 0.00576 0.00488 2.06615 A9 1.40752 -0.00132 0.00000 -0.09062 -0.08998 1.31753 A10 2.08305 0.00008 0.00000 -0.00174 -0.00194 2.08111 A11 2.08297 -0.00023 0.00000 -0.01021 -0.01092 2.07205 A12 1.75261 0.00033 0.00000 0.02030 0.02074 1.77335 A13 2.00221 -0.00079 0.00000 -0.01244 -0.01290 1.98931 A14 1.74592 0.00004 0.00000 0.00369 0.00339 1.74931 A15 1.74677 0.00083 0.00000 0.03220 0.03219 1.77896 A16 1.69859 0.00046 0.00000 0.02387 0.02353 1.72212 A17 1.63607 0.00048 0.00000 0.04809 0.04887 1.68495 A18 1.57290 0.00016 0.00000 0.02228 0.02334 1.59624 A19 2.09754 0.00053 0.00000 0.04154 0.04060 2.13814 A20 2.08937 -0.00091 0.00000 -0.01215 -0.01360 2.07577 A21 2.09259 0.00062 0.00000 -0.01065 -0.01312 2.07948 A22 2.02246 -0.00046 0.00000 -0.02092 -0.02300 1.99946 A23 2.12094 -0.00065 0.00000 -0.01631 -0.01748 2.10346 A24 2.06630 0.00046 0.00000 0.00007 -0.00052 2.06579 A25 2.06421 -0.00014 0.00000 -0.00083 -0.00148 2.06272 A26 1.72550 0.00087 0.00000 0.03320 0.03320 1.75871 A27 1.71129 0.00120 0.00000 0.04225 0.04217 1.75346 A28 1.66361 0.00098 0.00000 0.02364 0.02387 1.68748 A29 1.51235 0.00106 0.00000 0.03687 0.03723 1.54959 A30 1.47141 0.00096 0.00000 0.03458 0.03455 1.50596 A31 2.11792 0.00102 0.00000 0.02542 0.02537 2.14329 A32 2.09110 -0.00008 0.00000 -0.00888 -0.01074 2.08035 A33 2.08900 -0.00051 0.00000 -0.01138 -0.01309 2.07591 A34 2.01669 -0.00075 0.00000 -0.02333 -0.02508 1.99161 D1 3.09036 -0.00056 0.00000 -0.00624 -0.00616 3.08421 D2 0.21269 0.00075 0.00000 0.07228 0.07185 0.28453 D3 -0.48601 -0.00185 0.00000 -0.12242 -0.12187 -0.60787 D4 2.91950 -0.00054 0.00000 -0.04390 -0.04386 2.87564 D5 1.19046 -0.00061 0.00000 -0.01223 -0.01179 1.17867 D6 -1.68722 0.00070 0.00000 0.06629 0.06621 -1.62101 D7 2.14868 0.00084 0.00000 0.06628 0.06655 2.21523 D8 -1.40472 -0.00070 0.00000 -0.04625 -0.04574 -1.45046 D9 -0.90338 -0.00129 0.00000 -0.02474 -0.02544 -0.92882 D10 -3.03325 -0.00069 0.00000 -0.02738 -0.02777 -3.06102 D11 1.21305 -0.00037 0.00000 -0.01788 -0.01807 1.19499 D12 -3.06156 -0.00057 0.00000 -0.01145 -0.01122 -3.07278 D13 1.09175 0.00003 0.00000 -0.01410 -0.01355 1.07820 D14 -0.94513 0.00034 0.00000 -0.00460 -0.00385 -0.94898 D15 -3.12916 -0.00003 0.00000 0.01312 0.01305 -3.11611 D16 0.53508 0.00218 0.00000 0.06805 0.06796 0.60304 D17 -1.24673 0.00027 0.00000 0.03011 0.03000 -1.21673 D18 -0.25106 -0.00142 0.00000 -0.06696 -0.06702 -0.31807 D19 -2.87000 0.00079 0.00000 -0.01203 -0.01211 -2.88211 D20 1.63137 -0.00113 0.00000 -0.04997 -0.05007 1.58130 D21 2.22437 -0.00059 0.00000 -0.01488 -0.01452 2.20986 D22 1.01306 -0.00054 0.00000 -0.01914 -0.01967 0.99339 D23 -3.14048 -0.00006 0.00000 -0.00814 -0.00801 3.13469 D24 -1.10224 -0.00042 0.00000 -0.01978 -0.01996 -1.12220 D25 -3.13053 -0.00033 0.00000 -0.01313 -0.01357 3.13909 D26 -1.00088 0.00014 0.00000 -0.00213 -0.00191 -1.00279 D27 1.03736 -0.00021 0.00000 -0.01377 -0.01386 1.02350 D28 1.24434 -0.00127 0.00000 -0.04508 -0.04432 1.20002 D29 -1.62458 0.00011 0.00000 0.02674 0.02736 -1.59723 D30 1.68480 -0.00152 0.00000 -0.05677 -0.05741 1.62739 D31 -1.18412 -0.00013 0.00000 0.01505 0.01426 -1.16986 D32 3.06835 -0.00049 0.00000 -0.00004 -0.00037 3.06797 D33 0.19942 0.00090 0.00000 0.07179 0.07130 0.27072 D34 -0.50608 -0.00254 0.00000 -0.11904 -0.11848 -0.62456 D35 2.90818 -0.00115 0.00000 -0.04721 -0.04681 2.86137 D36 -1.29484 0.00097 0.00000 0.06759 0.06742 -1.22742 D37 -1.69892 0.00076 0.00000 0.06204 0.06161 -1.63731 D38 -3.12110 -0.00099 0.00000 -0.00110 -0.00081 -3.12191 D39 0.47415 0.00252 0.00000 0.11279 0.11218 0.58632 D40 1.57440 -0.00032 0.00000 -0.00402 -0.00398 1.57042 D41 1.17031 -0.00053 0.00000 -0.00957 -0.00978 1.16053 D42 -0.25186 -0.00228 0.00000 -0.07271 -0.07220 -0.32407 D43 -2.93980 0.00123 0.00000 0.04118 0.04078 -2.89902 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.119692 0.001800 NO RMS Displacement 0.022674 0.001200 NO Predicted change in Energy=-2.053432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858229 2.003705 -0.031417 2 6 0 -2.199351 1.966749 0.301503 3 1 0 -0.128560 1.740505 0.712968 4 1 0 -0.552451 1.786798 -1.036067 5 6 0 -3.170520 2.364340 -0.609611 6 1 0 -2.458201 1.939185 1.345560 7 1 0 -4.205404 2.347648 -0.315469 8 1 0 -3.009814 2.167757 -1.655687 9 6 0 -0.525378 4.031658 -0.187603 10 6 0 -1.514497 4.416142 -1.073811 11 1 0 0.493828 4.002876 -0.526658 12 1 0 -0.642366 4.255445 0.855568 13 6 0 -2.850645 4.381556 -0.697609 14 1 0 -1.282539 4.429382 -2.124240 15 1 0 -3.603579 4.667814 -1.409743 16 1 0 -3.108759 4.593665 0.322713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382320 0.000000 3 H 1.075081 2.123362 0.000000 4 H 1.072321 2.129262 1.800264 0.000000 5 C 2.410613 1.389740 3.375190 2.714720 0.000000 6 H 2.111903 1.076020 2.422163 3.054056 2.123876 7 H 3.376768 2.133070 4.248172 3.765353 1.076004 8 H 2.700831 2.127874 3.754291 2.562752 1.076450 9 C 2.061014 2.702825 2.493567 2.400004 3.155125 10 C 2.708713 2.891374 3.503203 2.800072 2.677271 11 H 2.463739 3.476332 2.653745 2.503038 4.014863 12 H 2.429747 2.822999 2.570847 3.111364 3.480602 13 C 3.172965 2.693270 4.046558 3.482675 2.044315 14 H 3.231696 3.576218 4.075718 2.949644 3.181661 15 H 4.066227 3.492273 5.015057 4.212988 2.476639 16 H 3.449374 2.779957 4.144202 4.032307 2.417216 6 7 8 9 10 6 H 0.000000 7 H 2.445114 0.000000 8 H 3.060067 1.804987 0.000000 9 C 3.234940 4.049053 3.435378 0.000000 10 C 3.588767 3.477748 2.762207 1.382587 0.000000 11 H 4.059371 4.986699 4.113135 1.074508 2.122153 12 H 2.983691 4.207881 4.033566 1.073300 2.123426 13 C 3.208385 2.473496 2.417468 2.406118 1.388531 14 H 4.429760 4.018508 2.884089 2.117082 1.075816 15 H 4.043390 2.634919 2.581342 3.372483 2.130834 16 H 2.918168 2.579631 3.131914 2.692607 2.126844 11 12 13 14 15 11 H 0.000000 12 H 1.807008 0.000000 13 C 3.370182 2.702732 0.000000 14 H 2.426861 3.052758 2.120500 0.000000 15 H 4.243905 3.751062 1.075168 2.440201 0.000000 16 H 3.748213 2.545864 1.073625 3.057719 1.803260 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 1.084390 1.138308 -0.238234 2 6 0 1.416572 -0.099546 0.279629 3 1 0 1.460596 2.023043 0.242925 4 1 0 0.927955 1.249995 -1.293187 5 6 0 0.896540 -1.264750 -0.271044 6 1 0 1.808042 -0.137550 1.281191 7 1 0 1.153489 -2.213335 0.167075 8 1 0 0.728860 -1.304692 -1.333604 9 6 0 -0.915406 1.266413 0.243618 10 6 0 -1.412724 0.089825 -0.285403 11 1 0 -1.141559 2.194265 -0.248839 12 1 0 -0.780449 1.346208 1.305405 13 6 0 -1.069868 -1.134567 0.272568 14 1 0 -1.788893 0.101459 -1.293243 15 1 0 -1.454220 -2.037317 -0.167094 16 1 0 -0.910853 -1.196169 1.332563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993728 3.9638746 2.4504300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1962992857 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.000067 -0.000029 0.025177 Ang= -2.89 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=4724622. 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) = -231.618990945 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001298933 0.000381535 0.000386356 2 6 -0.000499600 0.000579619 0.001063297 3 1 0.000654931 0.000251578 0.000219702 4 1 -0.000638165 -0.000428932 -0.001222522 5 6 -0.000978769 0.004373756 -0.001884663 6 1 -0.000733845 0.000148354 -0.000254981 7 1 0.000196836 -0.000351096 0.000006800 8 1 -0.000574841 0.000481394 0.001583862 9 6 0.002195204 0.000065595 -0.000626110 10 6 0.000663988 -0.000065687 -0.000364370 11 1 0.001243635 0.001472120 0.000905672 12 1 0.000042702 -0.001520872 0.000647497 13 6 -0.002087681 -0.005549005 -0.000564073 14 1 -0.000134162 -0.000108998 -0.000044615 15 1 -0.000433131 -0.000002692 -0.000150435 16 1 -0.000216035 0.000273331 0.000298584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005549005 RMS 0.001313429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003539178 RMS 0.000746528 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03303 0.01426 0.01720 0.02015 0.02284 Eigenvalues --- 0.02622 0.03281 0.03432 0.04241 0.04678 Eigenvalues --- 0.05577 0.05890 0.07198 0.07549 0.08080 Eigenvalues --- 0.08243 0.08461 0.09153 0.09530 0.10098 Eigenvalues --- 0.11356 0.12080 0.12642 0.14451 0.14932 Eigenvalues --- 0.15334 0.15641 0.20021 0.31387 0.32904 Eigenvalues --- 0.34758 0.36528 0.36530 0.36730 0.36741 Eigenvalues --- 0.36937 0.36946 0.36947 0.42322 0.45042 Eigenvalues --- 0.47576 0.47818 Eigenvectors required to have negative eigenvalues: R4 R11 D7 R7 D16 1 -0.55973 0.39484 0.21689 -0.21247 -0.17732 R8 D19 D4 A9 D3 1 -0.17012 -0.16997 -0.16607 -0.16595 -0.15482 RFO step: Lambda0=9.120026938D-05 Lambda=-5.24193170D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01417028 RMS(Int)= 0.00016949 Iteration 2 RMS(Cart)= 0.00013855 RMS(Int)= 0.00006829 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 0.00267 0.00000 0.01311 0.01310 2.62531 R2 2.03161 0.00054 0.00000 0.00187 0.00187 2.03348 R3 2.02639 0.00098 0.00000 0.00390 0.00398 2.03038 R4 3.89475 -0.00125 0.00000 -0.06244 -0.06245 3.83230 R5 2.62623 0.00120 0.00000 -0.00290 -0.00286 2.62337 R6 2.03338 -0.00007 0.00000 -0.00013 -0.00013 2.03325 R7 4.53535 -0.00034 0.00000 -0.00126 -0.00126 4.53409 R8 4.73006 0.00122 0.00000 0.05268 0.05267 4.78273 R9 2.03335 -0.00018 0.00000 -0.00040 -0.00040 2.03296 R10 2.03420 -0.00093 0.00000 -0.00382 -0.00378 2.03041 R11 3.86320 -0.00354 0.00000 -0.03093 -0.03091 3.83229 R12 4.56835 -0.00138 0.00000 -0.01810 -0.01816 4.55020 R13 2.61271 0.00178 0.00000 0.01228 0.01223 2.62495 R14 2.03053 0.00045 0.00000 0.00274 0.00275 2.03328 R15 2.02824 0.00031 0.00000 0.00135 0.00135 2.02960 R16 2.62394 0.00249 0.00000 0.00168 0.00170 2.62564 R17 2.03300 0.00001 0.00000 0.00007 0.00007 2.03306 R18 2.03177 0.00040 0.00000 0.00151 0.00151 2.03328 R19 2.02886 0.00039 0.00000 0.00124 0.00124 2.03010 A1 2.07737 0.00038 0.00000 -0.00104 -0.00109 2.07627 A2 2.09081 -0.00017 0.00000 -0.00993 -0.01016 2.08065 A3 1.77342 -0.00006 0.00000 0.00139 0.00133 1.77475 A4 1.98848 0.00000 0.00000 -0.00370 -0.00387 1.98461 A5 1.75560 -0.00051 0.00000 -0.00333 -0.00334 1.75226 A6 2.10882 0.00045 0.00000 -0.00165 -0.00166 2.10716 A7 2.05756 0.00043 0.00000 0.00408 0.00404 2.06159 A8 2.06615 -0.00078 0.00000 -0.00501 -0.00499 2.06117 A9 1.31753 -0.00038 0.00000 -0.03527 -0.03527 1.28227 A10 2.08111 0.00012 0.00000 -0.00100 -0.00104 2.08008 A11 2.07205 -0.00046 0.00000 -0.00298 -0.00297 2.06908 A12 1.77335 -0.00057 0.00000 0.00013 0.00010 1.77345 A13 1.98931 -0.00020 0.00000 -0.00223 -0.00227 1.98704 A14 1.74931 0.00026 0.00000 0.00444 0.00452 1.75382 A15 1.77896 -0.00090 0.00000 0.00285 0.00270 1.78166 A16 1.72212 0.00084 0.00000 0.01964 0.01955 1.74166 A17 1.68495 -0.00081 0.00000 0.00445 0.00461 1.68955 A18 1.59624 -0.00080 0.00000 -0.00333 -0.00331 1.59293 A19 2.13814 -0.00056 0.00000 0.00589 0.00576 2.14390 A20 2.07577 0.00057 0.00000 0.00265 0.00258 2.07835 A21 2.07948 0.00035 0.00000 -0.00448 -0.00458 2.07489 A22 1.99946 -0.00045 0.00000 -0.01254 -0.01271 1.98676 A23 2.10346 0.00070 0.00000 0.00253 0.00244 2.10591 A24 2.06579 -0.00020 0.00000 -0.00326 -0.00328 2.06251 A25 2.06272 -0.00047 0.00000 -0.00360 -0.00360 2.05912 A26 1.75871 0.00060 0.00000 0.01047 0.01036 1.76907 A27 1.75346 -0.00040 0.00000 0.00566 0.00568 1.75914 A28 1.68748 0.00004 0.00000 -0.00019 -0.00014 1.68734 A29 1.54959 0.00069 0.00000 0.01665 0.01656 1.56615 A30 1.50596 -0.00022 0.00000 -0.00013 -0.00009 1.50587 A31 2.14329 -0.00011 0.00000 -0.00052 -0.00057 2.14272 A32 2.08035 0.00027 0.00000 -0.00029 -0.00038 2.07997 A33 2.07591 -0.00031 0.00000 -0.00181 -0.00182 2.07409 A34 1.99161 -0.00010 0.00000 -0.00682 -0.00685 1.98475 D1 3.08421 0.00025 0.00000 0.00920 0.00917 3.09338 D2 0.28453 0.00005 0.00000 0.01854 0.01855 0.30308 D3 -0.60787 0.00065 0.00000 -0.02121 -0.02118 -0.62906 D4 2.87564 0.00046 0.00000 -0.01187 -0.01180 2.86384 D5 1.17867 0.00075 0.00000 0.01276 0.01280 1.19147 D6 -1.62101 0.00056 0.00000 0.02210 0.02218 -1.59882 D7 2.21523 0.00004 0.00000 0.02360 0.02346 2.23869 D8 -1.45046 0.00054 0.00000 -0.00443 -0.00441 -1.45487 D9 -0.92882 0.00048 0.00000 -0.01357 -0.01355 -0.94237 D10 -3.06102 -0.00013 0.00000 -0.02408 -0.02415 -3.08518 D11 1.19499 0.00035 0.00000 -0.01613 -0.01619 1.17880 D12 -3.07278 0.00028 0.00000 -0.01172 -0.01162 -3.08441 D13 1.07820 -0.00033 0.00000 -0.02223 -0.02222 1.05597 D14 -0.94898 0.00014 0.00000 -0.01428 -0.01426 -0.96324 D15 -3.11611 -0.00043 0.00000 0.00331 0.00336 -3.11275 D16 0.60304 0.00065 0.00000 0.01561 0.01564 0.61869 D17 -1.21673 -0.00044 0.00000 0.00839 0.00849 -1.20824 D18 -0.31807 0.00000 0.00000 -0.00434 -0.00430 -0.32237 D19 -2.88211 0.00108 0.00000 0.00796 0.00799 -2.87412 D20 1.58130 -0.00001 0.00000 0.00074 0.00083 1.58214 D21 2.20986 0.00002 0.00000 -0.01630 -0.01617 2.19369 D22 0.99339 -0.00039 0.00000 -0.01973 -0.01971 0.97368 D23 3.13469 -0.00004 0.00000 -0.01452 -0.01448 3.12021 D24 -1.12220 -0.00023 0.00000 -0.02042 -0.02040 -1.14260 D25 3.13909 -0.00037 0.00000 -0.01916 -0.01915 3.11994 D26 -1.00279 -0.00002 0.00000 -0.01395 -0.01392 -1.01672 D27 1.02350 -0.00020 0.00000 -0.01985 -0.01984 1.00366 D28 1.20002 -0.00057 0.00000 -0.00757 -0.00750 1.19253 D29 -1.59723 -0.00059 0.00000 0.00723 0.00733 -1.58989 D30 1.62739 -0.00027 0.00000 -0.01039 -0.01054 1.61685 D31 -1.16986 -0.00029 0.00000 0.00442 0.00429 -1.16557 D32 3.06797 0.00008 0.00000 0.01901 0.01898 3.08696 D33 0.27072 0.00007 0.00000 0.03381 0.03381 0.30453 D34 -0.62456 0.00085 0.00000 -0.01308 -0.01305 -0.63761 D35 2.86137 0.00083 0.00000 0.00172 0.00178 2.86315 D36 -1.22742 -0.00020 0.00000 0.02408 0.02411 -1.20331 D37 -1.63731 -0.00009 0.00000 0.01974 0.01977 -1.61753 D38 -3.12191 -0.00021 0.00000 0.01050 0.01056 -3.11135 D39 0.58632 0.00011 0.00000 0.02971 0.02972 0.61604 D40 1.57042 -0.00013 0.00000 0.00936 0.00936 1.57979 D41 1.16053 -0.00002 0.00000 0.00502 0.00503 1.16557 D42 -0.32407 -0.00014 0.00000 -0.00422 -0.00418 -0.32825 D43 -2.89902 0.00018 0.00000 0.01499 0.01498 -2.88404 Item Value Threshold Converged? Maximum Force 0.003539 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.046371 0.001800 NO RMS Displacement 0.014146 0.001200 NO Predicted change in Energy=-2.216498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852264 2.018551 -0.045076 2 6 0 -2.197212 1.976756 0.300455 3 1 0 -0.116235 1.749349 0.692295 4 1 0 -0.561929 1.781326 -1.051966 5 6 0 -3.174433 2.370847 -0.603373 6 1 0 -2.451918 1.957271 1.345642 7 1 0 -4.206562 2.353810 -0.300466 8 1 0 -3.024209 2.160421 -1.646251 9 6 0 -0.524114 4.015391 -0.177706 10 6 0 -1.512331 4.413868 -1.068848 11 1 0 0.501771 4.011061 -0.502119 12 1 0 -0.648175 4.234359 0.866407 13 6 0 -2.852863 4.370513 -0.706076 14 1 0 -1.273587 4.430925 -2.117737 15 1 0 -3.600255 4.658099 -1.424687 16 1 0 -3.122146 4.592678 0.309900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389253 0.000000 3 H 1.076069 2.129723 0.000000 4 H 1.074429 2.131054 1.800587 0.000000 5 C 2.414183 1.388227 3.378993 2.715502 0.000000 6 H 2.120552 1.075950 2.434236 3.058029 2.119371 7 H 3.380671 2.130906 4.252261 3.765082 1.075794 8 H 2.702080 2.123045 3.754210 2.561194 1.074448 9 C 2.027965 2.680285 2.461344 2.399335 3.148001 10 C 2.687255 2.878119 3.485738 2.798898 2.674544 11 H 2.452018 3.473763 2.631330 2.530911 4.026790 12 H 2.404632 2.795816 2.547263 3.115280 3.466253 13 C 3.157696 2.678256 4.039193 3.474466 2.027960 14 H 3.208268 3.567027 4.052974 2.943247 3.185975 15 H 4.052406 3.483424 5.008077 4.200735 2.467266 16 H 3.450290 2.774642 4.155268 4.038948 2.402777 6 7 8 9 10 6 H 0.000000 7 H 2.438378 0.000000 8 H 3.052901 1.801803 0.000000 9 C 3.205132 4.041824 3.442095 0.000000 10 C 3.570357 3.477518 2.774381 1.389062 0.000000 11 H 4.044323 4.995552 4.143241 1.075966 2.130738 12 H 2.944194 4.190486 4.032395 1.074016 2.127017 13 C 3.192810 2.462541 2.407861 2.414200 1.389428 14 H 4.416154 4.027310 2.905541 2.120872 1.075851 15 H 4.035823 2.634621 2.572803 3.380929 2.132064 16 H 2.909869 2.561451 3.122818 2.705696 2.127070 11 12 13 14 15 11 H 0.000000 12 H 1.801417 0.000000 13 C 3.379996 2.711437 0.000000 14 H 2.436883 3.055306 2.119092 0.000000 15 H 4.253987 3.760777 1.075966 2.438301 0.000000 16 H 3.759047 2.560982 1.074280 3.055611 1.800461 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 1.039232 1.163603 -0.247425 2 6 0 1.409081 -0.067142 0.280310 3 1 0 1.398184 2.061810 0.224064 4 1 0 0.900005 1.258667 -1.308546 5 6 0 0.921553 -1.247655 -0.263637 6 1 0 1.794535 -0.093153 1.284510 7 1 0 1.203040 -2.185756 0.181408 8 1 0 0.769322 -1.299131 -1.326000 9 6 0 -0.925195 1.249708 0.248816 10 6 0 -1.411058 0.060719 -0.280082 11 1 0 -1.192336 2.179414 -0.222339 12 1 0 -0.784918 1.326003 1.310895 13 6 0 -1.035123 -1.161949 0.262381 14 1 0 -1.792741 0.070683 -1.285903 15 1 0 -1.403560 -2.069150 -0.183649 16 1 0 -0.882472 -1.233089 1.323378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5831273 4.0212738 2.4658363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5628555040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000050 -0.000664 -0.011286 Ang= -1.30 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=4724649. 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) = -231.619245198 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558076 0.000976112 0.000521834 2 6 0.000475091 -0.000584944 0.001092299 3 1 -0.000140703 -0.000135137 0.000009412 4 1 -0.000569851 0.000494452 -0.000119899 5 6 -0.000046651 0.000106303 -0.000587519 6 1 0.000150717 0.000041721 0.000039164 7 1 0.000012166 0.000095909 0.000250295 8 1 -0.000316553 0.000965005 -0.000205738 9 6 0.000255771 -0.000361921 -0.000574226 10 6 0.000048459 -0.000422505 -0.000635875 11 1 -0.000033204 0.000865625 -0.000040304 12 1 -0.000262259 -0.000800911 0.000341488 13 6 0.000667919 -0.000566578 0.000124605 14 1 0.000189745 0.000152673 -0.000045443 15 1 0.000183621 -0.000466329 -0.000300746 16 1 -0.000056192 -0.000359476 0.000130654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092299 RMS 0.000444293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837734 RMS 0.000292861 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03364 0.01104 0.01755 0.02118 0.02283 Eigenvalues --- 0.02623 0.03346 0.03449 0.04247 0.04762 Eigenvalues --- 0.05589 0.05901 0.07178 0.07577 0.08010 Eigenvalues --- 0.08202 0.08432 0.09131 0.09548 0.10145 Eigenvalues --- 0.11156 0.11964 0.12641 0.14585 0.14884 Eigenvalues --- 0.15320 0.15711 0.20057 0.31256 0.32783 Eigenvalues --- 0.34617 0.36528 0.36530 0.36731 0.36739 Eigenvalues --- 0.36937 0.36946 0.36947 0.42307 0.45044 Eigenvalues --- 0.47579 0.47845 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D7 D16 1 0.56208 -0.38233 0.22406 -0.21935 0.17535 D19 A9 D4 D3 R8 1 0.17367 0.16502 0.15837 0.15179 0.14865 RFO step: Lambda0=2.882894873D-06 Lambda=-1.20458843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00769049 RMS(Int)= 0.00004284 Iteration 2 RMS(Cart)= 0.00004204 RMS(Int)= 0.00001865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 -0.00055 0.00000 -0.00220 -0.00220 2.62311 R2 2.03348 -0.00006 0.00000 -0.00006 -0.00006 2.03342 R3 2.03038 0.00029 0.00000 0.00076 0.00078 2.03116 R4 3.83230 -0.00034 0.00000 0.00387 0.00386 3.83616 R5 2.62337 0.00058 0.00000 0.00325 0.00325 2.62661 R6 2.03325 0.00000 0.00000 0.00000 0.00000 2.03325 R7 4.53409 -0.00072 0.00000 -0.00005 -0.00005 4.53404 R8 4.78273 0.00037 0.00000 0.03648 0.03646 4.81918 R9 2.03296 0.00006 0.00000 0.00023 0.00023 2.03319 R10 2.03041 0.00038 0.00000 0.00115 0.00114 2.03155 R11 3.83229 -0.00035 0.00000 -0.02004 -0.02002 3.81227 R12 4.55020 -0.00084 0.00000 -0.02629 -0.02629 4.52391 R13 2.62495 -0.00039 0.00000 -0.00194 -0.00193 2.62302 R14 2.03328 -0.00019 0.00000 0.00029 0.00032 2.03360 R15 2.02960 0.00020 0.00000 0.00085 0.00085 2.03045 R16 2.62564 -0.00032 0.00000 0.00093 0.00093 2.62657 R17 2.03306 0.00009 0.00000 0.00035 0.00035 2.03341 R18 2.03328 -0.00005 0.00000 -0.00004 -0.00004 2.03324 R19 2.03010 0.00006 0.00000 0.00041 0.00041 2.03050 A1 2.07627 -0.00024 0.00000 0.00100 0.00100 2.07727 A2 2.08065 -0.00025 0.00000 -0.00545 -0.00546 2.07518 A3 1.77475 0.00042 0.00000 0.00196 0.00197 1.77672 A4 1.98461 0.00043 0.00000 0.00284 0.00286 1.98747 A5 1.75226 0.00003 0.00000 0.00316 0.00312 1.75538 A6 2.10716 -0.00051 0.00000 -0.00558 -0.00562 2.10154 A7 2.06159 0.00003 0.00000 0.00008 0.00008 2.06167 A8 2.06117 0.00044 0.00000 0.00244 0.00244 2.06360 A9 1.28227 0.00009 0.00000 -0.00347 -0.00350 1.27877 A10 2.08008 -0.00021 0.00000 -0.00403 -0.00403 2.07605 A11 2.06908 0.00055 0.00000 0.00395 0.00393 2.07301 A12 1.77345 -0.00009 0.00000 0.00583 0.00583 1.77929 A13 1.98704 -0.00014 0.00000 -0.00039 -0.00038 1.98667 A14 1.75382 0.00016 0.00000 0.00005 0.00006 1.75388 A15 1.78166 0.00001 0.00000 -0.00202 -0.00203 1.77963 A16 1.74166 0.00059 0.00000 0.01363 0.01363 1.75530 A17 1.68955 -0.00061 0.00000 -0.00608 -0.00606 1.68350 A18 1.59293 -0.00034 0.00000 -0.00815 -0.00816 1.58477 A19 2.14390 -0.00041 0.00000 -0.00418 -0.00425 2.13965 A20 2.07835 -0.00053 0.00000 -0.00154 -0.00154 2.07681 A21 2.07489 0.00041 0.00000 -0.00065 -0.00068 2.07422 A22 1.98676 0.00014 0.00000 -0.00082 -0.00082 1.98594 A23 2.10591 -0.00034 0.00000 -0.00375 -0.00376 2.10215 A24 2.06251 0.00005 0.00000 -0.00014 -0.00013 2.06238 A25 2.05912 0.00030 0.00000 0.00321 0.00320 2.06232 A26 1.76907 0.00041 0.00000 0.00884 0.00883 1.77790 A27 1.75914 -0.00020 0.00000 0.00129 0.00131 1.76045 A28 1.68734 -0.00035 0.00000 -0.00203 -0.00202 1.68531 A29 1.56615 0.00036 0.00000 0.01002 0.01002 1.57617 A30 1.50587 -0.00045 0.00000 -0.00434 -0.00434 1.50153 A31 2.14272 -0.00016 0.00000 0.00075 0.00074 2.14345 A32 2.07997 -0.00025 0.00000 -0.00426 -0.00427 2.07571 A33 2.07409 0.00013 0.00000 0.00020 0.00018 2.07427 A34 1.98475 0.00019 0.00000 -0.00062 -0.00063 1.98412 D1 3.09338 0.00013 0.00000 0.00348 0.00347 3.09684 D2 0.30308 0.00018 0.00000 0.01266 0.01264 0.31573 D3 -0.62906 0.00015 0.00000 0.00142 0.00143 -0.62763 D4 2.86384 0.00020 0.00000 0.01060 0.01060 2.87444 D5 1.19147 -0.00008 0.00000 -0.00205 -0.00204 1.18943 D6 -1.59882 -0.00003 0.00000 0.00713 0.00714 -1.59169 D7 2.23869 0.00019 0.00000 0.00072 0.00066 2.23936 D8 -1.45487 0.00001 0.00000 -0.00163 -0.00169 -1.45656 D9 -0.94237 -0.00042 0.00000 -0.00939 -0.00940 -0.95176 D10 -3.08518 -0.00007 0.00000 -0.01202 -0.01206 -3.09723 D11 1.17880 -0.00018 0.00000 -0.01260 -0.01259 1.16620 D12 -3.08441 -0.00032 0.00000 -0.01231 -0.01232 -3.09673 D13 1.05597 0.00004 0.00000 -0.01494 -0.01498 1.04099 D14 -0.96324 -0.00008 0.00000 -0.01552 -0.01552 -0.97876 D15 -3.11275 0.00028 0.00000 0.00533 0.00534 -3.10741 D16 0.61869 -0.00005 0.00000 0.00630 0.00631 0.62499 D17 -1.20824 0.00033 0.00000 0.00760 0.00760 -1.20064 D18 -0.32237 0.00015 0.00000 -0.00431 -0.00431 -0.32669 D19 -2.87412 -0.00018 0.00000 -0.00335 -0.00335 -2.87747 D20 1.58214 0.00020 0.00000 -0.00205 -0.00205 1.58008 D21 2.19369 -0.00010 0.00000 -0.01156 -0.01153 2.18216 D22 0.97368 0.00022 0.00000 -0.00481 -0.00484 0.96885 D23 3.12021 0.00002 0.00000 -0.00578 -0.00578 3.11443 D24 -1.14260 0.00008 0.00000 -0.00668 -0.00669 -1.14929 D25 3.11994 0.00002 0.00000 -0.00708 -0.00709 3.11285 D26 -1.01672 -0.00017 0.00000 -0.00805 -0.00804 -1.02476 D27 1.00366 -0.00012 0.00000 -0.00896 -0.00895 0.99471 D28 1.19253 -0.00025 0.00000 -0.00415 -0.00414 1.18839 D29 -1.58989 -0.00035 0.00000 -0.00270 -0.00270 -1.59259 D30 1.61685 -0.00023 0.00000 -0.00678 -0.00682 1.61003 D31 -1.16557 -0.00032 0.00000 -0.00534 -0.00537 -1.17094 D32 3.08696 0.00025 0.00000 0.01047 0.01047 3.09743 D33 0.30453 0.00016 0.00000 0.01192 0.01192 0.31645 D34 -0.63761 0.00033 0.00000 0.00465 0.00463 -0.63298 D35 2.86315 0.00023 0.00000 0.00610 0.00608 2.86923 D36 -1.20331 0.00002 0.00000 0.00601 0.00600 -1.19731 D37 -1.61753 -0.00021 0.00000 0.00117 0.00113 -1.61641 D38 -3.11135 0.00010 0.00000 0.00033 0.00034 -3.11101 D39 0.61604 -0.00010 0.00000 0.00913 0.00913 0.62518 D40 1.57979 0.00006 0.00000 0.00390 0.00389 1.58368 D41 1.16557 -0.00016 0.00000 -0.00094 -0.00098 1.16458 D42 -0.32825 0.00014 0.00000 -0.00178 -0.00178 -0.33003 D43 -2.88404 -0.00006 0.00000 0.00702 0.00702 -2.87702 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.029851 0.001800 NO RMS Displacement 0.007690 0.001200 NO Predicted change in Energy=-5.912624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854552 2.017752 -0.046982 2 6 0 -2.196662 1.973773 0.304577 3 1 0 -0.114257 1.742181 0.683692 4 1 0 -0.574697 1.786010 -1.058547 5 6 0 -3.174098 2.374191 -0.598877 6 1 0 -2.446611 1.957615 1.350966 7 1 0 -4.204898 2.360646 -0.290874 8 1 0 -3.030166 2.164934 -1.643495 9 6 0 -0.524588 4.016597 -0.176132 10 6 0 -1.508786 4.413507 -1.070825 11 1 0 0.503645 4.026857 -0.493466 12 1 0 -0.657785 4.228813 0.868712 13 6 0 -2.850225 4.362257 -0.710550 14 1 0 -1.264729 4.432994 -2.118636 15 1 0 -3.594441 4.648744 -1.432857 16 1 0 -3.123613 4.588354 0.303689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388088 0.000000 3 H 1.076039 2.129266 0.000000 4 H 1.074843 2.127001 1.802588 0.000000 5 C 2.410795 1.389944 3.377432 2.704467 0.000000 6 H 2.119558 1.075949 2.435476 3.056021 2.122419 7 H 3.376667 2.130081 4.250368 3.754716 1.075918 8 H 2.702557 2.127500 3.754604 2.552465 1.075049 9 C 2.030008 2.683289 2.465895 2.399310 3.145809 10 C 2.686245 2.883956 3.486979 2.788622 2.674847 11 H 2.465877 3.484779 2.643341 2.550203 4.033386 12 H 2.401251 2.787759 2.552058 3.112639 3.453299 13 C 3.149561 2.676282 4.036612 3.454878 2.017368 14 H 3.208332 3.576064 4.051803 2.933677 3.192809 15 H 4.043484 3.482518 5.003956 4.177824 2.458821 16 H 3.446680 2.774036 4.159487 4.025643 2.391588 6 7 8 9 10 6 H 0.000000 7 H 2.439189 0.000000 8 H 3.057828 1.802188 0.000000 9 C 3.203999 4.037329 3.443796 0.000000 10 C 3.574352 3.477295 2.774640 1.388041 0.000000 11 H 4.048173 4.998768 4.156578 1.076136 2.129018 12 H 2.931008 4.173332 4.024795 1.074466 2.126057 13 C 3.192970 2.453103 2.393950 2.411155 1.389921 14 H 4.422950 4.034841 2.913181 2.120028 1.076036 15 H 4.038485 2.629102 2.555795 3.376828 2.129874 16 H 2.911342 2.546638 3.110181 2.704084 2.127799 11 12 13 14 15 11 H 0.000000 12 H 1.801454 0.000000 13 C 3.377582 2.705304 0.000000 14 H 2.435830 3.055212 2.121676 0.000000 15 H 4.250118 3.754665 1.075946 2.438114 0.000000 16 H 3.756027 2.555158 1.074497 3.057327 1.800255 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 1.005045 1.189109 -0.253078 2 6 0 1.414477 -0.025938 0.278723 3 1 0 1.343071 2.100939 0.207535 4 1 0 0.855292 1.267481 -1.314549 5 6 0 0.952964 -1.221112 -0.260268 6 1 0 1.800063 -0.035819 1.283158 7 1 0 1.260272 -2.148586 0.190234 8 1 0 0.798452 -1.284340 -1.322275 9 6 0 -0.960583 1.222449 0.253013 10 6 0 -1.414820 0.023111 -0.277945 11 1 0 -1.267206 2.145815 -0.206821 12 1 0 -0.810840 1.295727 1.314467 13 6 0 -0.996064 -1.188437 0.259341 14 1 0 -1.802804 0.026553 -1.281593 15 1 0 -1.340922 -2.103628 -0.189166 16 1 0 -0.841484 -1.259241 1.320300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941795 4.0215823 2.4686029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6652845790 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000322 -0.001166 -0.014081 Ang= 1.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315762 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365123 -0.001171940 -0.000159759 2 6 0.001417616 0.000871462 0.000297330 3 1 0.000079975 0.000241195 -0.000106881 4 1 -0.000036332 0.000492278 0.000405911 5 6 -0.000726690 0.001373868 -0.000966126 6 1 -0.000224227 -0.000245485 -0.000118272 7 1 -0.000121722 -0.000089764 -0.000092727 8 1 -0.000185072 0.000014249 0.000530945 9 6 0.000446355 0.001746764 -0.000088059 10 6 0.001100923 -0.001361316 0.000040806 11 1 -0.000085220 -0.000288506 0.000041000 12 1 -0.000119008 -0.000711921 -0.000050412 13 6 -0.001138389 -0.000928463 0.000397373 14 1 -0.000086972 0.000266553 0.000092046 15 1 -0.000147610 -0.000332281 -0.000152948 16 1 0.000191497 0.000123307 -0.000070229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746764 RMS 0.000616638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104289 RMS 0.000252738 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03807 0.00875 0.01986 0.02101 0.02329 Eigenvalues --- 0.02630 0.03309 0.03424 0.04243 0.04760 Eigenvalues --- 0.05538 0.05917 0.07179 0.07609 0.07995 Eigenvalues --- 0.08147 0.08398 0.09133 0.09566 0.10171 Eigenvalues --- 0.10766 0.11947 0.12589 0.14729 0.14887 Eigenvalues --- 0.15290 0.15874 0.20022 0.31260 0.32834 Eigenvalues --- 0.34530 0.36528 0.36531 0.36731 0.36743 Eigenvalues --- 0.36938 0.36946 0.36948 0.42343 0.45007 Eigenvalues --- 0.47576 0.47867 Eigenvectors required to have negative eigenvalues: R4 R11 R8 R7 D16 1 0.51500 -0.44898 0.27359 0.22883 0.20176 D7 D19 D4 D3 D42 1 -0.19477 0.17088 0.17074 0.13403 -0.12306 RFO step: Lambda0=3.185786352D-05 Lambda=-4.34743849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00604875 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62311 -0.00019 0.00000 0.00190 0.00190 2.62500 R2 2.03342 -0.00008 0.00000 -0.00034 -0.00034 2.03308 R3 2.03116 -0.00032 0.00000 -0.00176 -0.00176 2.02940 R4 3.83616 0.00004 0.00000 -0.02055 -0.02056 3.81561 R5 2.62661 0.00086 0.00000 -0.00115 -0.00114 2.62548 R6 2.03325 -0.00006 0.00000 -0.00020 -0.00020 2.03305 R7 4.53404 -0.00011 0.00000 -0.01264 -0.01264 4.52139 R8 4.81918 -0.00008 0.00000 -0.00624 -0.00623 4.81296 R9 2.03319 0.00009 0.00000 0.00020 0.00020 2.03339 R10 2.03155 -0.00046 0.00000 -0.00193 -0.00192 2.02963 R11 3.81227 -0.00110 0.00000 0.00687 0.00687 3.81914 R12 4.52391 -0.00026 0.00000 -0.00415 -0.00416 4.51975 R13 2.62302 -0.00020 0.00000 0.00214 0.00213 2.62515 R14 2.03360 -0.00008 0.00000 -0.00034 -0.00034 2.03326 R15 2.03045 -0.00017 0.00000 -0.00051 -0.00051 2.02994 R16 2.62657 0.00102 0.00000 -0.00118 -0.00118 2.62539 R17 2.03341 -0.00010 0.00000 -0.00031 -0.00031 2.03311 R18 2.03324 0.00012 0.00000 0.00020 0.00020 2.03344 R19 2.03050 -0.00009 0.00000 -0.00052 -0.00052 2.02998 A1 2.07727 0.00011 0.00000 -0.00004 -0.00003 2.07724 A2 2.07518 0.00010 0.00000 0.00016 0.00016 2.07534 A3 1.77672 -0.00014 0.00000 -0.00002 -0.00003 1.77668 A4 1.98747 -0.00006 0.00000 -0.00138 -0.00139 1.98608 A5 1.75538 -0.00015 0.00000 -0.00160 -0.00159 1.75379 A6 2.10154 0.00034 0.00000 0.00154 0.00154 2.10309 A7 2.06167 0.00004 0.00000 0.00115 0.00114 2.06281 A8 2.06360 -0.00029 0.00000 -0.00040 -0.00042 2.06318 A9 1.27877 0.00005 0.00000 -0.00597 -0.00597 1.27280 A10 2.07605 0.00021 0.00000 0.00206 0.00206 2.07811 A11 2.07301 -0.00029 0.00000 0.00055 0.00056 2.07357 A12 1.77929 -0.00029 0.00000 -0.00222 -0.00224 1.77705 A13 1.98667 -0.00010 0.00000 0.00062 0.00061 1.98727 A14 1.75388 0.00006 0.00000 0.00184 0.00185 1.75573 A15 1.77963 -0.00029 0.00000 -0.00094 -0.00096 1.77867 A16 1.75530 0.00000 0.00000 0.00052 0.00052 1.75582 A17 1.68350 -0.00026 0.00000 -0.00172 -0.00171 1.68179 A18 1.58477 -0.00019 0.00000 -0.00405 -0.00407 1.58070 A19 2.13965 -0.00033 0.00000 -0.00044 -0.00044 2.13921 A20 2.07681 0.00016 0.00000 0.00045 0.00046 2.07727 A21 2.07422 0.00015 0.00000 0.00057 0.00057 2.07479 A22 1.98594 -0.00001 0.00000 0.00017 0.00017 1.98611 A23 2.10215 0.00020 0.00000 0.00079 0.00079 2.10294 A24 2.06238 0.00005 0.00000 0.00053 0.00052 2.06290 A25 2.06232 -0.00019 0.00000 0.00041 0.00040 2.06273 A26 1.77790 0.00006 0.00000 -0.00068 -0.00070 1.77720 A27 1.76045 -0.00032 0.00000 -0.00327 -0.00326 1.75718 A28 1.68531 0.00020 0.00000 -0.00243 -0.00242 1.68289 A29 1.57617 0.00015 0.00000 0.00236 0.00235 1.57852 A30 1.50153 -0.00021 0.00000 -0.00595 -0.00594 1.49558 A31 2.14345 0.00009 0.00000 -0.00259 -0.00260 2.14085 A32 2.07571 0.00023 0.00000 0.00169 0.00168 2.07739 A33 2.07427 -0.00027 0.00000 0.00017 0.00018 2.07445 A34 1.98412 0.00007 0.00000 0.00171 0.00170 1.98582 D1 3.09684 0.00003 0.00000 0.00506 0.00505 3.10190 D2 0.31573 -0.00018 0.00000 -0.00189 -0.00190 0.31383 D3 -0.62763 0.00028 0.00000 0.00228 0.00228 -0.62535 D4 2.87444 0.00008 0.00000 -0.00467 -0.00467 2.86977 D5 1.18943 0.00025 0.00000 0.00703 0.00703 1.19646 D6 -1.59169 0.00005 0.00000 0.00008 0.00008 -1.59161 D7 2.23936 -0.00015 0.00000 0.00547 0.00546 2.24482 D8 -1.45656 0.00015 0.00000 0.00323 0.00323 -1.45333 D9 -0.95176 0.00002 0.00000 -0.00858 -0.00858 -0.96034 D10 -3.09723 -0.00005 0.00000 -0.00892 -0.00892 -3.10615 D11 1.16620 0.00003 0.00000 -0.00876 -0.00876 1.15744 D12 -3.09673 0.00001 0.00000 -0.00794 -0.00794 -3.10467 D13 1.04099 -0.00006 0.00000 -0.00829 -0.00828 1.03271 D14 -0.97876 0.00001 0.00000 -0.00813 -0.00813 -0.98689 D15 -3.10741 -0.00022 0.00000 0.00276 0.00277 -3.10464 D16 0.62499 0.00015 0.00000 -0.00330 -0.00329 0.62170 D17 -1.20064 -0.00025 0.00000 0.00439 0.00441 -1.19623 D18 -0.32669 0.00006 0.00000 0.01004 0.01004 -0.31665 D19 -2.87747 0.00042 0.00000 0.00398 0.00397 -2.87350 D20 1.58008 0.00002 0.00000 0.01167 0.01167 1.59176 D21 2.18216 0.00003 0.00000 -0.00675 -0.00674 2.17542 D22 0.96885 -0.00030 0.00000 -0.00957 -0.00955 0.95930 D23 3.11443 -0.00015 0.00000 -0.00921 -0.00920 3.10523 D24 -1.14929 -0.00009 0.00000 -0.00880 -0.00879 -1.15808 D25 3.11285 -0.00016 0.00000 -0.00744 -0.00744 3.10541 D26 -1.02476 0.00000 0.00000 -0.00708 -0.00709 -1.03185 D27 0.99471 0.00005 0.00000 -0.00668 -0.00668 0.98803 D28 1.18839 0.00001 0.00000 0.00660 0.00660 1.19499 D29 -1.59259 -0.00014 0.00000 0.00119 0.00120 -1.59139 D30 1.61003 -0.00003 0.00000 0.00586 0.00585 1.61589 D31 -1.17094 -0.00019 0.00000 0.00045 0.00045 -1.17049 D32 3.09743 -0.00011 0.00000 0.00680 0.00679 3.10422 D33 0.31645 -0.00027 0.00000 0.00139 0.00139 0.31784 D34 -0.63298 0.00044 0.00000 0.00904 0.00904 -0.62394 D35 2.86923 0.00029 0.00000 0.00363 0.00364 2.87287 D36 -1.19731 -0.00028 0.00000 0.00351 0.00351 -1.19380 D37 -1.61641 -0.00020 0.00000 0.00167 0.00169 -1.61472 D38 -3.11101 -0.00003 0.00000 0.00723 0.00724 -3.10377 D39 0.62518 -0.00010 0.00000 0.00024 0.00024 0.62542 D40 1.58368 -0.00008 0.00000 0.00894 0.00894 1.59262 D41 1.16458 0.00000 0.00000 0.00710 0.00711 1.17169 D42 -0.33003 0.00017 0.00000 0.01266 0.01267 -0.31736 D43 -2.87702 0.00010 0.00000 0.00567 0.00567 -2.87135 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.018614 0.001800 NO RMS Displacement 0.006051 0.001200 NO Predicted change in Energy=-5.822116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852809 2.023396 -0.051874 2 6 0 -2.194550 1.977281 0.304750 3 1 0 -0.109759 1.746351 0.675175 4 1 0 -0.576311 1.792516 -1.063572 5 6 0 -3.177078 2.373240 -0.594209 6 1 0 -2.441741 1.956066 1.351594 7 1 0 -4.206794 2.360773 -0.282189 8 1 0 -3.037007 2.165559 -1.638619 9 6 0 -0.525740 4.012237 -0.171994 10 6 0 -1.507282 4.410430 -1.070777 11 1 0 0.503889 4.025017 -0.484055 12 1 0 -0.664516 4.218964 0.872947 13 6 0 -2.849481 4.363847 -0.715135 14 1 0 -1.259388 4.432345 -2.117472 15 1 0 -3.592113 4.644383 -1.441550 16 1 0 -3.125781 4.592821 0.297376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389092 0.000000 3 H 1.075861 2.129999 0.000000 4 H 1.073914 2.127238 1.800845 0.000000 5 C 2.412208 1.389342 3.378279 2.705833 0.000000 6 H 2.121075 1.075842 2.437142 3.056076 2.121533 7 H 3.378769 2.130889 4.252029 3.756844 1.076023 8 H 2.703459 2.126468 3.754751 2.554381 1.074032 9 C 2.019131 2.674557 2.454582 2.392619 3.145500 10 C 2.676645 2.878302 3.478323 2.778530 2.676841 11 H 2.456400 3.478076 2.629201 2.546907 4.036090 12 H 2.389825 2.772903 2.541787 3.105726 3.445607 13 C 3.147114 2.676714 4.036127 3.449703 2.021004 14 H 3.199225 3.573378 4.041669 2.923354 3.199653 15 H 4.037891 3.480830 5.000591 4.167862 2.459336 16 H 3.448235 2.776382 4.164314 4.024138 2.392508 6 7 8 9 10 6 H 0.000000 7 H 2.438944 0.000000 8 H 3.056077 1.801781 0.000000 9 C 3.196908 4.036042 3.444948 0.000000 10 C 3.572813 3.479989 2.775238 1.389170 0.000000 11 H 4.040657 5.000100 4.162757 1.075956 2.130163 12 H 2.916905 4.163525 4.019098 1.074196 2.127199 13 C 3.199224 2.458057 2.391748 2.412137 1.389298 14 H 4.423159 4.043127 2.920197 2.121229 1.075873 15 H 4.043768 2.633785 2.547852 3.378465 2.130429 16 H 2.920919 2.546865 3.106052 2.705107 2.127122 11 12 13 14 15 11 H 0.000000 12 H 1.801178 0.000000 13 C 3.378357 2.705008 0.000000 14 H 2.437850 3.056470 2.121234 0.000000 15 H 4.251782 3.756155 1.076049 2.437917 0.000000 16 H 3.756001 2.555167 1.074221 3.056251 1.801107 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 0.988104 1.197045 -0.257019 2 6 0 1.411618 -0.012848 0.278118 3 1 0 1.318818 2.113657 0.198973 4 1 0 0.836340 1.270864 -1.317589 5 6 0 0.965928 -1.215061 -0.256967 6 1 0 1.802699 -0.016163 1.280356 7 1 0 1.281401 -2.138208 0.197018 8 1 0 0.810114 -1.283383 -1.317438 9 6 0 -0.964496 1.214704 0.256724 10 6 0 -1.412409 0.013177 -0.277597 11 1 0 -1.280256 2.137716 -0.197177 12 1 0 -0.807894 1.284525 1.317148 13 6 0 -0.988669 -1.197311 0.256546 14 1 0 -1.804238 0.017109 -1.279574 15 1 0 -1.322520 -2.113856 -0.197735 16 1 0 -0.834923 -1.270499 1.317186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911303 4.0354224 2.4724988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7856655493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000021 -0.000369 -0.004115 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320561 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181049 0.000256727 0.000160592 2 6 -0.000509850 -0.000199733 -0.000038559 3 1 0.000020198 -0.000128480 0.000091860 4 1 0.000005192 0.000009025 -0.000268481 5 6 0.000247443 -0.000066276 0.000175455 6 1 -0.000027040 0.000012045 -0.000002894 7 1 0.000074243 0.000028138 0.000019903 8 1 -0.000123654 -0.000079485 -0.000160221 9 6 0.000199307 -0.000086466 0.000145781 10 6 -0.000285178 0.000001940 -0.000162329 11 1 0.000025160 -0.000024478 -0.000046874 12 1 0.000006631 0.000157079 0.000007670 13 6 0.000125839 0.000245540 0.000066332 14 1 0.000022034 0.000061693 0.000021324 15 1 0.000035952 -0.000162060 -0.000043568 16 1 0.000002673 -0.000025208 0.000034011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509850 RMS 0.000144011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261242 RMS 0.000068459 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04235 0.00816 0.01705 0.02095 0.02285 Eigenvalues --- 0.02626 0.03317 0.03451 0.04239 0.04772 Eigenvalues --- 0.05500 0.05915 0.07190 0.07607 0.07969 Eigenvalues --- 0.08097 0.08384 0.09131 0.09572 0.10169 Eigenvalues --- 0.10595 0.11922 0.12595 0.14762 0.14931 Eigenvalues --- 0.15314 0.15959 0.20037 0.31256 0.32849 Eigenvalues --- 0.34496 0.36528 0.36530 0.36731 0.36743 Eigenvalues --- 0.36939 0.36948 0.36949 0.42322 0.45022 Eigenvalues --- 0.47575 0.47865 Eigenvectors required to have negative eigenvalues: R4 R11 R8 D7 R7 1 0.54197 -0.42592 0.22335 -0.21576 0.21014 D4 D16 D3 D19 A9 1 0.17966 0.17205 0.16528 0.16320 0.14619 RFO step: Lambda0=9.035257489D-08 Lambda=-2.58607920D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066580 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62500 0.00026 0.00000 0.00043 0.00043 2.62543 R2 2.03308 0.00011 0.00000 0.00030 0.00030 2.03338 R3 2.02940 0.00021 0.00000 0.00068 0.00068 2.03008 R4 3.81561 0.00008 0.00000 0.00122 0.00122 3.81682 R5 2.62548 -0.00023 0.00000 -0.00029 -0.00029 2.62519 R6 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R7 4.52139 0.00001 0.00000 -0.00060 -0.00060 4.52079 R8 4.81296 0.00001 0.00000 -0.00033 -0.00033 4.81263 R9 2.03339 -0.00007 0.00000 -0.00017 -0.00017 2.03322 R10 2.02963 0.00012 0.00000 0.00031 0.00031 2.02994 R11 3.81914 0.00009 0.00000 -0.00065 -0.00065 3.81849 R12 4.51975 0.00003 0.00000 0.00115 0.00115 4.52090 R13 2.62515 0.00019 0.00000 0.00025 0.00025 2.62540 R14 2.03326 0.00003 0.00000 0.00010 0.00010 2.03336 R15 2.02994 0.00004 0.00000 0.00010 0.00010 2.03004 R16 2.62539 -0.00007 0.00000 0.00004 0.00004 2.62543 R17 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R18 2.03344 -0.00004 0.00000 -0.00009 -0.00009 2.03335 R19 2.02998 0.00003 0.00000 0.00008 0.00008 2.03007 A1 2.07724 -0.00003 0.00000 0.00000 0.00000 2.07724 A2 2.07534 -0.00004 0.00000 -0.00060 -0.00060 2.07474 A3 1.77668 0.00009 0.00000 0.00070 0.00070 1.77739 A4 1.98608 0.00005 0.00000 0.00028 0.00028 1.98636 A5 1.75379 0.00005 0.00000 0.00105 0.00105 1.75484 A6 2.10309 -0.00006 0.00000 -0.00022 -0.00022 2.10286 A7 2.06281 0.00003 0.00000 0.00021 0.00021 2.06302 A8 2.06318 0.00002 0.00000 -0.00016 -0.00016 2.06303 A9 1.27280 0.00004 0.00000 0.00075 0.00075 1.27355 A10 2.07811 -0.00008 0.00000 -0.00088 -0.00088 2.07722 A11 2.07357 0.00012 0.00000 0.00065 0.00065 2.07421 A12 1.77705 0.00006 0.00000 0.00044 0.00043 1.77748 A13 1.98727 -0.00005 0.00000 -0.00028 -0.00028 1.98700 A14 1.75573 0.00001 0.00000 -0.00040 -0.00040 1.75533 A15 1.77867 -0.00006 0.00000 -0.00054 -0.00054 1.77813 A16 1.75582 0.00002 0.00000 0.00009 0.00009 1.75591 A17 1.68179 0.00006 0.00000 0.00034 0.00034 1.68213 A18 1.58070 -0.00008 0.00000 -0.00076 -0.00076 1.57993 A19 2.13921 0.00012 0.00000 0.00069 0.00069 2.13990 A20 2.07727 0.00002 0.00000 0.00028 0.00028 2.07755 A21 2.07479 -0.00004 0.00000 -0.00034 -0.00034 2.07445 A22 1.98611 0.00001 0.00000 0.00013 0.00013 1.98624 A23 2.10294 -0.00001 0.00000 0.00000 0.00000 2.10294 A24 2.06290 0.00000 0.00000 0.00006 0.00006 2.06297 A25 2.06273 0.00001 0.00000 0.00017 0.00017 2.06290 A26 1.77720 0.00003 0.00000 0.00027 0.00027 1.77747 A27 1.75718 -0.00006 0.00000 -0.00072 -0.00072 1.75646 A28 1.68289 -0.00003 0.00000 0.00008 0.00008 1.68297 A29 1.57852 0.00003 0.00000 0.00058 0.00058 1.57910 A30 1.49558 -0.00011 0.00000 -0.00107 -0.00107 1.49451 A31 2.14085 0.00000 0.00000 -0.00009 -0.00009 2.14076 A32 2.07739 -0.00004 0.00000 -0.00033 -0.00033 2.07706 A33 2.07445 0.00004 0.00000 0.00016 0.00016 2.07461 A34 1.98582 0.00003 0.00000 0.00038 0.00038 1.98620 D1 3.10190 0.00005 0.00000 0.00075 0.00075 3.10265 D2 0.31383 0.00009 0.00000 0.00130 0.00130 0.31513 D3 -0.62535 0.00002 0.00000 0.00024 0.00024 -0.62511 D4 2.86977 0.00007 0.00000 0.00079 0.00079 2.87056 D5 1.19646 -0.00006 0.00000 -0.00099 -0.00099 1.19547 D6 -1.59161 -0.00002 0.00000 -0.00044 -0.00044 -1.59205 D7 2.24482 0.00003 0.00000 -0.00002 -0.00002 2.24480 D8 -1.45333 -0.00002 0.00000 -0.00057 -0.00057 -1.45390 D9 -0.96034 0.00005 0.00000 0.00048 0.00048 -0.95986 D10 -3.10615 0.00004 0.00000 0.00033 0.00033 -3.10582 D11 1.15744 0.00001 0.00000 0.00009 0.00009 1.15753 D12 -3.10467 0.00003 0.00000 -0.00015 -0.00015 -3.10482 D13 1.03271 0.00002 0.00000 -0.00030 -0.00030 1.03241 D14 -0.98689 -0.00001 0.00000 -0.00054 -0.00054 -0.98743 D15 -3.10464 0.00007 0.00000 0.00137 0.00137 -3.10327 D16 0.62170 0.00009 0.00000 0.00240 0.00240 0.62410 D17 -1.19623 0.00009 0.00000 0.00080 0.00080 -1.19544 D18 -0.31665 0.00002 0.00000 0.00090 0.00090 -0.31575 D19 -2.87350 0.00005 0.00000 0.00193 0.00193 -2.87157 D20 1.59176 0.00005 0.00000 0.00033 0.00033 1.59208 D21 2.17542 -0.00001 0.00000 -0.00044 -0.00044 2.17498 D22 0.95930 0.00008 0.00000 0.00037 0.00037 0.95967 D23 3.10523 0.00003 0.00000 -0.00015 -0.00015 3.10507 D24 -1.15808 0.00004 0.00000 0.00010 0.00010 -1.15798 D25 3.10541 0.00002 0.00000 -0.00058 -0.00058 3.10484 D26 -1.03185 -0.00003 0.00000 -0.00110 -0.00110 -1.03295 D27 0.98803 -0.00001 0.00000 -0.00085 -0.00085 0.98718 D28 1.19499 -0.00003 0.00000 -0.00024 -0.00024 1.19475 D29 -1.59139 -0.00003 0.00000 -0.00102 -0.00102 -1.59241 D30 1.61589 0.00002 0.00000 -0.00004 -0.00004 1.61584 D31 -1.17049 0.00002 0.00000 -0.00082 -0.00082 -1.17131 D32 3.10422 -0.00003 0.00000 -0.00037 -0.00037 3.10385 D33 0.31784 -0.00004 0.00000 -0.00114 -0.00114 0.31670 D34 -0.62394 -0.00005 0.00000 -0.00019 -0.00019 -0.62413 D35 2.87287 -0.00005 0.00000 -0.00097 -0.00097 2.87190 D36 -1.19380 0.00000 0.00000 -0.00052 -0.00052 -1.19431 D37 -1.61472 -0.00004 0.00000 -0.00057 -0.00057 -1.61528 D38 -3.10377 0.00007 0.00000 0.00032 0.00032 -3.10345 D39 0.62542 0.00000 0.00000 -0.00019 -0.00019 0.62522 D40 1.59262 -0.00001 0.00000 0.00024 0.00024 1.59286 D41 1.17169 -0.00004 0.00000 0.00019 0.00019 1.17189 D42 -0.31736 0.00006 0.00000 0.00108 0.00108 -0.31628 D43 -2.87135 0.00000 0.00000 0.00056 0.00056 -2.87079 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-1.247988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852891 2.023486 -0.051493 2 6 0 -2.194949 1.976776 0.304743 3 1 0 -0.109931 1.745245 0.675423 4 1 0 -0.576596 1.793592 -1.063851 5 6 0 -3.176963 2.373341 -0.594272 6 1 0 -2.442691 1.955104 1.351450 7 1 0 -4.206376 2.361372 -0.281541 8 1 0 -3.037960 2.164860 -1.638837 9 6 0 -0.525238 4.012859 -0.172047 10 6 0 -1.507126 4.410471 -1.070913 11 1 0 0.504448 4.025429 -0.484110 12 1 0 -0.664177 4.220235 0.872798 13 6 0 -2.849279 4.363591 -0.715063 14 1 0 -1.259234 4.432823 -2.117576 15 1 0 -3.591828 4.643407 -1.441768 16 1 0 -3.125672 4.592636 0.297453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389318 0.000000 3 H 1.076018 2.130331 0.000000 4 H 1.074272 2.127363 1.801441 0.000000 5 C 2.412119 1.389188 3.378360 2.705276 0.000000 6 H 2.121412 1.075844 2.437791 3.056481 2.121300 7 H 3.378305 2.130136 4.251617 3.756286 1.075934 8 H 2.704473 2.126864 3.755693 2.554753 1.074199 9 C 2.019776 2.675985 2.456168 2.392299 3.146099 10 C 2.676740 2.878958 3.479264 2.777407 2.676833 11 H 2.457092 3.479370 2.630821 2.546733 4.036622 12 H 2.390739 2.774717 2.543958 3.105942 3.446361 13 C 3.146741 2.676759 4.036485 3.448424 2.020659 14 H 3.199800 3.574263 4.042872 2.922648 3.199938 15 H 4.037155 3.480301 5.000544 4.166040 2.458365 16 H 3.447873 2.776513 4.164756 4.023131 2.392295 6 7 8 9 10 6 H 0.000000 7 H 2.437683 0.000000 8 H 3.056168 1.801684 0.000000 9 C 3.198755 4.036109 3.446788 0.000000 10 C 3.573787 3.479635 2.776465 1.389302 0.000000 11 H 4.042420 5.000198 4.164586 1.076009 2.130500 12 H 2.919425 4.163537 4.020912 1.074249 2.127150 13 C 3.199469 2.457343 2.392358 2.412270 1.389316 14 H 4.424230 4.043213 2.921766 2.121368 1.075850 15 H 4.043459 2.632770 2.547313 3.378425 2.130205 16 H 2.921293 2.545917 3.106608 2.705334 2.127275 11 12 13 14 15 11 H 0.000000 12 H 1.801342 0.000000 13 C 3.378636 2.704908 0.000000 14 H 2.438187 3.056407 2.121338 0.000000 15 H 4.251880 3.755986 1.076000 2.437633 0.000000 16 H 3.756374 2.555125 1.074264 3.056386 1.801324 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 0.981183 1.202667 -0.256862 2 6 0 1.412256 -0.004992 0.277873 3 1 0 1.307701 2.121289 0.198476 4 1 0 0.827828 1.274994 -1.317669 5 6 0 0.972818 -1.209438 -0.256963 6 1 0 1.803932 -0.006416 1.279886 7 1 0 1.293373 -2.130304 0.197883 8 1 0 0.818233 -1.279741 -1.317653 9 6 0 -0.972191 1.209446 0.256729 10 6 0 -1.412583 0.005006 -0.277631 11 1 0 -1.293157 2.130640 -0.197338 12 1 0 -0.816507 1.280030 1.317291 13 6 0 -0.981450 -1.202806 0.256704 14 1 0 -1.804908 0.006489 -1.279395 15 1 0 -1.309452 -2.121209 -0.197969 16 1 0 -0.827238 -1.275073 1.317383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911374 4.0341813 2.4720079 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7688568821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000036 -0.000033 -0.002896 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322081 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087662 0.000059188 -0.000012397 2 6 -0.000044495 -0.000072076 -0.000018127 3 1 -0.000033658 -0.000031454 -0.000001983 4 1 -0.000016199 0.000010703 0.000012644 5 6 0.000051482 -0.000054524 0.000017826 6 1 0.000008395 0.000012413 0.000000946 7 1 -0.000035277 0.000010613 -0.000011294 8 1 -0.000064866 0.000007005 -0.000037701 9 6 0.000022238 -0.000048983 0.000132888 10 6 -0.000098310 -0.000005203 -0.000015309 11 1 -0.000029357 -0.000023288 -0.000047427 12 1 0.000027414 0.000092205 -0.000014199 13 6 0.000116471 0.000140292 0.000025470 14 1 0.000005337 0.000015013 0.000004618 15 1 -0.000006856 -0.000090166 -0.000026014 16 1 0.000010019 -0.000021739 -0.000009940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140292 RMS 0.000050440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072297 RMS 0.000022375 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04245 0.00957 0.01793 0.01998 0.02135 Eigenvalues --- 0.02574 0.03325 0.03357 0.04241 0.04463 Eigenvalues --- 0.05410 0.05965 0.07072 0.07526 0.07978 Eigenvalues --- 0.08102 0.08428 0.09078 0.09573 0.10094 Eigenvalues --- 0.10473 0.11729 0.12072 0.14824 0.14907 Eigenvalues --- 0.15268 0.15920 0.20045 0.31309 0.32916 Eigenvalues --- 0.34504 0.36528 0.36530 0.36730 0.36748 Eigenvalues --- 0.36937 0.36947 0.37007 0.42320 0.44752 Eigenvalues --- 0.47603 0.47917 Eigenvectors required to have negative eigenvalues: R4 R11 R8 R7 D7 1 0.54042 -0.41749 0.23337 0.22653 -0.21734 D4 D3 A9 D16 D42 1 0.17489 0.16381 0.14117 0.12973 -0.12964 RFO step: Lambda0=6.336645235D-08 Lambda=-6.73477646D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048621 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 0.00003 0.00000 -0.00009 -0.00009 2.62534 R2 2.03338 -0.00002 0.00000 -0.00007 -0.00007 2.03331 R3 2.03008 -0.00003 0.00000 -0.00013 -0.00013 2.02995 R4 3.81682 0.00002 0.00000 0.00164 0.00164 3.81846 R5 2.62519 0.00001 0.00000 0.00023 0.00023 2.62541 R6 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03304 R7 4.52079 0.00001 0.00000 0.00033 0.00033 4.52112 R8 4.81263 -0.00001 0.00000 -0.00076 -0.00076 4.81187 R9 2.03322 0.00003 0.00000 0.00013 0.00013 2.03335 R10 2.02994 0.00001 0.00000 0.00008 0.00008 2.03002 R11 3.81849 0.00005 0.00000 -0.00029 -0.00029 3.81820 R12 4.52090 0.00000 0.00000 0.00021 0.00021 4.52111 R13 2.62540 0.00004 0.00000 -0.00009 -0.00009 2.62531 R14 2.03336 -0.00001 0.00000 -0.00005 -0.00005 2.03331 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.62543 -0.00007 0.00000 -0.00006 -0.00006 2.62537 R17 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R18 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R19 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03000 A1 2.07724 -0.00001 0.00000 0.00002 0.00002 2.07726 A2 2.07474 -0.00002 0.00000 -0.00023 -0.00023 2.07451 A3 1.77739 0.00001 0.00000 0.00016 0.00016 1.77755 A4 1.98636 0.00001 0.00000 0.00010 0.00010 1.98646 A5 1.75484 0.00001 0.00000 0.00063 0.00063 1.75547 A6 2.10286 0.00000 0.00000 0.00028 0.00028 2.10314 A7 2.06302 -0.00001 0.00000 -0.00023 -0.00023 2.06279 A8 2.06303 0.00001 0.00000 -0.00017 -0.00017 2.06286 A9 1.27355 0.00001 0.00000 0.00080 0.00080 1.27435 A10 2.07722 0.00001 0.00000 -0.00016 -0.00016 2.07706 A11 2.07421 0.00005 0.00000 0.00046 0.00046 2.07467 A12 1.77748 0.00000 0.00000 0.00014 0.00014 1.77763 A13 1.98700 -0.00004 0.00000 -0.00035 -0.00035 1.98665 A14 1.75533 0.00001 0.00000 -0.00030 -0.00030 1.75503 A15 1.77813 -0.00002 0.00000 -0.00052 -0.00052 1.77761 A16 1.75591 -0.00001 0.00000 -0.00034 -0.00034 1.75557 A17 1.68213 0.00006 0.00000 0.00059 0.00059 1.68272 A18 1.57993 -0.00002 0.00000 -0.00045 -0.00045 1.57948 A19 2.13990 0.00005 0.00000 0.00054 0.00054 2.14044 A20 2.07755 -0.00002 0.00000 -0.00033 -0.00033 2.07722 A21 2.07445 -0.00001 0.00000 0.00022 0.00022 2.07467 A22 1.98624 0.00001 0.00000 0.00029 0.00029 1.98653 A23 2.10294 0.00001 0.00000 0.00025 0.00025 2.10319 A24 2.06297 0.00000 0.00000 -0.00002 -0.00002 2.06294 A25 2.06290 0.00000 0.00000 -0.00002 -0.00002 2.06288 A26 1.77747 0.00001 0.00000 0.00009 0.00009 1.77756 A27 1.75646 -0.00005 0.00000 -0.00071 -0.00071 1.75576 A28 1.68297 -0.00001 0.00000 0.00003 0.00003 1.68300 A29 1.57910 0.00003 0.00000 0.00037 0.00037 1.57947 A30 1.49451 -0.00007 0.00000 -0.00100 -0.00100 1.49352 A31 2.14076 0.00000 0.00000 -0.00005 -0.00005 2.14072 A32 2.07706 0.00001 0.00000 -0.00003 -0.00003 2.07703 A33 2.07461 0.00000 0.00000 0.00010 0.00010 2.07470 A34 1.98620 0.00001 0.00000 0.00026 0.00026 1.98646 D1 3.10265 0.00001 0.00000 0.00030 0.00030 3.10295 D2 0.31513 0.00003 0.00000 0.00072 0.00072 0.31585 D3 -0.62511 -0.00001 0.00000 0.00014 0.00014 -0.62497 D4 2.87056 0.00001 0.00000 0.00056 0.00056 2.87112 D5 1.19547 -0.00001 0.00000 -0.00059 -0.00059 1.19488 D6 -1.59205 0.00001 0.00000 -0.00017 -0.00017 -1.59222 D7 2.24480 0.00001 0.00000 -0.00045 -0.00045 2.24435 D8 -1.45390 -0.00002 0.00000 -0.00062 -0.00062 -1.45452 D9 -0.95986 0.00000 0.00000 0.00042 0.00042 -0.95943 D10 -3.10582 0.00003 0.00000 0.00109 0.00109 -3.10473 D11 1.15753 0.00001 0.00000 0.00071 0.00071 1.15824 D12 -3.10482 0.00000 0.00000 0.00010 0.00010 -3.10472 D13 1.03241 0.00003 0.00000 0.00077 0.00077 1.03318 D14 -0.98743 0.00000 0.00000 0.00039 0.00039 -0.98704 D15 -3.10327 0.00003 0.00000 0.00076 0.00076 -3.10251 D16 0.62410 0.00002 0.00000 0.00098 0.00098 0.62508 D17 -1.19544 0.00003 0.00000 0.00043 0.00043 -1.19501 D18 -0.31575 0.00001 0.00000 0.00033 0.00033 -0.31542 D19 -2.87157 0.00000 0.00000 0.00055 0.00055 -2.87102 D20 1.59208 0.00001 0.00000 0.00000 0.00000 1.59208 D21 2.17498 0.00001 0.00000 0.00051 0.00051 2.17549 D22 0.95967 0.00000 0.00000 -0.00011 -0.00011 0.95957 D23 3.10507 -0.00001 0.00000 -0.00037 -0.00037 3.10471 D24 -1.15798 0.00000 0.00000 -0.00024 -0.00024 -1.15822 D25 3.10484 0.00000 0.00000 -0.00034 -0.00034 3.10450 D26 -1.03295 0.00000 0.00000 -0.00060 -0.00060 -1.03355 D27 0.98718 0.00000 0.00000 -0.00047 -0.00047 0.98671 D28 1.19475 0.00001 0.00000 0.00014 0.00014 1.19489 D29 -1.59241 0.00001 0.00000 -0.00050 -0.00050 -1.59290 D30 1.61584 0.00000 0.00000 0.00012 0.00012 1.61596 D31 -1.17131 0.00000 0.00000 -0.00052 -0.00052 -1.17184 D32 3.10385 -0.00001 0.00000 -0.00075 -0.00075 3.10311 D33 0.31670 -0.00002 0.00000 -0.00139 -0.00139 0.31531 D34 -0.62413 -0.00004 0.00000 -0.00032 -0.00032 -0.62446 D35 2.87190 -0.00004 0.00000 -0.00096 -0.00096 2.87093 D36 -1.19431 -0.00001 0.00000 -0.00064 -0.00064 -1.19495 D37 -1.61528 -0.00003 0.00000 -0.00076 -0.00076 -1.61605 D38 -3.10345 0.00003 0.00000 0.00018 0.00018 -3.10327 D39 0.62522 -0.00001 0.00000 -0.00051 -0.00051 0.62471 D40 1.59286 -0.00001 0.00000 0.00000 0.00000 1.59286 D41 1.17189 -0.00003 0.00000 -0.00012 -0.00012 1.17176 D42 -0.31628 0.00003 0.00000 0.00081 0.00081 -0.31546 D43 -2.87079 -0.00001 0.00000 0.00012 0.00012 -2.87067 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-3.050280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852851 2.023273 -0.051201 2 6 0 -2.194988 1.976400 0.304529 3 1 0 -0.110169 1.744398 0.675703 4 1 0 -0.576477 1.793995 -1.063605 5 6 0 -3.177036 2.373391 -0.594446 6 1 0 -2.442871 1.954602 1.351197 7 1 0 -4.206430 2.361790 -0.281408 8 1 0 -3.038769 2.164863 -1.639142 9 6 0 -0.524972 4.013480 -0.171886 10 6 0 -1.507072 4.410412 -1.070746 11 1 0 0.504476 4.025624 -0.484662 12 1 0 -0.663444 4.221468 0.872898 13 6 0 -2.849212 4.363478 -0.714978 14 1 0 -1.259150 4.432910 -2.117390 15 1 0 -3.591739 4.642671 -1.441941 16 1 0 -3.125760 4.592470 0.297473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075982 2.130273 0.000000 4 H 1.074203 2.127119 1.801414 0.000000 5 C 2.412371 1.389308 3.378548 2.705313 0.000000 6 H 2.121225 1.075841 2.437617 3.056220 2.121299 7 H 3.378472 2.130199 4.251657 3.756431 1.076001 8 H 2.705520 2.127285 3.756594 2.555713 1.074240 9 C 2.020641 2.676867 2.457478 2.392473 3.146727 10 C 2.676922 2.879066 3.479806 2.776994 2.676770 11 H 2.457567 3.479834 2.632153 2.546331 4.036764 12 H 2.392048 2.776509 2.545756 3.106482 3.447700 13 C 3.146842 2.676854 4.036822 3.448058 2.020505 14 H 3.200089 3.574343 4.043467 2.922393 3.199886 15 H 4.036943 3.479953 5.000573 4.165320 2.457612 16 H 3.447965 2.776727 4.165136 4.022790 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437486 0.000000 8 H 3.056375 1.801570 0.000000 9 C 3.199545 4.036484 3.448101 0.000000 10 C 3.573867 3.479431 2.776987 1.389254 0.000000 11 H 4.043063 5.000229 4.165314 1.075983 2.130230 12 H 2.921269 4.164562 4.022703 1.074247 2.127242 13 C 3.199511 2.456985 2.392471 2.412372 1.389285 14 H 4.424285 4.043121 2.922294 2.121303 1.075842 15 H 4.043171 2.631938 2.546408 3.378459 2.130156 16 H 2.921475 2.545366 3.106658 2.705480 2.127280 11 12 13 14 15 11 H 0.000000 12 H 1.801489 0.000000 13 C 3.378523 2.705384 0.000000 14 H 2.437634 3.056370 2.121292 0.000000 15 H 4.251601 3.756435 1.075997 2.437459 0.000000 16 H 3.756549 2.555730 1.074232 3.056347 1.801449 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 0.978339 1.205281 -0.256738 2 6 0 1.412509 -0.001340 0.277706 3 1 0 1.303043 2.124637 0.198332 4 1 0 0.824325 1.277038 -1.317419 5 6 0 0.975907 -1.207089 -0.256828 6 1 0 1.804196 -0.001730 1.279712 7 1 0 1.298556 -2.127017 0.198591 8 1 0 0.821797 -1.278673 -1.317544 9 6 0 -0.975973 1.207100 0.256735 10 6 0 -1.412475 0.001337 -0.277705 11 1 0 -1.299059 2.127062 -0.198266 12 1 0 -0.821292 1.278585 1.317381 13 6 0 -0.978235 -1.205271 0.256754 14 1 0 -1.804813 0.001669 -1.279457 15 1 0 -1.303285 -2.124536 -0.198287 16 1 0 -0.823906 -1.277144 1.317411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906697 4.0333957 2.4715271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7557799847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000045 0.000036 -0.001304 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322409 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047534 -0.000034160 -0.000032338 2 6 0.000016181 0.000014737 0.000005558 3 1 -0.000005861 0.000018393 0.000017944 4 1 0.000025955 0.000008218 -0.000029869 5 6 0.000009659 0.000029784 0.000019357 6 1 -0.000009539 0.000000838 0.000006463 7 1 0.000006236 -0.000019518 -0.000011915 8 1 -0.000011533 0.000008465 -0.000001269 9 6 -0.000036966 -0.000001867 0.000026883 10 6 0.000024865 0.000042205 0.000014236 11 1 -0.000001270 -0.000016595 -0.000011868 12 1 0.000011772 0.000015319 -0.000008704 13 6 0.000020365 -0.000022902 0.000006663 14 1 0.000001379 -0.000017456 -0.000002709 15 1 -0.000003609 -0.000031013 -0.000003372 16 1 -0.000000100 0.000005550 0.000004940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047534 RMS 0.000019076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027392 RMS 0.000009182 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04455 0.00882 0.01660 0.01981 0.02149 Eigenvalues --- 0.02528 0.03318 0.03528 0.04259 0.04627 Eigenvalues --- 0.05462 0.06006 0.07029 0.07501 0.07980 Eigenvalues --- 0.08099 0.08402 0.09035 0.09577 0.10069 Eigenvalues --- 0.10404 0.11656 0.12038 0.14835 0.14921 Eigenvalues --- 0.15287 0.16000 0.20049 0.31310 0.32906 Eigenvalues --- 0.34509 0.36528 0.36532 0.36733 0.36748 Eigenvalues --- 0.36938 0.36947 0.37008 0.42329 0.44782 Eigenvalues --- 0.47621 0.47962 Eigenvectors required to have negative eigenvalues: R4 R11 R8 R7 D7 1 0.54035 -0.42824 0.22988 0.22038 -0.21558 D4 D3 A9 D16 D19 1 0.18233 0.16903 0.14308 0.13909 0.13135 RFO step: Lambda0=3.581765114D-09 Lambda=-8.48079795D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012192 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00002 0.00000 -0.00003 -0.00003 2.62530 R2 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R3 2.02995 0.00003 0.00000 0.00010 0.00010 2.03005 R4 3.81846 0.00000 0.00000 0.00002 0.00002 3.81848 R5 2.62541 -0.00002 0.00000 -0.00011 -0.00011 2.62531 R6 2.03304 0.00001 0.00000 0.00003 0.00003 2.03307 R7 4.52112 0.00001 0.00000 -0.00010 -0.00010 4.52102 R8 4.81187 -0.00001 0.00000 -0.00082 -0.00082 4.81105 R9 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R10 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R11 3.81820 -0.00001 0.00000 0.00011 0.00011 3.81831 R12 4.52111 -0.00001 0.00000 0.00005 0.00005 4.52116 R13 2.62531 -0.00003 0.00000 -0.00004 -0.00004 2.62527 R14 2.03331 0.00000 0.00000 0.00000 0.00000 2.03332 R15 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R16 2.62537 0.00000 0.00000 -0.00004 -0.00004 2.62532 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R19 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 2.07726 -0.00001 0.00000 -0.00018 -0.00018 2.07708 A2 2.07451 0.00002 0.00000 0.00021 0.00021 2.07472 A3 1.77755 0.00000 0.00000 0.00004 0.00004 1.77759 A4 1.98646 0.00000 0.00000 0.00007 0.00007 1.98653 A5 1.75547 -0.00001 0.00000 -0.00011 -0.00011 1.75536 A6 2.10314 -0.00001 0.00000 -0.00003 -0.00003 2.10311 A7 2.06279 0.00001 0.00000 0.00008 0.00008 2.06288 A8 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A9 1.27435 0.00000 0.00000 0.00018 0.00018 1.27453 A10 2.07706 0.00000 0.00000 -0.00004 -0.00004 2.07702 A11 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A12 1.77763 0.00000 0.00000 -0.00003 -0.00003 1.77760 A13 1.98665 -0.00001 0.00000 -0.00005 -0.00005 1.98660 A14 1.75503 0.00001 0.00000 0.00011 0.00011 1.75514 A15 1.77761 -0.00001 0.00000 -0.00003 -0.00003 1.77758 A16 1.75557 0.00000 0.00000 -0.00023 -0.00023 1.75534 A17 1.68272 0.00001 0.00000 0.00020 0.00020 1.68293 A18 1.57948 -0.00001 0.00000 0.00002 0.00002 1.57951 A19 2.14044 0.00001 0.00000 0.00022 0.00022 2.14066 A20 2.07722 0.00000 0.00000 -0.00012 -0.00012 2.07709 A21 2.07467 0.00001 0.00000 0.00013 0.00013 2.07480 A22 1.98653 0.00000 0.00000 0.00004 0.00004 1.98656 A23 2.10319 -0.00001 0.00000 -0.00001 -0.00001 2.10318 A24 2.06294 0.00000 0.00000 -0.00005 -0.00005 2.06289 A25 2.06288 0.00001 0.00000 0.00001 0.00001 2.06289 A26 1.77756 0.00001 0.00000 0.00002 0.00002 1.77758 A27 1.75576 -0.00002 0.00000 -0.00027 -0.00027 1.75549 A28 1.68300 0.00000 0.00000 -0.00001 -0.00001 1.68299 A29 1.57947 0.00001 0.00000 0.00003 0.00003 1.57950 A30 1.49352 -0.00002 0.00000 -0.00029 -0.00029 1.49323 A31 2.14072 0.00000 0.00000 -0.00002 -0.00002 2.14070 A32 2.07703 0.00000 0.00000 0.00001 0.00001 2.07704 A33 2.07470 0.00000 0.00000 0.00007 0.00007 2.07478 A34 1.98646 0.00000 0.00000 0.00006 0.00006 1.98652 D1 3.10295 -0.00001 0.00000 -0.00014 -0.00014 3.10281 D2 0.31585 -0.00001 0.00000 -0.00020 -0.00020 0.31565 D3 -0.62497 0.00001 0.00000 0.00006 0.00006 -0.62490 D4 2.87112 0.00000 0.00000 0.00001 0.00001 2.87113 D5 1.19488 0.00001 0.00000 0.00005 0.00005 1.19493 D6 -1.59222 0.00001 0.00000 -0.00001 -0.00001 -1.59223 D7 2.24435 0.00000 0.00000 0.00001 0.00001 2.24436 D8 -1.45452 0.00001 0.00000 0.00012 0.00012 -1.45440 D9 -0.95943 -0.00001 0.00000 -0.00003 -0.00003 -0.95946 D10 -3.10473 -0.00001 0.00000 0.00020 0.00020 -3.10452 D11 1.15824 -0.00001 0.00000 0.00016 0.00016 1.15840 D12 -3.10472 0.00000 0.00000 0.00020 0.00020 -3.10452 D13 1.03318 0.00001 0.00000 0.00043 0.00043 1.03360 D14 -0.98704 0.00001 0.00000 0.00038 0.00038 -0.98666 D15 -3.10251 -0.00001 0.00000 -0.00009 -0.00009 -3.10260 D16 0.62508 0.00000 0.00000 -0.00003 -0.00003 0.62505 D17 -1.19501 0.00000 0.00000 0.00000 0.00000 -1.19500 D18 -0.31542 -0.00001 0.00000 -0.00001 -0.00001 -0.31543 D19 -2.87102 0.00001 0.00000 0.00005 0.00005 -2.87097 D20 1.59208 0.00000 0.00000 0.00008 0.00008 1.59216 D21 2.17549 0.00001 0.00000 0.00028 0.00028 2.17576 D22 0.95957 0.00000 0.00000 0.00002 0.00002 0.95958 D23 3.10471 0.00000 0.00000 -0.00006 -0.00006 3.10464 D24 -1.15822 0.00000 0.00000 -0.00006 -0.00006 -1.15828 D25 3.10450 0.00000 0.00000 0.00000 0.00000 3.10450 D26 -1.03355 0.00000 0.00000 -0.00008 -0.00008 -1.03363 D27 0.98671 0.00000 0.00000 -0.00008 -0.00008 0.98663 D28 1.19489 0.00000 0.00000 -0.00001 -0.00001 1.19488 D29 -1.59290 0.00001 0.00000 0.00013 0.00013 -1.59277 D30 1.61596 0.00000 0.00000 0.00006 0.00006 1.61602 D31 -1.17184 0.00001 0.00000 0.00020 0.00020 -1.17163 D32 3.10311 -0.00001 0.00000 -0.00036 -0.00036 3.10274 D33 0.31531 0.00000 0.00000 -0.00022 -0.00022 0.31509 D34 -0.62446 -0.00001 0.00000 -0.00028 -0.00028 -0.62474 D35 2.87093 0.00000 0.00000 -0.00014 -0.00014 2.87079 D36 -1.19495 0.00000 0.00000 0.00000 0.00000 -1.19495 D37 -1.61605 0.00000 0.00000 -0.00001 -0.00001 -1.61605 D38 -3.10327 0.00002 0.00000 0.00031 0.00031 -3.10297 D39 0.62471 0.00001 0.00000 0.00003 0.00003 0.62474 D40 1.59286 -0.00001 0.00000 -0.00015 -0.00015 1.59271 D41 1.17176 -0.00001 0.00000 -0.00016 -0.00016 1.17160 D42 -0.31546 0.00001 0.00000 0.00015 0.00015 -0.31531 D43 -2.87067 0.00000 0.00000 -0.00012 -0.00012 -2.87079 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.061249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0206 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,9) 2.3925 -DE/DX = 0.0 ! ! R8 R(4,11) 2.5463 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R12 R(8,13) 2.3925 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8604 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8461 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.816 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.581 -DE/DX = 0.0 ! ! A6 A(1,2,5) 120.5011 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.1894 -DE/DX = 0.0 ! ! A8 A(5,2,6) 118.193 -DE/DX = 0.0 ! ! A9 A(1,4,11) 73.0149 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0068 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8698 -DE/DX = 0.0 ! ! A12 A(2,5,13) 101.8505 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8266 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5559 -DE/DX = 0.0 ! ! A15 A(1,9,10) 101.8498 -DE/DX = 0.0 ! ! A16 A(1,9,11) 100.5868 -DE/DX = 0.0 ! ! A17 A(1,9,12) 96.4129 -DE/DX = 0.0 ! ! A18 A(4,9,10) 90.4977 -DE/DX = 0.0 ! ! A19 A(4,9,12) 122.6384 -DE/DX = 0.0 ! ! A20 A(10,9,11) 119.0157 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.8699 -DE/DX = 0.0 ! ! A22 A(11,9,12) 113.8196 -DE/DX = 0.0 ! ! A23 A(9,10,13) 120.504 -DE/DX = 0.0 ! ! A24 A(9,10,14) 118.1978 -DE/DX = 0.0 ! ! A25 A(13,10,14) 118.1942 -DE/DX = 0.0 ! ! A26 A(5,13,10) 101.8467 -DE/DX = 0.0 ! ! A27 A(5,13,15) 100.5974 -DE/DX = 0.0 ! ! A28 A(5,13,16) 96.4287 -DE/DX = 0.0 ! ! A29 A(8,13,10) 90.4967 -DE/DX = 0.0 ! ! A30 A(8,13,15) 85.5721 -DE/DX = 0.0 ! ! A31 A(8,13,16) 122.654 -DE/DX = 0.0 ! ! A32 A(10,13,15) 119.0051 -DE/DX = 0.0 ! ! A33 A(10,13,16) 118.8718 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8158 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7858 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0968 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8079 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.5032 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 68.4617 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -91.2273 -DE/DX = 0.0 ! ! D7 D(2,1,4,11) 128.5917 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) -83.3378 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) -54.9716 -DE/DX = 0.0 ! ! D10 D(2,1,9,11) -177.8876 -DE/DX = 0.0 ! ! D11 D(2,1,9,12) 66.3623 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -177.8871 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 59.1968 -DE/DX = 0.0 ! ! D14 D(3,1,9,12) -56.5532 -DE/DX = 0.0 ! ! D15 D(1,2,5,7) -177.7604 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 35.8144 -DE/DX = 0.0 ! ! D17 D(1,2,5,13) -68.4688 -DE/DX = 0.0 ! ! D18 D(6,2,5,7) -18.0722 -DE/DX = 0.0 ! ! D19 D(6,2,5,8) -164.4974 -DE/DX = 0.0 ! ! D20 D(6,2,5,13) 91.2194 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) 124.6462 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.9792 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) 177.8866 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) -66.3609 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) 177.8745 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -59.2181 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.5344 -DE/DX = 0.0 ! ! D28 D(1,9,10,13) 68.4624 -DE/DX = 0.0 ! ! D29 D(1,9,10,14) -91.2666 -DE/DX = 0.0 ! ! D30 D(4,9,10,13) 92.5877 -DE/DX = 0.0 ! ! D31 D(4,9,10,14) -67.1412 -DE/DX = 0.0 ! ! D32 D(11,9,10,13) 177.7948 -DE/DX = 0.0 ! ! D33 D(11,9,10,14) 18.0659 -DE/DX = 0.0 ! ! D34 D(12,9,10,13) -35.7788 -DE/DX = 0.0 ! ! D35 D(12,9,10,14) 164.4923 -DE/DX = 0.0 ! ! D36 D(9,10,13,5) -68.4656 -DE/DX = 0.0 ! ! D37 D(9,10,13,8) -92.5926 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -177.8044 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 35.7932 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) 91.2641 -DE/DX = 0.0 ! ! D41 D(14,10,13,8) 67.1371 -DE/DX = 0.0 ! ! D42 D(14,10,13,15) -18.0747 -DE/DX = 0.0 ! ! D43 D(14,10,13,16) -164.4771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852851 2.023273 -0.051201 2 6 0 -2.194988 1.976400 0.304529 3 1 0 -0.110169 1.744398 0.675703 4 1 0 -0.576477 1.793995 -1.063605 5 6 0 -3.177036 2.373391 -0.594446 6 1 0 -2.442871 1.954602 1.351197 7 1 0 -4.206430 2.361790 -0.281408 8 1 0 -3.038769 2.164863 -1.639142 9 6 0 -0.524972 4.013480 -0.171886 10 6 0 -1.507072 4.410412 -1.070746 11 1 0 0.504476 4.025624 -0.484662 12 1 0 -0.663444 4.221468 0.872898 13 6 0 -2.849212 4.363478 -0.714978 14 1 0 -1.259150 4.432910 -2.117390 15 1 0 -3.591739 4.642671 -1.441941 16 1 0 -3.125760 4.592470 0.297473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075982 2.130273 0.000000 4 H 1.074203 2.127119 1.801414 0.000000 5 C 2.412371 1.389308 3.378548 2.705313 0.000000 6 H 2.121225 1.075841 2.437617 3.056220 2.121299 7 H 3.378472 2.130199 4.251657 3.756431 1.076001 8 H 2.705520 2.127285 3.756594 2.555713 1.074240 9 C 2.020641 2.676867 2.457478 2.392473 3.146727 10 C 2.676922 2.879066 3.479806 2.776994 2.676770 11 H 2.457567 3.479834 2.632153 2.546331 4.036764 12 H 2.392048 2.776509 2.545756 3.106482 3.447700 13 C 3.146842 2.676854 4.036822 3.448058 2.020505 14 H 3.200089 3.574343 4.043467 2.922393 3.199886 15 H 4.036943 3.479953 5.000573 4.165320 2.457612 16 H 3.447965 2.776727 4.165136 4.022790 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437486 0.000000 8 H 3.056375 1.801570 0.000000 9 C 3.199545 4.036484 3.448101 0.000000 10 C 3.573867 3.479431 2.776987 1.389254 0.000000 11 H 4.043063 5.000229 4.165314 1.075983 2.130230 12 H 2.921269 4.164562 4.022703 1.074247 2.127242 13 C 3.199511 2.456985 2.392471 2.412372 1.389285 14 H 4.424285 4.043121 2.922294 2.121303 1.075842 15 H 4.043171 2.631938 2.546408 3.378459 2.130156 16 H 2.921475 2.545366 3.106658 2.705480 2.127280 11 12 13 14 15 11 H 0.000000 12 H 1.801489 0.000000 13 C 3.378523 2.705384 0.000000 14 H 2.437634 3.056370 2.121292 0.000000 15 H 4.251601 3.756435 1.075997 2.437459 0.000000 16 H 3.756549 2.555730 1.074232 3.056347 1.801449 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 0.978339 1.205281 -0.256738 2 6 0 1.412509 -0.001340 0.277706 3 1 0 1.303043 2.124637 0.198332 4 1 0 0.824325 1.277038 -1.317419 5 6 0 0.975907 -1.207089 -0.256828 6 1 0 1.804196 -0.001730 1.279712 7 1 0 1.298556 -2.127017 0.198591 8 1 0 0.821797 -1.278673 -1.317544 9 6 0 -0.975973 1.207100 0.256735 10 6 0 -1.412475 0.001337 -0.277705 11 1 0 -1.299059 2.127062 -0.198266 12 1 0 -0.821292 1.278585 1.317381 13 6 0 -0.978235 -1.205271 0.256754 14 1 0 -1.804813 0.001669 -1.279457 15 1 0 -1.303285 -2.124536 -0.198287 16 1 0 -0.823906 -1.277144 1.317411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906697 4.0333957 2.4715271 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03225 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34110 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88840 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98266 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12137 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28950 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38375 1.40629 1.41953 1.43382 Alpha virt. eigenvalues -- 1.45973 1.48867 1.61265 1.62736 1.67678 Alpha virt. eigenvalues -- 1.77718 1.95833 2.00054 2.28231 2.30811 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373050 0.438483 0.387648 0.397079 -0.112849 -0.042383 2 C 0.438483 5.303779 -0.044462 -0.049760 0.438440 0.407682 3 H 0.387648 -0.044462 0.471738 -0.024083 0.003384 -0.002377 4 H 0.397079 -0.049760 -0.024083 0.474418 0.000553 0.002276 5 C -0.112849 0.438440 0.003384 0.000553 5.373050 -0.042372 6 H -0.042383 0.407682 -0.002377 0.002276 -0.042372 0.468752 7 H 0.003386 -0.044482 -0.000062 -0.000042 0.387640 -0.002377 8 H 0.000554 -0.049734 -0.000042 0.001856 0.397079 0.002274 9 C 0.093267 -0.055801 -0.010539 -0.020984 -0.018441 0.000216 10 C -0.055768 -0.052640 0.001082 -0.006385 -0.055798 0.000010 11 H -0.010524 0.001082 -0.000291 -0.000562 0.000187 -0.000016 12 H -0.021014 -0.006396 -0.000563 0.000959 0.000461 0.000398 13 C -0.018433 -0.055800 0.000187 0.000460 0.093365 0.000217 14 H 0.000215 0.000010 -0.000016 0.000397 0.000216 0.000004 15 H 0.000187 0.001082 0.000000 -0.000011 -0.010528 -0.000016 16 H 0.000460 -0.006390 -0.000011 -0.000005 -0.021012 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093267 -0.055768 -0.010524 -0.021014 2 C -0.044482 -0.049734 -0.055801 -0.052640 0.001082 -0.006396 3 H -0.000062 -0.000042 -0.010539 0.001082 -0.000291 -0.000563 4 H -0.000042 0.001856 -0.020984 -0.006385 -0.000562 0.000959 5 C 0.387640 0.397079 -0.018441 -0.055798 0.000187 0.000461 6 H -0.002377 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471750 -0.024066 0.000187 0.001083 0.000000 -0.000011 8 H -0.024066 0.474373 0.000460 -0.006385 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373038 0.438486 0.387651 0.397099 10 C 0.001083 -0.006385 0.438486 5.303745 -0.044473 -0.049749 11 H 0.000000 -0.000011 0.387651 -0.044473 0.471726 -0.024077 12 H -0.000011 -0.000005 0.397099 -0.049749 -0.024077 0.474405 13 C -0.010560 -0.020987 -0.112829 0.438397 0.003383 0.000556 14 H -0.000016 0.000397 -0.042357 0.407680 -0.002376 0.002274 15 H -0.000292 -0.000561 0.003384 -0.044485 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000555 -0.049738 -0.000042 0.001855 13 14 15 16 1 C -0.018433 0.000215 0.000187 0.000460 2 C -0.055800 0.000010 0.001082 -0.006390 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000460 0.000397 -0.000011 -0.000005 5 C 0.093365 0.000216 -0.010528 -0.021012 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010560 -0.000016 -0.000292 -0.000563 8 H -0.020987 0.000397 -0.000561 0.000959 9 C -0.112829 -0.042357 0.003384 0.000555 10 C 0.438397 0.407680 -0.044485 -0.049738 11 H 0.003383 -0.002376 -0.000062 -0.000042 12 H 0.000556 0.002274 -0.000042 0.001855 13 C 5.373062 -0.042362 0.387649 0.397091 14 H -0.042362 0.468675 -0.002378 0.002274 15 H 0.387649 -0.002378 0.471758 -0.024081 16 H 0.397091 0.002274 -0.024081 0.474403 Mulliken charges: 1 1 C -0.433358 2 C -0.225092 3 H 0.218407 4 H 0.223832 5 C -0.433376 6 H 0.207315 7 H 0.218426 8 H 0.223839 9 C -0.433393 10 C -0.225063 11 H 0.218404 12 H 0.223850 13 C -0.433398 14 H 0.207363 15 H 0.218395 16 H 0.223847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017777 5 C 0.008888 9 C 0.008861 10 C -0.017699 13 C 0.008845 Electronic spatial extent (au): = 569.9075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0001 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3720 YY= -35.6419 ZZ= -36.8774 XY= 0.0096 XZ= 2.0257 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3219 ZZ= 2.0864 XY= 0.0096 XZ= 2.0257 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0117 YYY= 0.0026 ZZZ= -0.0002 XYY= -0.0018 XXY= 0.0006 XXZ= -0.0052 XZZ= 0.0016 YZZ= -0.0013 YYZ= 0.0019 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6613 YYYY= -308.2118 ZZZZ= -86.4978 XXXY= 0.0665 XXXZ= 13.2424 YYYX= 0.0237 YYYZ= -0.0153 ZZZX= 2.6550 ZZZY= -0.0023 XXYY= -111.4765 XXZZ= -73.4674 YYZZ= -68.8296 XXYZ= -0.0058 YYXZ= 4.0250 ZZXY= 0.0023 N-N= 2.317557799847D+02 E-N=-1.001852315493D+03 KE= 2.312265245783D+02 1|1| IMPERIAL COLLEGE-CHWS-139|FTS|RHF|3-21G|C6H10|YLC11|11-Mar-2014|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.852851442,2.0232730769,-0.0512008929|C,-2.194987550 5,1.9763999687,0.3045291446|H,-0.1101689038,1.7443984568,0.6757028791| H,-0.5764772468,1.7939954616,-1.0636045986|C,-3.1770363608,2.373390940 5,-0.5944457824|H,-2.4428705695,1.9546023375,1.3511965802|H,-4.2064295 893,2.3617899744,-0.2814079505|H,-3.0387689995,2.164863234,-1.63914202 83|C,-0.5249721478,4.0134797077,-0.1718855724|C,-1.5070721948,4.410411 9791,-1.0707457952|H,0.5044760175,4.0256241763,-0.4846624599|H,-0.6634 436373,4.2214679938,0.8728979097|C,-2.8492122737,4.3634775814,-0.71497 82808|H,-1.2591496188,4.4329104411,-2.1173903429|H,-3.5917390896,4.642 6707252,-1.4419411674|H,-3.1257597035,4.592470365,0.2974734578||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=4.585e-009|RMSF=1.90 8e-005|Dipole=0.0000353,0.0003285,-0.0001342|Quadrupole=2.2600511,-4.1 896803,1.9296292,-1.0997173,0.187933,0.4098647|PG=C01 [X(C6H10)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 16:01:52 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.852851442,2.0232730769,-0.0512008929 C,0,-2.1949875505,1.9763999687,0.3045291446 H,0,-0.1101689038,1.7443984568,0.6757028791 H,0,-0.5764772468,1.7939954616,-1.0636045986 C,0,-3.1770363608,2.3733909405,-0.5944457824 H,0,-2.4428705695,1.9546023375,1.3511965802 H,0,-4.2064295893,2.3617899744,-0.2814079505 H,0,-3.0387689995,2.164863234,-1.6391420283 C,0,-0.5249721478,4.0134797077,-0.1718855724 C,0,-1.5070721948,4.4104119791,-1.0707457952 H,0,0.5044760175,4.0256241763,-0.4846624599 H,0,-0.6634436373,4.2214679938,0.8728979097 C,0,-2.8492122737,4.3634775814,-0.7149782808 H,0,-1.2591496188,4.4329104411,-2.1173903429 H,0,-3.5917390896,4.6426707252,-1.4419411674 H,0,-3.1257597035,4.592470365,0.2974734578 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(4,9) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.5463 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(5,13) 2.0205 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.3925 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0184 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8604 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8461 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.816 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.581 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.5011 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.1894 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 118.193 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 73.0149 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.0068 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8698 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 101.8505 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8266 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 100.5559 calculate D2E/DX2 analytically ! ! A15 A(1,9,10) 101.8498 calculate D2E/DX2 analytically ! ! A16 A(1,9,11) 100.5868 calculate D2E/DX2 analytically ! ! A17 A(1,9,12) 96.4129 calculate D2E/DX2 analytically ! ! A18 A(4,9,10) 90.4977 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 122.6384 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 119.0157 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 118.8699 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 113.8196 calculate D2E/DX2 analytically ! ! A23 A(9,10,13) 120.504 calculate D2E/DX2 analytically ! ! A24 A(9,10,14) 118.1978 calculate D2E/DX2 analytically ! ! A25 A(13,10,14) 118.1942 calculate D2E/DX2 analytically ! ! A26 A(5,13,10) 101.8467 calculate D2E/DX2 analytically ! ! A27 A(5,13,15) 100.5974 calculate D2E/DX2 analytically ! ! A28 A(5,13,16) 96.4287 calculate D2E/DX2 analytically ! ! A29 A(8,13,10) 90.4967 calculate D2E/DX2 analytically ! ! A30 A(8,13,15) 85.5721 calculate D2E/DX2 analytically ! ! A31 A(8,13,16) 122.654 calculate D2E/DX2 analytically ! ! A32 A(10,13,15) 119.0051 calculate D2E/DX2 analytically ! ! A33 A(10,13,16) 118.8718 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.8158 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7858 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.0968 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -35.8079 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.5032 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 68.4617 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -91.2273 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,11) 128.5917 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) -83.3378 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) -54.9716 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,11) -177.8876 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,12) 66.3623 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -177.8871 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) 59.1968 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,12) -56.5532 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,7) -177.7604 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) 35.8144 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,13) -68.4688 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,7) -18.0722 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,8) -164.4974 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,13) 91.2194 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,11) 124.6462 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) 54.9792 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) 177.8866 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) -66.3609 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) 177.8745 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) -59.2181 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.5344 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,13) 68.4624 calculate D2E/DX2 analytically ! ! D29 D(1,9,10,14) -91.2666 calculate D2E/DX2 analytically ! ! D30 D(4,9,10,13) 92.5877 calculate D2E/DX2 analytically ! ! D31 D(4,9,10,14) -67.1412 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,13) 177.7948 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,14) 18.0659 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,13) -35.7788 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,14) 164.4923 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,5) -68.4656 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,8) -92.5926 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) -177.8044 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) 35.7932 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) 91.2641 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,8) 67.1371 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,15) -18.0747 calculate D2E/DX2 analytically ! ! D43 D(14,10,13,16) -164.4771 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852851 2.023273 -0.051201 2 6 0 -2.194988 1.976400 0.304529 3 1 0 -0.110169 1.744398 0.675703 4 1 0 -0.576477 1.793995 -1.063605 5 6 0 -3.177036 2.373391 -0.594446 6 1 0 -2.442871 1.954602 1.351197 7 1 0 -4.206430 2.361790 -0.281408 8 1 0 -3.038769 2.164863 -1.639142 9 6 0 -0.524972 4.013480 -0.171886 10 6 0 -1.507072 4.410412 -1.070746 11 1 0 0.504476 4.025624 -0.484662 12 1 0 -0.663444 4.221468 0.872898 13 6 0 -2.849212 4.363478 -0.714978 14 1 0 -1.259150 4.432910 -2.117390 15 1 0 -3.591739 4.642671 -1.441941 16 1 0 -3.125760 4.592470 0.297473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075982 2.130273 0.000000 4 H 1.074203 2.127119 1.801414 0.000000 5 C 2.412371 1.389308 3.378548 2.705313 0.000000 6 H 2.121225 1.075841 2.437617 3.056220 2.121299 7 H 3.378472 2.130199 4.251657 3.756431 1.076001 8 H 2.705520 2.127285 3.756594 2.555713 1.074240 9 C 2.020641 2.676867 2.457478 2.392473 3.146727 10 C 2.676922 2.879066 3.479806 2.776994 2.676770 11 H 2.457567 3.479834 2.632153 2.546331 4.036764 12 H 2.392048 2.776509 2.545756 3.106482 3.447700 13 C 3.146842 2.676854 4.036822 3.448058 2.020505 14 H 3.200089 3.574343 4.043467 2.922393 3.199886 15 H 4.036943 3.479953 5.000573 4.165320 2.457612 16 H 3.447965 2.776727 4.165136 4.022790 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437486 0.000000 8 H 3.056375 1.801570 0.000000 9 C 3.199545 4.036484 3.448101 0.000000 10 C 3.573867 3.479431 2.776987 1.389254 0.000000 11 H 4.043063 5.000229 4.165314 1.075983 2.130230 12 H 2.921269 4.164562 4.022703 1.074247 2.127242 13 C 3.199511 2.456985 2.392471 2.412372 1.389285 14 H 4.424285 4.043121 2.922294 2.121303 1.075842 15 H 4.043171 2.631938 2.546408 3.378459 2.130156 16 H 2.921475 2.545366 3.106658 2.705480 2.127280 11 12 13 14 15 11 H 0.000000 12 H 1.801489 0.000000 13 C 3.378523 2.705384 0.000000 14 H 2.437634 3.056370 2.121292 0.000000 15 H 4.251601 3.756435 1.075997 2.437459 0.000000 16 H 3.756549 2.555730 1.074232 3.056347 1.801449 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 0.978339 1.205281 -0.256738 2 6 0 1.412509 -0.001340 0.277706 3 1 0 1.303043 2.124637 0.198332 4 1 0 0.824325 1.277038 -1.317419 5 6 0 0.975907 -1.207089 -0.256828 6 1 0 1.804196 -0.001730 1.279712 7 1 0 1.298556 -2.127017 0.198591 8 1 0 0.821797 -1.278673 -1.317544 9 6 0 -0.975973 1.207100 0.256735 10 6 0 -1.412475 0.001337 -0.277705 11 1 0 -1.299059 2.127062 -0.198266 12 1 0 -0.821292 1.278585 1.317381 13 6 0 -0.978235 -1.205271 0.256754 14 1 0 -1.804813 0.001669 -1.279457 15 1 0 -1.303285 -2.124536 -0.198287 16 1 0 -0.823906 -1.277144 1.317411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906697 4.0333957 2.4715271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7557799847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_frozen min_ylc.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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322409 A.U. after 1 cycles NFock= 1 Conv=0.82D-09 -V/T= 2.0017 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=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-10 5.58D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.98D-11 2.14D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.35D-12 4.99D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.67D-14 8.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+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=4700965. 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= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.59D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03225 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34110 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88840 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98266 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12137 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28950 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38375 1.40629 1.41953 1.43382 Alpha virt. eigenvalues -- 1.45973 1.48867 1.61265 1.62736 1.67678 Alpha virt. eigenvalues -- 1.77718 1.95833 2.00054 2.28231 2.30811 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373050 0.438483 0.387648 0.397079 -0.112849 -0.042383 2 C 0.438483 5.303779 -0.044462 -0.049760 0.438440 0.407682 3 H 0.387648 -0.044462 0.471738 -0.024083 0.003384 -0.002377 4 H 0.397079 -0.049760 -0.024083 0.474418 0.000553 0.002276 5 C -0.112849 0.438440 0.003384 0.000553 5.373050 -0.042372 6 H -0.042383 0.407682 -0.002377 0.002276 -0.042372 0.468752 7 H 0.003386 -0.044482 -0.000062 -0.000042 0.387640 -0.002377 8 H 0.000554 -0.049734 -0.000042 0.001856 0.397079 0.002274 9 C 0.093267 -0.055801 -0.010539 -0.020984 -0.018441 0.000216 10 C -0.055768 -0.052640 0.001082 -0.006385 -0.055798 0.000010 11 H -0.010524 0.001082 -0.000291 -0.000562 0.000187 -0.000016 12 H -0.021014 -0.006396 -0.000563 0.000959 0.000461 0.000398 13 C -0.018433 -0.055800 0.000187 0.000460 0.093365 0.000217 14 H 0.000215 0.000010 -0.000016 0.000397 0.000216 0.000004 15 H 0.000187 0.001082 0.000000 -0.000011 -0.010528 -0.000016 16 H 0.000460 -0.006390 -0.000011 -0.000005 -0.021012 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093267 -0.055768 -0.010524 -0.021014 2 C -0.044482 -0.049734 -0.055801 -0.052640 0.001082 -0.006396 3 H -0.000062 -0.000042 -0.010539 0.001082 -0.000291 -0.000563 4 H -0.000042 0.001856 -0.020984 -0.006385 -0.000562 0.000959 5 C 0.387640 0.397079 -0.018441 -0.055798 0.000187 0.000461 6 H -0.002377 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471750 -0.024066 0.000187 0.001083 0.000000 -0.000011 8 H -0.024066 0.474373 0.000460 -0.006385 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373038 0.438486 0.387651 0.397099 10 C 0.001083 -0.006385 0.438486 5.303745 -0.044473 -0.049749 11 H 0.000000 -0.000011 0.387651 -0.044473 0.471726 -0.024077 12 H -0.000011 -0.000005 0.397099 -0.049749 -0.024077 0.474405 13 C -0.010560 -0.020987 -0.112829 0.438397 0.003383 0.000556 14 H -0.000016 0.000397 -0.042357 0.407680 -0.002376 0.002274 15 H -0.000292 -0.000561 0.003384 -0.044485 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000555 -0.049738 -0.000042 0.001855 13 14 15 16 1 C -0.018433 0.000215 0.000187 0.000460 2 C -0.055800 0.000010 0.001082 -0.006390 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000460 0.000397 -0.000011 -0.000005 5 C 0.093365 0.000216 -0.010528 -0.021012 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010560 -0.000016 -0.000292 -0.000563 8 H -0.020987 0.000397 -0.000561 0.000959 9 C -0.112829 -0.042357 0.003384 0.000555 10 C 0.438397 0.407680 -0.044485 -0.049738 11 H 0.003383 -0.002376 -0.000062 -0.000042 12 H 0.000556 0.002274 -0.000042 0.001855 13 C 5.373062 -0.042362 0.387649 0.397091 14 H -0.042362 0.468675 -0.002378 0.002274 15 H 0.387649 -0.002378 0.471758 -0.024081 16 H 0.397091 0.002274 -0.024081 0.474403 Mulliken charges: 1 1 C -0.433358 2 C -0.225092 3 H 0.218407 4 H 0.223832 5 C -0.433376 6 H 0.207315 7 H 0.218426 8 H 0.223839 9 C -0.433393 10 C -0.225063 11 H 0.218404 12 H 0.223850 13 C -0.433398 14 H 0.207363 15 H 0.218395 16 H 0.223847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017777 5 C 0.008888 9 C 0.008861 10 C -0.017699 13 C 0.008845 APT charges: 1 1 C 0.084323 2 C -0.212521 3 H 0.018026 4 H -0.009748 5 C 0.084236 6 H 0.027441 7 H 0.018025 8 H -0.009719 9 C 0.084021 10 C -0.212314 11 H 0.018065 12 H -0.009719 13 C 0.084165 14 H 0.027448 15 H 0.018011 16 H -0.009739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092600 2 C -0.185080 5 C 0.092542 9 C 0.092367 10 C -0.184866 13 C 0.092437 Electronic spatial extent (au): = 569.9075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0001 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3720 YY= -35.6419 ZZ= -36.8774 XY= 0.0096 XZ= 2.0257 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3219 ZZ= 2.0864 XY= 0.0096 XZ= 2.0257 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0117 YYY= 0.0026 ZZZ= -0.0002 XYY= -0.0018 XXY= 0.0006 XXZ= -0.0052 XZZ= 0.0016 YZZ= -0.0013 YYZ= 0.0019 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6613 YYYY= -308.2118 ZZZZ= -86.4978 XXXY= 0.0665 XXXZ= 13.2424 YYYX= 0.0237 YYYZ= -0.0153 ZZZX= 2.6550 ZZZY= -0.0023 XXYY= -111.4765 XXZZ= -73.4674 YYZZ= -68.8296 XXYZ= -0.0058 YYXZ= 4.0250 ZZXY= 0.0023 N-N= 2.317557799847D+02 E-N=-1.001852315336D+03 KE= 2.312265245278D+02 Exact polarizability: 64.164 0.009 70.943 5.802 -0.006 49.762 Approx polarizability: 63.867 0.007 69.195 7.400 -0.007 45.874 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 --- -818.0325 -2.2093 -0.0002 0.0003 0.0005 3.2604 Low frequencies --- 3.5201 209.5650 395.8931 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0414749 2.5574782 0.4527619 Diagonal vibrational hyperpolarizability: -0.0456439 -0.0272783 -0.0133826 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 -- -818.0325 209.5650 395.8931 Red. masses -- 9.8843 2.2190 6.7641 Frc consts -- 3.8971 0.0574 0.6246 IR Inten -- 5.8548 1.5745 0.0000 Raman Activ -- 0.0000 0.0000 16.9236 Depolar (P) -- 0.2811 0.7106 0.3835 Depolar (U) -- 0.4389 0.8308 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.15 -0.02 0.01 13 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1626 422.0092 497.0771 Red. masses -- 4.3762 1.9978 1.8038 Frc consts -- 0.4530 0.2096 0.2626 IR Inten -- 0.0000 6.3478 0.0000 Raman Activ -- 17.2232 0.0000 3.8825 Depolar (P) -- 0.7500 0.5325 0.5425 Depolar (U) -- 0.8571 0.6950 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0742 574.7942 876.1404 Red. masses -- 1.5774 2.6370 1.6014 Frc consts -- 0.2592 0.5133 0.7243 IR Inten -- 1.2925 0.0000 170.6122 Raman Activ -- 0.0000 36.2006 0.0602 Depolar (P) -- 0.7185 0.7495 0.7251 Depolar (U) -- 0.8362 0.8568 0.8406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.34 0.03 0.10 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.36 0.00 0.19 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.03 10 11 12 A A A Frequencies -- 876.5946 905.1250 909.5961 Red. masses -- 1.3924 1.1815 1.1447 Frc consts -- 0.6304 0.5703 0.5580 IR Inten -- 1.0580 30.2328 0.0061 Raman Activ -- 9.6917 0.0002 0.7411 Depolar (P) -- 0.7224 0.7139 0.7500 Depolar (U) -- 0.8388 0.8331 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 6 -0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.01 0.00 3 1 0.33 0.02 -0.16 -0.42 0.02 0.16 -0.21 -0.11 0.26 4 1 -0.15 -0.06 0.04 -0.18 0.03 0.05 0.28 0.20 -0.07 5 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 6 1 0.44 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.33 -0.02 -0.16 0.42 0.02 -0.16 0.21 -0.11 -0.26 8 1 -0.15 0.06 0.04 0.18 0.03 -0.05 -0.28 0.20 0.07 9 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.28 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 12 1 0.12 -0.05 -0.03 0.18 0.03 -0.05 0.29 -0.19 -0.07 13 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 -0.39 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.28 -0.02 0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 16 1 0.13 0.05 -0.03 -0.18 0.03 0.05 -0.29 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.1233 1087.1133 1097.0724 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7938 1.3556 0.9029 IR Inten -- 3.4787 0.0000 38.4057 Raman Activ -- 0.0000 36.3802 0.0000 Depolar (P) -- 0.3261 0.1282 0.5838 Depolar (U) -- 0.4918 0.2272 0.7372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 4 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 9 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 12 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 13 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 14 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 15 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3817 1135.3103 1137.2435 Red. masses -- 1.0524 1.7030 1.0262 Frc consts -- 0.7604 1.2933 0.7819 IR Inten -- 0.0001 4.2974 2.7781 Raman Activ -- 3.5603 0.0000 0.0000 Depolar (P) -- 0.7500 0.1676 0.7490 Depolar (U) -- 0.8571 0.2871 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 0.23 -0.12 0.05 4 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 5 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.02 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.32 -0.27 0.10 0.23 -0.12 0.05 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8617 1221.9170 1247.2805 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9819 12.5947 7.7111 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.07 -0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0784 1367.7829 1391.5618 Red. masses -- 1.3423 1.4596 1.8723 Frc consts -- 1.2697 1.6089 2.1361 IR Inten -- 6.1935 2.9419 0.0000 Raman Activ -- 0.0001 0.0000 23.8844 Depolar (P) -- 0.4019 0.2846 0.2107 Depolar (U) -- 0.5733 0.4431 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8290 1414.4143 1575.1807 Red. masses -- 1.3656 1.9622 1.4008 Frc consts -- 1.6038 2.3128 2.0477 IR Inten -- 0.0001 1.1713 4.9143 Raman Activ -- 26.1144 0.0026 0.0000 Depolar (P) -- 0.7500 0.7474 0.3076 Depolar (U) -- 0.8571 0.8555 0.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9319 1677.6855 1679.4408 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3747 2.0325 IR Inten -- 0.0000 0.1980 11.5361 Raman Activ -- 18.3282 0.0006 0.0078 Depolar (P) -- 0.7500 0.7500 0.7467 Depolar (U) -- 0.8571 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 0.07 -0.15 0.33 4 1 0.08 0.26 0.02 0.11 0.33 0.03 -0.08 -0.34 -0.05 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 11 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.31 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 31 32 33 A A A Frequencies -- 1680.6800 1731.9468 3299.2379 Red. masses -- 1.2185 2.5159 1.0604 Frc consts -- 2.0279 4.4464 6.8006 IR Inten -- 0.0051 0.0000 18.6213 Raman Activ -- 18.7358 3.3368 0.9707 Depolar (P) -- 0.7470 0.7500 0.7494 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 0.09 0.27 0.14 4 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.20 5 6 0.01 0.05 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.12 -0.37 0.19 8 1 0.07 -0.31 0.04 0.04 -0.32 0.06 -0.05 -0.01 -0.30 9 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 0.06 0.15 0.33 0.03 0.02 0.22 0.09 -0.28 0.14 12 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.21 13 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.12 0.36 0.19 16 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.30 34 35 36 A A A Frequencies -- 3299.7446 3304.0488 3306.0991 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7930 6.8395 6.8076 IR Inten -- 0.3775 0.0414 42.1080 Raman Activ -- 47.7967 149.1293 0.1288 Depolar (P) -- 0.7495 0.2682 0.3485 Depolar (U) -- 0.8568 0.4230 0.5169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.12 -0.36 -0.19 -0.10 -0.29 -0.15 0.11 0.32 0.17 4 1 0.06 -0.01 0.35 0.04 -0.01 0.22 -0.06 0.02 -0.34 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 0.01 0.00 0.03 0.14 0.00 0.36 -0.01 0.00 -0.02 7 1 0.09 -0.27 0.14 -0.10 0.30 -0.16 -0.10 0.30 -0.16 8 1 -0.05 -0.01 -0.28 0.04 0.01 0.24 0.05 0.01 0.33 9 6 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.12 0.37 -0.19 0.10 -0.28 0.14 -0.11 0.31 -0.16 12 1 0.06 0.02 0.36 -0.04 -0.01 -0.22 0.06 0.02 0.34 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.00 0.00 0.01 15 1 0.09 0.27 0.14 0.11 0.31 0.16 0.11 0.30 0.16 16 1 -0.05 0.01 -0.28 -0.04 0.01 -0.24 -0.05 0.01 -0.33 37 38 39 A A A Frequencies -- 3316.9720 3319.5479 3372.5632 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0511 7.0354 7.4696 IR Inten -- 26.5683 0.0020 6.2227 Raman Activ -- 0.0161 319.9203 0.0228 Depolar (P) -- 0.1981 0.1415 0.6914 Depolar (U) -- 0.3306 0.2480 0.8175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 4 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.35 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 6 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.1858 3378.5625 3383.0730 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4940 7.4893 7.4998 IR Inten -- 0.0041 0.0103 43.2909 Raman Activ -- 123.8140 94.0540 0.0319 Depolar (P) -- 0.6461 0.7457 0.7280 Depolar (U) -- 0.7850 0.8543 0.8426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.08 0.23 0.11 0.11 0.32 0.15 -0.09 -0.28 -0.13 4 1 0.05 -0.02 0.28 0.07 -0.03 0.43 -0.06 0.03 -0.37 5 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.01 0.00 0.02 -0.06 0.00 -0.16 7 1 0.11 -0.32 0.16 -0.08 0.23 -0.11 -0.09 0.27 -0.13 8 1 0.07 0.03 0.40 -0.05 -0.02 -0.32 -0.06 -0.03 -0.36 9 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.11 0.33 -0.16 0.07 -0.22 0.10 -0.09 0.27 -0.13 12 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.36 13 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 15 1 -0.08 -0.23 -0.11 -0.11 -0.32 -0.16 -0.09 -0.26 -0.13 16 1 -0.05 0.02 -0.28 -0.07 0.03 -0.43 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13245 447.44958 730.21298 X 0.99990 0.00066 0.01382 Y -0.00066 1.00000 -0.00002 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11861 Rotational constants (GHZ): 4.59067 4.03340 2.47153 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.5 (Joules/Mol) 95.77116 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.60 603.08 607.18 715.18 (Kelvin) 759.78 827.00 1260.57 1261.22 1302.27 1308.70 1466.29 1564.11 1578.44 1593.27 1633.46 1636.24 1675.97 1758.06 1794.56 1823.04 1967.93 2002.14 2031.30 2035.02 2266.33 2310.57 2413.81 2416.34 2418.12 2491.88 4746.86 4747.59 4753.78 4756.73 4772.38 4776.08 4852.36 4860.45 4860.99 4867.48 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815053D-57 -57.088814 -131.451853 Total V=0 0.129375D+14 13.111850 30.191151 Vib (Bot) 0.217358D-69 -69.662824 -160.404581 Vib (Bot) 1 0.947920D+00 -0.023228 -0.053485 Vib (Bot) 2 0.451563D+00 -0.345282 -0.795041 Vib (Bot) 3 0.419173D+00 -0.377607 -0.869471 Vib (Bot) 4 0.415440D+00 -0.381492 -0.878418 Vib (Bot) 5 0.331496D+00 -0.479522 -1.104140 Vib (Bot) 6 0.303396D+00 -0.517990 -1.192716 Vib (Bot) 7 0.266488D+00 -0.574322 -1.322425 Vib (V=0) 0.345017D+01 0.537840 1.238423 Vib (V=0) 1 0.157171D+01 0.196371 0.452161 Vib (V=0) 2 0.117373D+01 0.069567 0.160185 Vib (V=0) 3 0.115246D+01 0.061626 0.141900 Vib (V=0) 4 0.115007D+01 0.060724 0.139822 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108485D+01 0.035370 0.081442 Vib (V=0) 7 0.106658D+01 0.027995 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108213 11.762094 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047537 -0.000034166 -0.000032334 2 6 0.000016181 0.000014740 0.000005562 3 1 -0.000005861 0.000018394 0.000017943 4 1 0.000025957 0.000008219 -0.000029870 5 6 0.000009659 0.000029781 0.000019360 6 1 -0.000009538 0.000000839 0.000006458 7 1 0.000006236 -0.000019518 -0.000011916 8 1 -0.000011534 0.000008464 -0.000001270 9 6 -0.000036968 -0.000001867 0.000026886 10 6 0.000024865 0.000042209 0.000014239 11 1 -0.000001267 -0.000016595 -0.000011870 12 1 0.000011772 0.000015319 -0.000008706 13 6 0.000020363 -0.000022903 0.000006667 14 1 0.000001381 -0.000017455 -0.000002712 15 1 -0.000003610 -0.000031011 -0.000003373 16 1 -0.000000099 0.000005550 0.000004937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047537 RMS 0.000019077 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027392 RMS 0.000009182 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06295 0.00626 0.01015 0.01101 0.01486 Eigenvalues --- 0.01607 0.01901 0.02602 0.02704 0.03474 Eigenvalues --- 0.03640 0.03965 0.04526 0.04682 0.04984 Eigenvalues --- 0.06203 0.06417 0.07289 0.07688 0.08196 Eigenvalues --- 0.08578 0.09042 0.10000 0.12044 0.13728 Eigenvalues --- 0.14549 0.16332 0.17397 0.32082 0.35810 Eigenvalues --- 0.36120 0.36963 0.38732 0.38947 0.39193 Eigenvalues --- 0.39320 0.39389 0.39627 0.39772 0.45190 Eigenvalues --- 0.51503 0.54467 Eigenvectors required to have negative eigenvalues: R11 R4 D7 D16 D19 1 -0.50237 0.45890 -0.17700 0.17343 0.16749 A9 R5 D4 R16 R1 1 0.14826 0.14607 0.14464 0.14323 -0.14299 Angle between quadratic step and forces= 56.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021144 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00002 0.00000 0.00000 0.00000 2.62534 R2 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R3 2.02995 0.00003 0.00000 0.00007 0.00007 2.03002 R4 3.81846 0.00000 0.00000 -0.00040 -0.00040 3.81806 R5 2.62541 -0.00002 0.00000 -0.00008 -0.00008 2.62534 R6 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R7 4.52112 0.00001 0.00000 -0.00042 -0.00042 4.52070 R8 4.81187 -0.00001 0.00000 -0.00126 -0.00126 4.81060 R9 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R12 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 R13 2.62531 -0.00003 0.00000 0.00003 0.00003 2.62534 R14 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.62537 0.00000 0.00000 -0.00003 -0.00003 2.62534 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 2.07726 -0.00001 0.00000 -0.00019 -0.00019 2.07707 A2 2.07451 0.00002 0.00000 0.00024 0.00024 2.07474 A3 1.77755 0.00000 0.00000 0.00007 0.00007 1.77762 A4 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A5 1.75547 -0.00001 0.00000 -0.00019 -0.00019 1.75528 A6 2.10314 -0.00001 0.00000 0.00000 0.00000 2.10314 A7 2.06279 0.00001 0.00000 0.00003 0.00003 2.06283 A8 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A9 1.27435 0.00000 0.00000 0.00016 0.00016 1.27451 A10 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A11 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A12 1.77763 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A14 1.75503 0.00001 0.00000 0.00025 0.00025 1.75528 A15 1.77761 -0.00001 0.00000 0.00001 0.00001 1.77762 A16 1.75557 0.00000 0.00000 -0.00029 -0.00029 1.75528 A17 1.68272 0.00001 0.00000 0.00044 0.00044 1.68316 A18 1.57948 -0.00001 0.00000 0.00005 0.00005 1.57954 A19 2.14044 0.00001 0.00000 0.00047 0.00047 2.14092 A20 2.07722 0.00000 0.00000 -0.00014 -0.00014 2.07707 A21 2.07467 0.00001 0.00000 0.00007 0.00007 2.07474 A22 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A23 2.10319 -0.00001 0.00000 -0.00005 -0.00005 2.10314 A24 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A25 2.06288 0.00001 0.00000 -0.00005 -0.00005 2.06283 A26 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A27 1.75576 -0.00002 0.00000 -0.00047 -0.00047 1.75528 A28 1.68300 0.00000 0.00000 0.00016 0.00016 1.68316 A29 1.57947 0.00001 0.00000 0.00007 0.00007 1.57954 A30 1.49352 -0.00002 0.00000 -0.00054 -0.00054 1.49297 A31 2.14072 0.00000 0.00000 0.00020 0.00020 2.14092 A32 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A33 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A34 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 3.10295 -0.00001 0.00000 -0.00026 -0.00026 3.10268 D2 0.31585 -0.00001 0.00000 -0.00028 -0.00028 0.31556 D3 -0.62497 0.00001 0.00000 -0.00007 -0.00007 -0.62503 D4 2.87112 0.00000 0.00000 -0.00009 -0.00009 2.87103 D5 1.19488 0.00001 0.00000 -0.00001 -0.00001 1.19487 D6 -1.59222 0.00001 0.00000 -0.00003 -0.00003 -1.59224 D7 2.24435 0.00000 0.00000 0.00011 0.00011 2.24446 D8 -1.45452 0.00001 0.00000 0.00022 0.00022 -1.45430 D9 -0.95943 -0.00001 0.00000 -0.00006 -0.00006 -0.95950 D10 -3.10473 -0.00001 0.00000 0.00019 0.00019 -3.10453 D11 1.15824 -0.00001 0.00000 0.00015 0.00015 1.15839 D12 -3.10472 0.00000 0.00000 0.00018 0.00018 -3.10453 D13 1.03318 0.00001 0.00000 0.00044 0.00044 1.03362 D14 -0.98704 0.00001 0.00000 0.00040 0.00040 -0.98664 D15 -3.10251 -0.00001 0.00000 -0.00018 -0.00018 -3.10268 D16 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D17 -1.19501 0.00000 0.00000 0.00013 0.00013 -1.19487 D18 -0.31542 -0.00001 0.00000 -0.00014 -0.00014 -0.31556 D19 -2.87102 0.00001 0.00000 -0.00001 -0.00001 -2.87103 D20 1.59208 0.00000 0.00000 0.00017 0.00017 1.59224 D21 2.17549 0.00001 0.00000 0.00029 0.00029 2.17578 D22 0.95957 0.00000 0.00000 -0.00007 -0.00007 0.95950 D23 3.10471 0.00000 0.00000 -0.00017 -0.00017 3.10453 D24 -1.15822 0.00000 0.00000 -0.00018 -0.00018 -1.15839 D25 3.10450 0.00000 0.00000 0.00004 0.00004 3.10453 D26 -1.03355 0.00000 0.00000 -0.00007 -0.00007 -1.03362 D27 0.98671 0.00000 0.00000 -0.00007 -0.00007 0.98664 D28 1.19489 0.00000 0.00000 -0.00002 -0.00002 1.19487 D29 -1.59290 0.00001 0.00000 0.00066 0.00066 -1.59224 D30 1.61596 0.00000 0.00000 0.00008 0.00008 1.61604 D31 -1.17184 0.00001 0.00000 0.00075 0.00075 -1.17108 D32 3.10311 -0.00001 0.00000 -0.00042 -0.00042 3.10268 D33 0.31531 0.00000 0.00000 0.00026 0.00026 0.31556 D34 -0.62446 -0.00001 0.00000 -0.00057 -0.00057 -0.62503 D35 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D36 -1.19495 0.00000 0.00000 0.00007 0.00007 -1.19487 D37 -1.61605 0.00000 0.00000 0.00001 0.00001 -1.61604 D38 -3.10327 0.00002 0.00000 0.00059 0.00059 -3.10268 D39 0.62471 0.00001 0.00000 0.00032 0.00032 0.62503 D40 1.59286 -0.00001 0.00000 -0.00061 -0.00061 1.59224 D41 1.17176 -0.00001 0.00000 -0.00068 -0.00068 1.17108 D42 -0.31546 0.00001 0.00000 -0.00010 -0.00010 -0.31556 D43 -2.87067 0.00000 0.00000 -0.00037 -0.00037 -2.87103 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-6.870180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0206 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,9) 2.3925 -DE/DX = 0.0 ! ! R8 R(4,11) 2.5463 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R12 R(8,13) 2.3925 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8604 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8461 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.816 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.581 -DE/DX = 0.0 ! ! A6 A(1,2,5) 120.5011 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.1894 -DE/DX = 0.0 ! ! A8 A(5,2,6) 118.193 -DE/DX = 0.0 ! ! A9 A(1,4,11) 73.0149 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0068 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8698 -DE/DX = 0.0 ! ! A12 A(2,5,13) 101.8505 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8266 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5559 -DE/DX = 0.0 ! ! A15 A(1,9,10) 101.8498 -DE/DX = 0.0 ! ! A16 A(1,9,11) 100.5868 -DE/DX = 0.0 ! ! A17 A(1,9,12) 96.4129 -DE/DX = 0.0 ! ! A18 A(4,9,10) 90.4977 -DE/DX = 0.0 ! ! A19 A(4,9,12) 122.6384 -DE/DX = 0.0 ! ! A20 A(10,9,11) 119.0157 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.8699 -DE/DX = 0.0 ! ! A22 A(11,9,12) 113.8196 -DE/DX = 0.0 ! ! A23 A(9,10,13) 120.504 -DE/DX = 0.0 ! ! A24 A(9,10,14) 118.1978 -DE/DX = 0.0 ! ! A25 A(13,10,14) 118.1942 -DE/DX = 0.0 ! ! A26 A(5,13,10) 101.8467 -DE/DX = 0.0 ! ! A27 A(5,13,15) 100.5974 -DE/DX = 0.0 ! ! A28 A(5,13,16) 96.4287 -DE/DX = 0.0 ! ! A29 A(8,13,10) 90.4967 -DE/DX = 0.0 ! ! A30 A(8,13,15) 85.5721 -DE/DX = 0.0 ! ! A31 A(8,13,16) 122.654 -DE/DX = 0.0 ! ! A32 A(10,13,15) 119.0051 -DE/DX = 0.0 ! ! A33 A(10,13,16) 118.8718 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8158 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7858 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0968 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8079 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.5032 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 68.4617 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -91.2273 -DE/DX = 0.0 ! ! D7 D(2,1,4,11) 128.5917 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) -83.3378 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) -54.9716 -DE/DX = 0.0 ! ! D10 D(2,1,9,11) -177.8876 -DE/DX = 0.0 ! ! D11 D(2,1,9,12) 66.3623 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -177.8871 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 59.1968 -DE/DX = 0.0 ! ! D14 D(3,1,9,12) -56.5532 -DE/DX = 0.0 ! ! D15 D(1,2,5,7) -177.7604 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 35.8144 -DE/DX = 0.0 ! ! D17 D(1,2,5,13) -68.4688 -DE/DX = 0.0 ! ! D18 D(6,2,5,7) -18.0722 -DE/DX = 0.0 ! ! D19 D(6,2,5,8) -164.4974 -DE/DX = 0.0 ! ! D20 D(6,2,5,13) 91.2194 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) 124.6462 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.9792 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) 177.8866 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) -66.3609 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) 177.8745 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -59.2181 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.5344 -DE/DX = 0.0 ! ! D28 D(1,9,10,13) 68.4624 -DE/DX = 0.0 ! ! D29 D(1,9,10,14) -91.2666 -DE/DX = 0.0 ! ! D30 D(4,9,10,13) 92.5877 -DE/DX = 0.0 ! ! D31 D(4,9,10,14) -67.1412 -DE/DX = 0.0 ! ! D32 D(11,9,10,13) 177.7948 -DE/DX = 0.0 ! ! D33 D(11,9,10,14) 18.0659 -DE/DX = 0.0 ! ! D34 D(12,9,10,13) -35.7788 -DE/DX = 0.0 ! ! D35 D(12,9,10,14) 164.4923 -DE/DX = 0.0 ! ! D36 D(9,10,13,5) -68.4656 -DE/DX = 0.0 ! ! D37 D(9,10,13,8) -92.5926 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -177.8044 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 35.7932 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) 91.2641 -DE/DX = 0.0 ! ! D41 D(14,10,13,8) 67.1371 -DE/DX = 0.0 ! ! D42 D(14,10,13,15) -18.0747 -DE/DX = 0.0 ! ! D43 D(14,10,13,16) -164.4771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RHF|3-21G|C6H10|YLC11|11-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.852851442,2.0232730769,-0.0512008929|C,-2.1 949875505,1.9763999687,0.3045291446|H,-0.1101689038,1.7443984568,0.675 7028791|H,-0.5764772468,1.7939954616,-1.0636045986|C,-3.1770363608,2.3 733909405,-0.5944457824|H,-2.4428705695,1.9546023375,1.3511965802|H,-4 .2064295893,2.3617899744,-0.2814079505|H,-3.0387689995,2.164863234,-1. 6391420283|C,-0.5249721478,4.0134797077,-0.1718855724|C,-1.5070721948, 4.4104119791,-1.0707457952|H,0.5044760175,4.0256241763,-0.4846624599|H ,-0.6634436373,4.2214679938,0.8728979097|C,-2.8492122737,4.3634775814, -0.7149782808|H,-1.2591496188,4.4329104411,-2.1173903429|H,-3.59173908 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936,0.00000954,-0.00000084,-0.00000646,-0.00000624,0.00001952,0.000011 92,0.00001153,-0.00000846,0.00000127,0.00003697,0.00000187,-0.00002689 ,-0.00002486,-0.00004221,-0.00001424,0.00000127,0.00001659,0.00001187, -0.00001177,-0.00001532,0.00000871,-0.00002036,0.00002290,-0.00000667, -0.00000138,0.00001746,0.00000271,0.00000361,0.00003101,0.00000337,0.0 0000010,-0.00000555,-0.00000494|||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 16:02:01 2014.