Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5408. 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 07-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.c hk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.40067 0.49215 1.97564 H 1.40001 1.5661 1.97405 H 2.35221 -0.00171 1.95384 C -1.04989 0.35056 2.03406 H -1.93824 -0.24957 2.05603 H -1.17304 1.41742 2.0351 C 0.21284 -0.2262 2.00503 H 0.27484 -1.29998 2.00525 C -1.20099 -0.00529 -0.14689 H -1.26229 -1.0775 -0.14676 H -2.12272 0.54262 -0.14692 C 1.25435 -0.00526 -0.14684 H 2.1761 0.54263 -0.14692 H 1.31578 -1.07745 -0.147 C 0.02664 0.64336 -0.14685 H 0.02668 1.71892 -0.14689 Add virtual bond connecting atoms C9 and C4 Dist= 4.19D+00. Add virtual bond connecting atoms C9 and H5 Dist= 4.41D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.13D+00. Add virtual bond connecting atoms H13 and C1 Dist= 4.27D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.11D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1849 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.2603 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.1773 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.215 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.3358 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.3885 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0756 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4567 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1226 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 103.0721 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 88.6524 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 121.4207 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 86.263 calculate D2E/DX2 analytically ! ! A7 A(7,1,12) 81.1114 calculate D2E/DX2 analytically ! ! A8 A(7,1,13) 108.9606 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.449 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 121.424 calculate D2E/DX2 analytically ! ! A11 A(6,4,7) 121.127 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 98.7848 calculate D2E/DX2 analytically ! ! A13 A(7,4,9) 88.5511 calculate D2E/DX2 analytically ! ! A14 A(1,7,4) 124.3011 calculate D2E/DX2 analytically ! ! A15 A(1,7,8) 117.8524 calculate D2E/DX2 analytically ! ! A16 A(4,7,8) 117.8466 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 99.4489 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 88.6576 calculate D2E/DX2 analytically ! ! A19 A(4,9,15) 82.2184 calculate D2E/DX2 analytically ! ! A20 A(5,9,10) 82.9613 calculate D2E/DX2 analytically ! ! A21 A(5,9,11) 77.4171 calculate D2E/DX2 analytically ! ! A22 A(5,9,15) 109.1413 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 117.4567 calculate D2E/DX2 analytically ! ! A24 A(10,9,15) 121.1226 calculate D2E/DX2 analytically ! ! A25 A(11,9,15) 121.4207 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 102.9205 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 87.2988 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 117.449 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 121.424 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 121.127 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 86.6586 calculate D2E/DX2 analytically ! ! A32 A(9,15,12) 124.3011 calculate D2E/DX2 analytically ! ! A33 A(9,15,16) 117.8524 calculate D2E/DX2 analytically ! ! A34 A(12,15,16) 117.8466 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 0.0098 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -179.9942 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -179.9987 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -0.0027 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -99.9519 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 80.0441 calculate D2E/DX2 analytically ! ! D7 D(13,1,7,4) -100.2659 calculate D2E/DX2 analytically ! ! D8 D(13,1,7,8) 79.7301 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) 176.6736 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,15) -61.9854 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 59.3389 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) -179.32 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,14) -63.2763 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,15) 58.0648 calculate D2E/DX2 analytically ! ! D15 D(12,3,13,1) 56.9177 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 179.9931 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) -0.0029 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) 0.0084 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) -179.9876 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 99.4007 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -80.5953 calculate D2E/DX2 analytically ! ! D22 D(6,4,9,10) -170.0395 calculate D2E/DX2 analytically ! ! D23 D(6,4,9,11) -52.4168 calculate D2E/DX2 analytically ! ! D24 D(6,4,9,15) 69.5556 calculate D2E/DX2 analytically ! ! D25 D(7,4,9,10) 68.673 calculate D2E/DX2 analytically ! ! D26 D(7,4,9,11) -173.7042 calculate D2E/DX2 analytically ! ! D27 D(7,4,9,15) -51.7318 calculate D2E/DX2 analytically ! ! D28 D(4,9,15,12) 96.3853 calculate D2E/DX2 analytically ! ! D29 D(4,9,15,16) -83.6187 calculate D2E/DX2 analytically ! ! D30 D(5,9,15,12) 93.3373 calculate D2E/DX2 analytically ! ! D31 D(5,9,15,16) -86.6667 calculate D2E/DX2 analytically ! ! D32 D(10,9,15,12) 0.0098 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,16) -179.9942 calculate D2E/DX2 analytically ! ! D34 D(11,9,15,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,16) -0.0027 calculate D2E/DX2 analytically ! ! D36 D(14,12,13,3) -75.1388 calculate D2E/DX2 analytically ! ! D37 D(15,12,13,3) 104.8759 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,9) -103.4657 calculate D2E/DX2 analytically ! ! D39 D(1,12,15,16) 76.5383 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,9) 179.9931 calculate D2E/DX2 analytically ! ! D41 D(13,12,15,16) -0.0029 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,9) 0.0084 calculate D2E/DX2 analytically ! ! D43 D(14,12,15,16) -179.9876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.400673 0.492147 1.975639 2 1 0 1.400011 1.566105 1.974046 3 1 0 2.352213 -0.001707 1.953835 4 6 0 -1.049889 0.350559 2.034061 5 1 0 -1.938243 -0.249569 2.056033 6 1 0 -1.173037 1.417417 2.035096 7 6 0 0.212841 -0.226198 2.005025 8 1 0 0.274843 -1.299976 2.005252 9 6 0 -1.200991 -0.005287 -0.146890 10 1 0 -1.262288 -1.077496 -0.146759 11 1 0 -2.122724 0.542622 -0.146915 12 6 0 1.254353 -0.005263 -0.146844 13 1 0 2.176100 0.542633 -0.146924 14 1 0 1.315775 -1.077448 -0.147003 15 6 0 0.026644 0.643358 -0.146852 16 1 0 0.026677 1.718924 -0.146893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073960 0.000000 3 H 1.072285 1.834430 0.000000 4 C 2.455344 2.735538 3.421232 0.000000 5 H 3.421251 3.800964 4.298824 1.072291 0.000000 6 H 2.735624 2.578063 3.801040 1.073943 1.834345 7 C 1.388462 2.150043 2.151727 1.388517 2.151815 8 H 2.116618 3.079187 2.450227 2.116603 2.450241 9 C 3.394293 3.705787 4.127750 2.214951 2.335826 10 H 3.749628 4.309788 4.316762 2.615422 2.448402 11 H 4.113649 4.237411 4.973380 2.438139 2.348314 12 C 2.184894 2.643594 2.370267 3.192568 3.886518 13 H 2.260334 2.479581 2.177272 3.898795 4.733753 14 H 2.641296 3.390327 2.577779 3.520315 4.015891 15 C 2.532941 2.689946 3.199573 2.449702 3.083959 16 H 2.810336 2.531360 3.575157 2.790696 3.548064 6 7 8 9 10 6 H 0.000000 7 C 2.150124 0.000000 8 H 3.079200 1.075566 0.000000 9 C 2.604983 2.584272 2.913078 0.000000 10 H 3.315577 2.744247 2.653945 1.073960 0.000000 11 H 2.535419 3.267537 3.711512 1.072285 1.834430 12 C 3.560492 2.400855 2.695782 2.455344 2.735538 13 H 4.091843 3.012703 3.412016 3.421251 3.800964 14 H 4.144888 2.563653 2.401096 2.735624 2.578063 15 C 2.607547 2.328385 2.910275 1.388462 2.150043 16 H 2.508246 2.906701 3.715787 2.116618 3.079187 11 12 13 14 15 11 H 0.000000 12 C 3.421232 0.000000 13 H 4.298824 1.072291 0.000000 14 H 3.801040 1.073943 1.834345 0.000000 15 C 2.151727 1.388517 2.151815 2.150124 0.000000 16 H 2.450227 2.116603 2.450241 3.079200 1.075566 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 -1.573679 0.566390 0.230190 2 1 0 -1.607210 0.570910 1.303616 3 1 0 -2.449188 0.231330 -0.290401 4 6 0 0.725971 1.423793 0.158181 5 1 0 1.577078 1.732391 -0.416442 6 1 0 0.807479 1.470892 1.227990 7 6 0 -0.438367 0.979485 -0.454097 8 1 0 -0.462322 0.953576 -1.529084 9 6 0 1.594062 -0.589133 -0.158919 10 1 0 1.686526 -0.574723 -1.228794 11 1 0 2.446822 -0.284171 0.415183 12 6 0 -0.724672 -1.393629 -0.229453 13 1 0 -1.612794 -1.692769 0.291663 14 1 0 -0.748004 -1.419703 -1.302826 15 6 0 0.413781 -0.987847 0.454100 16 1 0 0.379034 -0.982081 1.529089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6391479 4.1690370 2.6166035 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 234.3932424065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.62D-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=4724697. 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) = -231.526266905 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0009 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701048. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 1.01D-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= 1.65D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 9.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 8.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-12 3.45D-07. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 305 with 51 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. ********************************************************************** 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 -- -11.17934 -11.17264 -11.16740 -11.16026 -11.15439 Alpha occ. eigenvalues -- -11.15368 -1.11231 -1.02136 -0.95741 -0.87047 Alpha occ. eigenvalues -- -0.76578 -0.76197 -0.65023 -0.63649 -0.61407 Alpha occ. eigenvalues -- -0.58650 -0.54821 -0.51514 -0.51316 -0.49781 Alpha occ. eigenvalues -- -0.49372 -0.28198 -0.25927 Alpha virt. eigenvalues -- 0.12836 0.20355 0.26178 0.26493 0.27230 Alpha virt. eigenvalues -- 0.30071 0.31958 0.33607 0.36598 0.37617 Alpha virt. eigenvalues -- 0.38101 0.38349 0.43861 0.52622 0.55141 Alpha virt. eigenvalues -- 0.57115 0.62080 0.87498 0.88402 0.92419 Alpha virt. eigenvalues -- 0.94197 0.96772 1.01541 1.03744 1.06814 Alpha virt. eigenvalues -- 1.07016 1.08874 1.09797 1.15574 1.18597 Alpha virt. eigenvalues -- 1.23171 1.29364 1.29899 1.32938 1.35190 Alpha virt. eigenvalues -- 1.35260 1.38581 1.41508 1.41968 1.42787 Alpha virt. eigenvalues -- 1.47803 1.55628 1.58481 1.66082 1.76570 Alpha virt. eigenvalues -- 1.83234 1.84865 2.10523 2.21228 2.34021 Alpha virt. eigenvalues -- 2.61301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.368346 0.395583 0.392546 -0.093490 0.002469 0.001685 2 H 0.395583 0.455283 -0.020101 0.001858 0.000010 0.001413 3 H 0.392546 -0.020101 0.449410 0.002436 -0.000044 0.000011 4 C -0.093490 0.001858 0.002436 5.392700 0.395729 0.400361 5 H 0.002469 0.000010 -0.000044 0.395729 0.454439 -0.020415 6 H 0.001685 0.001413 0.000011 0.400361 -0.020415 0.468445 7 C 0.472035 -0.050597 -0.045880 0.491240 -0.046246 -0.053276 8 H -0.039899 0.001826 -0.001264 -0.036843 -0.001399 0.001862 9 C -0.011857 0.000296 0.000021 0.022420 -0.008737 -0.008604 10 H 0.000279 0.000003 0.000000 -0.007588 -0.000434 0.000404 11 H 0.000012 0.000000 0.000000 -0.007002 -0.001630 -0.000109 12 C 0.028358 -0.007132 -0.010108 -0.026946 0.000173 0.000668 13 H -0.012363 -0.000222 -0.002657 0.000194 -0.000001 -0.000005 14 H -0.008074 0.000350 0.000052 0.000698 -0.000004 -0.000002 15 C -0.080761 -0.000367 0.000921 -0.096485 -0.000408 -0.001901 16 H 0.000619 0.000733 0.000054 0.000784 0.000058 0.000446 7 8 9 10 11 12 1 C 0.472035 -0.039899 -0.011857 0.000279 0.000012 0.028358 2 H -0.050597 0.001826 0.000296 0.000003 0.000000 -0.007132 3 H -0.045880 -0.001264 0.000021 0.000000 0.000000 -0.010108 4 C 0.491240 -0.036843 0.022420 -0.007588 -0.007002 -0.026946 5 H -0.046246 -0.001399 -0.008737 -0.000434 -0.001630 0.000173 6 H -0.053276 0.001862 -0.008604 0.000404 -0.000109 0.000668 7 C 5.469277 0.406157 -0.070054 -0.000420 0.000807 -0.109818 8 H 0.406157 0.447440 0.001030 0.000542 0.000025 0.000035 9 C -0.070054 0.001030 5.342886 0.397355 0.393050 -0.093706 10 H -0.000420 0.000542 0.397355 0.461753 -0.020585 0.001845 11 H 0.000807 0.000025 0.393050 -0.020585 0.451053 0.002454 12 C -0.109818 0.000035 -0.093706 0.001845 0.002454 5.421003 13 H -0.000831 0.000113 0.002429 0.000008 -0.000044 0.395013 14 H -0.001652 0.000508 0.001682 0.001416 0.000013 0.398416 15 C -0.205281 0.000555 0.483774 -0.052059 -0.046274 0.480270 16 H 0.000609 0.000037 -0.038093 0.001842 -0.001359 -0.038788 13 14 15 16 1 C -0.012363 -0.008074 -0.080761 0.000619 2 H -0.000222 0.000350 -0.000367 0.000733 3 H -0.002657 0.000052 0.000921 0.000054 4 C 0.000194 0.000698 -0.096485 0.000784 5 H -0.000001 -0.000004 -0.000408 0.000058 6 H -0.000005 -0.000002 -0.001901 0.000446 7 C -0.000831 -0.001652 -0.205281 0.000609 8 H 0.000113 0.000508 0.000555 0.000037 9 C 0.002429 0.001682 0.483774 -0.038093 10 H 0.000008 0.001416 -0.052059 0.001842 11 H -0.000044 0.000013 -0.046274 -0.001359 12 C 0.395013 0.398416 0.480270 -0.038788 13 H 0.453238 -0.019777 -0.045673 -0.001300 14 H -0.019777 0.461341 -0.051682 0.001850 15 C -0.045673 -0.051682 5.462921 0.405999 16 H -0.001300 0.001850 0.405999 0.448067 Mulliken charges: 1 1 C -0.415491 2 H 0.221064 3 H 0.234604 4 C -0.440067 5 H 0.226438 6 H 0.209015 7 C -0.256069 8 H 0.219276 9 C -0.413895 10 H 0.215639 11 H 0.229588 12 C -0.441741 13 H 0.231879 14 H 0.214866 15 C -0.253549 16 H 0.218443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040177 4 C -0.004613 7 C -0.036793 9 C 0.031332 12 C 0.005004 15 C -0.035107 APT charges: 1 1 C -0.849005 2 H 0.398232 3 H 0.500816 4 C -0.883238 5 H 0.481698 6 H 0.382787 7 C -0.463294 8 H 0.429799 9 C -0.861542 10 H 0.393159 11 H 0.505473 12 C -0.866282 13 H 0.476226 14 H 0.389971 15 C -0.463427 16 H 0.428627 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050044 4 C -0.018753 7 C -0.033495 9 C 0.037090 12 C -0.000085 15 C -0.034801 Electronic spatial extent (au): = 552.0481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1888 Y= -0.0834 Z= 0.0063 Tot= 0.2064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0427 YY= -47.2495 ZZ= -35.6333 XY= 3.7438 XZ= -0.4760 YZ= 0.8286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5991 YY= -7.6076 ZZ= 4.0085 XY= 3.7438 XZ= -0.4760 YZ= 0.8286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5572 YYY= -0.1133 ZZZ= -0.0005 XYY= -0.0827 XXY= -0.2247 XXZ= 0.1299 XZZ= -0.0066 YZZ= -0.0043 YYZ= -0.0722 XYZ= -0.1059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.5975 YYYY= -360.4730 ZZZZ= -92.0731 XXXY= 16.6340 XXXZ= 0.9174 YYYX= 14.4072 YYYZ= 2.4363 ZZZX= -1.1650 ZZZY= 2.1180 XXYY= -115.6127 XXZZ= -70.9453 YYZZ= -68.1363 XXYZ= -0.1310 YYXZ= -2.1144 ZZXY= 1.7585 N-N= 2.343932424065D+02 E-N=-1.007018849991D+03 KE= 2.313270110595D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.528 5.740 64.071 -3.450 7.581 50.975 Calling FoFJK, ICntrl= 100147 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 -0.023324697 -0.032397560 -0.018282788 2 1 0.000598212 -0.001207251 0.003028608 3 1 -0.000932382 0.000121514 0.014253406 4 6 0.021368931 -0.025774352 -0.013381398 5 1 0.001571401 -0.000062006 0.014055639 6 1 -0.000688122 -0.001661350 0.005363386 7 6 -0.005546721 0.007111043 0.119717010 8 1 -0.000038587 0.001196247 -0.000600681 9 6 0.028590796 0.027050698 0.021059158 10 1 -0.000239991 0.001218183 -0.004820912 11 1 0.001050533 -0.000095798 -0.010434262 12 6 -0.017220503 0.031597824 0.010316080 13 1 -0.001495923 0.000090276 -0.018297200 14 1 0.001267010 0.001716777 -0.003457835 15 6 -0.004896611 -0.007825491 -0.119535336 16 1 -0.000063346 -0.001078752 0.001017125 ------------------------------------------------------------------- Cartesian Forces: Max 0.119717010 RMS 0.027518458 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032402074 RMS 0.011812196 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07479 -0.00852 0.00989 0.01152 0.01335 Eigenvalues --- 0.01371 0.01643 0.01856 0.02094 0.02512 Eigenvalues --- 0.02835 0.02963 0.03278 0.03503 0.04305 Eigenvalues --- 0.06013 0.06869 0.07113 0.07488 0.07594 Eigenvalues --- 0.07950 0.09541 0.10817 0.13747 0.14174 Eigenvalues --- 0.14615 0.15151 0.18522 0.32791 0.34334 Eigenvalues --- 0.37665 0.38494 0.39085 0.39190 0.39731 Eigenvalues --- 0.39813 0.39931 0.39982 0.40392 0.43242 Eigenvalues --- 0.46963 0.53480 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D40 1 -0.43691 0.42777 0.26457 0.24987 0.24622 D41 D37 D4 D3 R18 1 0.21398 -0.18783 0.16850 0.15381 -0.15209 RFO step: Lambda0=9.878162514D-05 Lambda=-7.07735189D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.05623348 RMS(Int)= 0.00339575 Iteration 2 RMS(Cart)= 0.00266687 RMS(Int)= 0.00203391 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00203390 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00203390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02949 -0.00121 0.00000 -0.00286 -0.00286 2.02662 R2 2.02633 -0.00691 0.00000 -0.00247 -0.00336 2.02296 R3 2.62381 -0.01935 0.00000 -0.00477 -0.00469 2.61912 R4 4.12885 0.02562 0.00000 -0.07381 -0.06966 4.05919 R5 4.27141 0.01941 0.00000 0.05267 0.05158 4.32299 R6 4.11445 0.01694 0.00000 0.07814 0.07622 4.19067 R7 2.02634 -0.01228 0.00000 -0.00916 -0.00799 2.01834 R8 2.02946 -0.00157 0.00000 -0.00166 -0.00166 2.02780 R9 2.62392 -0.02680 0.00000 -0.01054 -0.01057 2.61335 R10 4.18565 0.03240 0.00000 -0.08941 -0.08681 4.09884 R11 4.41407 0.02684 0.00000 0.08243 0.07883 4.49290 R12 2.03253 -0.00120 0.00000 -0.00194 -0.00194 2.03059 R13 2.02949 -0.00120 0.00000 -0.00307 -0.00307 2.02642 R14 2.02633 -0.00095 0.00000 0.00098 0.00098 2.02730 R15 2.62381 -0.02386 0.00000 -0.00188 -0.00195 2.62186 R16 2.02634 -0.01029 0.00000 -0.00834 -0.00793 2.01841 R17 2.02946 -0.00164 0.00000 -0.00142 -0.00142 2.02804 R18 2.62392 -0.01998 0.00000 -0.01377 -0.01373 2.61019 R19 2.03253 -0.00108 0.00000 -0.00183 -0.00183 2.03069 A1 2.05001 -0.00019 0.00000 -0.00540 -0.00529 2.04472 A2 2.11399 0.00152 0.00000 0.00484 0.00378 2.11776 A3 1.79895 -0.01172 0.00000 -0.05528 -0.05696 1.74199 A4 1.54728 -0.00587 0.00000 -0.02701 -0.02692 1.52036 A5 2.11919 -0.00133 0.00000 0.00055 -0.00182 2.11738 A6 1.50557 0.00057 0.00000 0.04053 0.04011 1.54569 A7 1.41566 0.01708 0.00000 0.08399 0.08871 1.50437 A8 1.90172 0.01194 0.00000 0.08070 0.08306 1.98478 A9 2.04987 -0.00382 0.00000 -0.02457 -0.02552 2.02435 A10 2.11925 0.00115 0.00000 0.02476 0.02133 2.14057 A11 2.11407 0.00267 0.00000 -0.00017 -0.00171 2.11235 A12 1.72412 -0.01028 0.00000 -0.04097 -0.04318 1.68094 A13 1.54551 0.00848 0.00000 0.05430 0.05897 1.60448 A14 2.16946 -0.00455 0.00000 -0.04914 -0.05356 2.11590 A15 2.05691 0.00223 0.00000 0.02095 0.02158 2.07849 A16 2.05681 0.00232 0.00000 0.02818 0.02889 2.08570 A17 1.73571 -0.00955 0.00000 -0.04207 -0.04365 1.69206 A18 1.54737 0.00609 0.00000 0.05170 0.05124 1.59861 A19 1.43498 0.01410 0.00000 0.08350 0.08745 1.52243 A20 1.44795 -0.00406 0.00000 -0.01543 -0.01488 1.43307 A21 1.35118 0.00674 0.00000 0.02846 0.02738 1.37857 A22 1.90488 0.00844 0.00000 0.08116 0.08271 1.98759 A23 2.05001 -0.00015 0.00000 -0.00109 -0.00155 2.04845 A24 2.11399 0.00324 0.00000 0.00805 0.00604 2.12003 A25 2.11919 -0.00309 0.00000 -0.00694 -0.01005 2.10915 A26 1.79630 -0.01037 0.00000 -0.05078 -0.05160 1.74470 A27 1.52365 0.00958 0.00000 0.04703 0.05064 1.57429 A28 2.04987 -0.00626 0.00000 -0.02748 -0.02719 2.02269 A29 2.11925 0.00520 0.00000 0.02724 0.02576 2.14501 A30 2.11407 0.00106 0.00000 0.00022 -0.00065 2.11342 A31 1.51248 0.00549 0.00000 -0.03104 -0.02920 1.48328 A32 2.16946 -0.00342 0.00000 -0.04444 -0.04893 2.12053 A33 2.05691 0.00165 0.00000 0.01753 0.01832 2.07523 A34 2.05681 0.00178 0.00000 0.02691 0.02768 2.08449 D1 0.00017 0.01985 0.00000 0.12292 0.12273 0.12290 D2 -3.14149 0.00004 0.00000 0.03641 0.03794 -3.10355 D3 -3.14157 0.01154 0.00000 0.03568 0.03280 -3.10877 D4 -0.00005 -0.00828 0.00000 -0.05082 -0.05199 -0.05204 D5 -1.74449 0.02364 0.00000 0.13863 0.13653 -1.60796 D6 1.39703 0.00383 0.00000 0.05212 0.05174 1.44877 D7 -1.74997 0.01845 0.00000 0.10005 0.09757 -1.65240 D8 1.39155 -0.00136 0.00000 0.01354 0.01278 1.40433 D9 3.08354 -0.00015 0.00000 0.04194 0.04217 3.12571 D10 -1.08185 0.00236 0.00000 0.04916 0.04778 -1.03407 D11 1.03566 0.00046 0.00000 0.04084 0.04244 1.07810 D12 -3.12972 0.00297 0.00000 0.04806 0.04804 -3.08168 D13 -1.10438 0.00499 0.00000 0.06441 0.06160 -1.04277 D14 1.01342 0.00751 0.00000 0.07163 0.06721 1.08063 D15 0.99340 -0.00421 0.00000 -0.08536 -0.08586 0.90754 D16 3.14147 -0.01929 0.00000 -0.01206 -0.00852 3.13295 D17 -0.00005 0.00052 0.00000 0.07444 0.07662 0.07657 D18 0.00015 -0.01908 0.00000 -0.12993 -0.13012 -0.12998 D19 -3.14138 0.00073 0.00000 -0.04343 -0.04499 3.09682 D20 1.73487 -0.02576 0.00000 -0.14490 -0.14488 1.58999 D21 -1.40665 -0.00595 0.00000 -0.05839 -0.05974 -1.46640 D22 -2.96775 0.00002 0.00000 -0.04212 -0.04241 -3.01016 D23 -0.91485 0.00036 0.00000 -0.03671 -0.03900 -0.95385 D24 1.21397 -0.00544 0.00000 -0.06227 -0.05931 1.15466 D25 1.19857 -0.00343 0.00000 -0.04830 -0.04628 1.15229 D26 -3.03171 -0.00310 0.00000 -0.04289 -0.04287 -3.07458 D27 -0.90289 -0.00890 0.00000 -0.06845 -0.06318 -0.96607 D28 1.68224 -0.02255 0.00000 -0.12803 -0.12591 1.55633 D29 -1.45942 -0.00322 0.00000 -0.04358 -0.04319 -1.50261 D30 1.62904 -0.01798 0.00000 -0.09285 -0.09023 1.53881 D31 -1.51262 0.00135 0.00000 -0.00840 -0.00751 -1.52013 D32 0.00017 -0.01950 0.00000 -0.12768 -0.12724 -0.12707 D33 -3.14149 -0.00017 0.00000 -0.04323 -0.04452 3.09718 D34 -3.14157 -0.00578 0.00000 -0.01248 -0.01097 3.13064 D35 -0.00005 0.01355 0.00000 0.07197 0.07175 0.07170 D36 -1.31142 0.00585 0.00000 0.00062 0.00187 -1.30955 D37 1.83043 0.00474 0.00000 0.06635 0.07021 1.90064 D38 -1.80582 0.02631 0.00000 0.14728 0.14628 -1.65954 D39 1.33584 0.00698 0.00000 0.06284 0.06313 1.39897 D40 3.14147 0.02125 0.00000 0.04831 0.04491 -3.09680 D41 -0.00005 0.00193 0.00000 -0.03613 -0.03824 -0.03829 D42 0.00015 0.02010 0.00000 0.11646 0.11671 0.11686 D43 -3.14138 0.00077 0.00000 0.03201 0.03356 -3.10781 Item Value Threshold Converged? Maximum Force 0.032402 0.000450 NO RMS Force 0.011812 0.000300 NO Maximum Displacement 0.235390 0.001800 NO RMS Displacement 0.057407 0.001200 NO Predicted change in Energy=-4.045256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367336 0.454791 1.954636 2 1 0 1.341732 1.526683 1.931659 3 1 0 2.331248 -0.010813 1.962951 4 6 0 -1.039804 0.307334 2.025464 5 1 0 -1.949212 -0.246675 2.107966 6 1 0 -1.139683 1.375650 2.011493 7 6 0 0.205713 -0.291597 2.074966 8 1 0 0.276138 -1.362425 2.129816 9 6 0 -1.170095 0.027589 -0.121484 10 1 0 -1.210596 -1.043926 -0.110456 11 1 0 -2.102801 0.555950 -0.163864 12 6 0 1.245342 0.040658 -0.149563 13 1 0 2.186923 0.544015 -0.179271 14 1 0 1.287531 -1.031535 -0.130549 15 6 0 0.036603 0.705850 -0.215325 16 1 0 0.026583 1.779273 -0.264536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072444 0.000000 3 H 1.070506 1.828665 0.000000 4 C 2.412692 2.677186 3.386609 0.000000 5 H 3.393384 3.742484 4.289405 1.068061 0.000000 6 H 2.671396 2.487288 3.737914 1.073066 1.815649 7 C 1.385980 2.148771 2.146924 1.382926 2.155646 8 H 2.126893 3.085725 2.465395 2.128541 2.489489 9 C 3.306256 3.573787 4.075015 2.169014 2.377539 10 H 3.627188 4.158442 4.232139 2.533225 2.470335 11 H 4.066955 4.147089 4.950288 2.446411 2.414333 12 C 2.148032 2.559110 2.375827 3.166031 3.922266 13 H 2.287628 2.477097 2.217606 3.915181 4.792103 14 H 2.561938 3.286353 2.552246 3.443464 4.012910 15 C 2.557852 2.643230 3.244054 2.517658 3.201319 16 H 2.911459 2.572293 3.671183 2.923677 3.692830 6 7 8 9 10 6 H 0.000000 7 C 2.143323 0.000000 8 H 3.084737 1.074542 0.000000 9 C 2.523447 2.611345 3.015307 0.000000 10 H 3.219013 2.710720 2.707515 1.072337 0.000000 11 H 2.516283 3.325648 3.821058 1.072802 1.832618 12 C 3.484352 2.477852 2.846676 2.415635 2.685048 13 H 4.069075 3.115289 3.552110 3.396999 3.750924 14 H 4.034135 2.565566 2.498329 2.676144 2.498238 15 C 2.605954 2.503783 3.136052 1.387430 2.151330 16 H 2.589092 3.129515 3.957962 2.126240 3.086229 11 12 13 14 15 11 H 0.000000 12 C 3.387594 0.000000 13 H 4.289769 1.068094 0.000000 14 H 3.743737 1.073191 1.814838 0.000000 15 C 2.145267 1.381251 2.156703 2.142548 0.000000 16 H 2.457831 2.126352 2.490021 3.083599 1.074597 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 -1.557076 0.451062 0.273626 2 1 0 -1.529431 0.361770 1.341988 3 1 0 -2.449634 0.127184 -0.220769 4 6 0 0.642873 1.439465 0.207530 5 1 0 1.455023 1.900472 -0.310773 6 1 0 0.735801 1.386892 1.275271 7 6 0 -0.525197 1.056526 -0.426074 8 1 0 -0.606421 1.158156 -1.492710 9 6 0 1.581144 -0.471487 -0.207836 10 1 0 1.619179 -0.368189 -1.274509 11 1 0 2.457517 -0.195417 0.345932 12 6 0 -0.642138 -1.413842 -0.273239 13 1 0 -1.503897 -1.834663 0.196982 14 1 0 -0.683613 -1.334469 -1.342686 15 6 0 0.497805 -1.064652 0.424221 16 1 0 0.521009 -1.184165 1.491900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5541661 4.2088410 2.6144098 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 234.1177836271 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= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999095 -0.030304 -0.010384 -0.027992 Ang= -4.88 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=4724730. 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) = -231.565635084 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0010 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 -0.015413980 -0.033098739 -0.020752275 2 1 0.000342547 -0.000674763 0.004301108 3 1 0.001389368 0.000391712 0.012943603 4 6 0.009553429 -0.021630686 -0.019741409 5 1 -0.000927532 -0.002920902 0.012245827 6 1 0.000658044 -0.000766006 0.006292467 7 6 -0.001989224 0.014715584 0.082352100 8 1 -0.000144199 0.000896578 0.000232552 9 6 0.017955826 0.028502602 0.023841395 10 1 -0.000038365 0.000664129 -0.005933121 11 1 -0.000054694 -0.001544926 -0.008703041 12 6 -0.007744955 0.026648801 0.018399135 13 1 0.001164109 0.003061360 -0.017613329 14 1 -0.000313257 0.000892653 -0.004411272 15 6 -0.004719963 -0.014338348 -0.083470571 16 1 0.000282846 -0.000799048 0.000016831 ------------------------------------------------------------------- Cartesian Forces: Max 0.083470571 RMS 0.020699973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019068482 RMS 0.007932816 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 --- -0.07471 0.00076 0.00979 0.01149 0.01334 Eigenvalues --- 0.01370 0.01642 0.01863 0.02084 0.02509 Eigenvalues --- 0.02833 0.02962 0.03308 0.03497 0.04335 Eigenvalues --- 0.06007 0.06849 0.07098 0.07454 0.07572 Eigenvalues --- 0.08003 0.09526 0.10742 0.13961 0.14040 Eigenvalues --- 0.14554 0.15080 0.18305 0.32728 0.34295 Eigenvalues --- 0.37633 0.38474 0.39087 0.39182 0.39730 Eigenvalues --- 0.39811 0.39931 0.39980 0.40392 0.43205 Eigenvalues --- 0.46986 0.53511 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D40 1 0.43473 -0.42662 -0.26690 -0.25127 -0.25009 D41 D37 D4 D3 R18 1 -0.21649 0.18920 -0.16976 -0.15653 0.15103 RFO step: Lambda0=2.778511671D-05 Lambda=-4.79357690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.05108192 RMS(Int)= 0.00258630 Iteration 2 RMS(Cart)= 0.00194024 RMS(Int)= 0.00173230 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00173230 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 -0.00077 0.00000 -0.00180 -0.00180 2.02482 R2 2.02296 -0.00321 0.00000 -0.00076 -0.00128 2.02168 R3 2.61912 -0.01069 0.00000 -0.00596 -0.00599 2.61313 R4 4.05919 0.01407 0.00000 -0.05151 -0.04818 4.01101 R5 4.32299 0.01328 0.00000 0.07278 0.07207 4.39506 R6 4.19067 0.01307 0.00000 0.11592 0.11418 4.30484 R7 2.01834 -0.00599 0.00000 -0.00229 -0.00126 2.01708 R8 2.02780 -0.00091 0.00000 -0.00116 -0.00116 2.02664 R9 2.61335 -0.01319 0.00000 -0.00432 -0.00441 2.60894 R10 4.09884 0.01774 0.00000 -0.06327 -0.06155 4.03729 R11 4.49290 0.01862 0.00000 0.10232 0.09977 4.59267 R12 2.03059 -0.00089 0.00000 -0.00125 -0.00125 2.02934 R13 2.02642 -0.00072 0.00000 -0.00196 -0.00196 2.02446 R14 2.02730 -0.00037 0.00000 0.00102 0.00102 2.02832 R15 2.62186 -0.01297 0.00000 -0.00247 -0.00243 2.61943 R16 2.01841 -0.00490 0.00000 -0.00348 -0.00297 2.01544 R17 2.02804 -0.00098 0.00000 -0.00104 -0.00104 2.02699 R18 2.61019 -0.00977 0.00000 -0.00792 -0.00784 2.60235 R19 2.03069 -0.00080 0.00000 -0.00125 -0.00125 2.02944 A1 2.04472 -0.00054 0.00000 -0.00774 -0.00801 2.03671 A2 2.11776 -0.00016 0.00000 -0.00340 -0.00515 2.11261 A3 1.74199 -0.00784 0.00000 -0.04257 -0.04332 1.69866 A4 1.52036 -0.00408 0.00000 -0.02161 -0.02123 1.49913 A5 2.11738 0.00005 0.00000 0.00321 0.00020 2.11758 A6 1.54569 0.00150 0.00000 0.04070 0.04024 1.58592 A7 1.50437 0.01327 0.00000 0.09009 0.09281 1.59718 A8 1.98478 0.01020 0.00000 0.08213 0.08359 2.06837 A9 2.02435 -0.00227 0.00000 -0.01751 -0.01931 2.00504 A10 2.14057 0.00104 0.00000 0.01007 0.00592 2.14650 A11 2.11235 0.00080 0.00000 -0.00597 -0.00797 2.10438 A12 1.68094 -0.00666 0.00000 -0.02823 -0.02941 1.65154 A13 1.60448 0.00708 0.00000 0.05493 0.05763 1.66211 A14 2.11590 -0.00343 0.00000 -0.03396 -0.03830 2.07761 A15 2.07849 0.00116 0.00000 0.01210 0.01259 2.09108 A16 2.08570 0.00125 0.00000 0.01558 0.01622 2.10192 A17 1.69206 -0.00617 0.00000 -0.02939 -0.03020 1.66185 A18 1.59861 0.00499 0.00000 0.05066 0.05020 1.64881 A19 1.52243 0.01139 0.00000 0.08839 0.09087 1.61330 A20 1.43307 -0.00264 0.00000 -0.00709 -0.00631 1.42677 A21 1.37857 0.00482 0.00000 0.03572 0.03477 1.41334 A22 1.98759 0.00797 0.00000 0.07901 0.07990 2.06749 A23 2.04845 -0.00043 0.00000 -0.00431 -0.00537 2.04309 A24 2.12003 0.00088 0.00000 -0.00131 -0.00400 2.11603 A25 2.10915 -0.00163 0.00000 -0.00700 -0.01061 2.09853 A26 1.74470 -0.00708 0.00000 -0.04310 -0.04338 1.70132 A27 1.57429 0.00761 0.00000 0.05191 0.05407 1.62836 A28 2.02269 -0.00375 0.00000 -0.01795 -0.01787 2.00482 A29 2.14501 0.00386 0.00000 0.01852 0.01615 2.16116 A30 2.11342 -0.00026 0.00000 -0.00565 -0.00672 2.10670 A31 1.48328 0.00215 0.00000 -0.03957 -0.03804 1.44524 A32 2.12053 -0.00292 0.00000 -0.03300 -0.03724 2.08329 A33 2.07523 0.00096 0.00000 0.01057 0.01114 2.08637 A34 2.08449 0.00099 0.00000 0.01633 0.01685 2.10134 D1 0.12290 0.01559 0.00000 0.12771 0.12718 0.25008 D2 -3.10355 0.00169 0.00000 0.04237 0.04306 -3.06049 D3 -3.10877 0.00683 0.00000 0.02021 0.01795 -3.09082 D4 -0.05204 -0.00707 0.00000 -0.06513 -0.06617 -0.11821 D5 -1.60796 0.01673 0.00000 0.12307 0.12172 -1.48624 D6 1.44877 0.00284 0.00000 0.03774 0.03760 1.48637 D7 -1.65240 0.01372 0.00000 0.09929 0.09773 -1.55467 D8 1.40433 -0.00018 0.00000 0.01396 0.01362 1.41795 D9 3.12571 0.00097 0.00000 0.02747 0.02764 -3.12984 D10 -1.03407 0.00149 0.00000 0.02767 0.02589 -1.00818 D11 1.07810 0.00172 0.00000 0.03054 0.03215 1.11025 D12 -3.08168 0.00224 0.00000 0.03075 0.03041 -3.05128 D13 -1.04277 0.00274 0.00000 0.03745 0.03470 -1.00808 D14 1.08063 0.00327 0.00000 0.03765 0.03295 1.11358 D15 0.90754 -0.00462 0.00000 -0.06910 -0.06967 0.83787 D16 3.13295 -0.01083 0.00000 0.00347 0.00565 3.13860 D17 0.07657 0.00313 0.00000 0.08933 0.09050 0.16706 D18 -0.12998 -0.01539 0.00000 -0.13483 -0.13463 -0.26460 D19 3.09682 -0.00143 0.00000 -0.04896 -0.04978 3.04704 D20 1.58999 -0.01875 0.00000 -0.13501 -0.13509 1.45490 D21 -1.46640 -0.00480 0.00000 -0.04915 -0.05024 -1.51664 D22 -3.01016 -0.00101 0.00000 -0.02979 -0.03004 -3.04021 D23 -0.95385 -0.00128 0.00000 -0.02924 -0.03153 -0.98538 D24 1.15466 -0.00308 0.00000 -0.03796 -0.03534 1.11932 D25 1.15229 -0.00217 0.00000 -0.02898 -0.02676 1.12553 D26 -3.07458 -0.00244 0.00000 -0.02843 -0.02825 -3.10283 D27 -0.96607 -0.00423 0.00000 -0.03714 -0.03206 -0.99813 D28 1.55633 -0.01582 0.00000 -0.11497 -0.11362 1.44271 D29 -1.50261 -0.00227 0.00000 -0.02992 -0.02986 -1.53248 D30 1.53881 -0.01325 0.00000 -0.09224 -0.09047 1.44834 D31 -1.52013 0.00030 0.00000 -0.00719 -0.00672 -1.52685 D32 -0.12707 -0.01556 0.00000 -0.13444 -0.13365 -0.26072 D33 3.09718 -0.00200 0.00000 -0.04939 -0.04990 3.04728 D34 3.13064 -0.00313 0.00000 -0.00282 -0.00181 3.12884 D35 0.07170 0.01043 0.00000 0.08223 0.08195 0.15365 D36 -1.30955 0.00342 0.00000 -0.00488 -0.00407 -1.31362 D37 1.90064 0.00580 0.00000 0.07930 0.08209 1.98273 D38 -1.65954 0.01907 0.00000 0.13966 0.13892 -1.52061 D39 1.39897 0.00544 0.00000 0.05389 0.05414 1.45312 D40 -3.09680 0.01279 0.00000 0.03147 0.02895 -3.06785 D41 -0.03829 -0.00084 0.00000 -0.05430 -0.05583 -0.09413 D42 0.11686 0.01541 0.00000 0.12031 0.12025 0.23711 D43 -3.10781 0.00178 0.00000 0.03453 0.03547 -3.07234 Item Value Threshold Converged? Maximum Force 0.019068 0.000450 NO RMS Force 0.007933 0.000300 NO Maximum Displacement 0.224517 0.001800 NO RMS Displacement 0.051725 0.001200 NO Predicted change in Energy=-2.911691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339202 0.416109 1.937189 2 1 0 1.297789 1.486368 1.906844 3 1 0 2.312413 -0.026213 1.978910 4 6 0 -1.036262 0.269863 2.022610 5 1 0 -1.956587 -0.250901 2.168000 6 1 0 -1.120160 1.338930 2.008167 7 6 0 0.198001 -0.336016 2.147264 8 1 0 0.272655 -1.402493 2.248625 9 6 0 -1.142758 0.059961 -0.100829 10 1 0 -1.167505 -1.011014 -0.091734 11 1 0 -2.083456 0.569394 -0.188168 12 6 0 1.241821 0.082000 -0.156622 13 1 0 2.195678 0.554789 -0.220683 14 1 0 1.270654 -0.989880 -0.128441 15 6 0 0.044770 0.750025 -0.287860 16 1 0 0.026705 1.819901 -0.379366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071489 0.000000 3 H 1.069826 1.822787 0.000000 4 C 2.381494 2.634593 3.362023 0.000000 5 H 3.370519 3.698279 4.279088 1.067394 0.000000 6 H 2.627755 2.424558 3.694188 1.072452 1.803530 7 C 1.382810 2.142059 2.143609 1.380592 2.156368 8 H 2.131157 3.084353 2.475380 2.135678 2.510415 9 C 3.231174 3.467227 4.033726 2.136444 2.430337 10 H 3.526582 4.038428 4.167400 2.475544 2.511338 11 H 4.031777 4.082001 4.937067 2.464523 2.498100 12 C 2.122535 2.496653 2.391312 3.158165 3.967934 13 H 2.325768 2.490064 2.278025 3.944488 4.857596 14 H 2.499667 3.205453 2.540639 3.396445 4.029245 15 C 2.595746 2.632297 3.298939 2.595661 3.322428 16 H 3.009935 2.636979 3.767501 3.049919 3.835458 6 7 8 9 10 6 H 0.000000 7 C 2.135964 0.000000 8 H 3.084341 1.073881 0.000000 9 C 2.466605 2.647330 3.108392 0.000000 10 H 3.151834 2.708014 2.775715 1.071299 0.000000 11 H 2.518732 3.388075 3.921423 1.073342 1.829195 12 C 3.441677 2.563628 2.988012 2.385334 2.646458 13 H 4.071539 3.223572 3.691403 3.377037 3.712056 14 H 3.962884 2.599415 2.610880 2.632012 2.438527 15 C 2.641138 2.670729 3.334520 1.386143 2.146935 16 H 2.692015 3.325836 4.165412 2.131342 3.085928 11 12 13 14 15 11 H 0.000000 12 C 3.360954 0.000000 13 H 4.279282 1.066525 0.000000 14 H 3.699319 1.072638 1.802826 0.000000 15 C 2.138202 1.377103 2.160795 2.134356 0.000000 16 H 2.460305 2.132235 2.515976 3.083058 1.073935 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 -1.574831 -0.111073 0.298098 2 1 0 -1.456233 -0.227508 1.356619 3 1 0 -2.351677 -0.683123 -0.164285 4 6 0 0.118656 1.562139 0.235026 5 1 0 0.670346 2.345561 -0.235312 6 1 0 0.258022 1.485996 1.295654 7 6 0 -0.917380 0.894322 -0.386813 8 1 0 -1.107855 1.040051 -1.433571 9 6 0 1.604230 0.101819 -0.239244 10 1 0 1.548809 0.247161 -1.299190 11 1 0 2.391733 0.610981 0.282919 12 6 0 -0.123672 -1.541645 -0.295834 13 1 0 -0.757619 -2.282516 0.136250 14 1 0 -0.231606 -1.418169 -1.355861 15 6 0 0.893127 -0.910706 0.385671 16 1 0 1.035303 -1.087574 1.435357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695287 4.1323415 2.5790909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4549564206 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= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984647 -0.020230 -0.013909 -0.172823 Ang= -20.11 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=4724701. 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) = -231.593250981 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0012 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 -0.006664546 -0.027227352 -0.018186694 2 1 0.000523647 -0.000168846 0.004906268 3 1 0.002541148 0.000438259 0.010688126 4 6 -0.000034172 -0.014405323 -0.019963068 5 1 -0.001733060 -0.004027500 0.008642208 6 1 0.001282563 -0.000086850 0.006256089 7 6 0.000450993 0.017612588 0.047768065 8 1 -0.000341722 0.000616948 0.000430104 9 6 0.007225820 0.023976567 0.021245183 10 1 -0.000276577 0.000141946 -0.006339589 11 1 -0.000886397 -0.002442856 -0.005975352 12 6 -0.000093889 0.018503168 0.020808225 13 1 0.002227052 0.004550860 -0.015447995 14 1 -0.000971932 0.000311982 -0.004940864 15 6 -0.003833725 -0.017240139 -0.049632797 16 1 0.000584795 -0.000553452 -0.000257908 ------------------------------------------------------------------- Cartesian Forces: Max 0.049632797 RMS 0.014140473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011139770 RMS 0.004516049 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 --- -0.07443 0.00901 0.01113 0.01331 0.01363 Eigenvalues --- 0.01506 0.01652 0.02021 0.02035 0.02498 Eigenvalues --- 0.02823 0.02962 0.03387 0.03495 0.04406 Eigenvalues --- 0.05980 0.06781 0.07050 0.07339 0.07510 Eigenvalues --- 0.08089 0.09421 0.10520 0.13605 0.14151 Eigenvalues --- 0.14352 0.14818 0.17796 0.32544 0.34191 Eigenvalues --- 0.37544 0.38363 0.39089 0.39162 0.39727 Eigenvalues --- 0.39806 0.39928 0.39975 0.40392 0.43107 Eigenvalues --- 0.46993 0.53555 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D40 D17 1 0.43385 -0.42761 -0.26718 -0.25284 -0.25055 D41 D37 D4 D3 R18 1 -0.21784 0.18997 -0.17005 -0.15837 0.15077 RFO step: Lambda0=3.832979533D-06 Lambda=-2.62790572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.03854489 RMS(Int)= 0.00176988 Iteration 2 RMS(Cart)= 0.00135971 RMS(Int)= 0.00140159 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00140159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02482 -0.00033 0.00000 0.00050 0.00050 2.02532 R2 2.02168 -0.00031 0.00000 0.00264 0.00283 2.02451 R3 2.61313 -0.00400 0.00000 -0.00554 -0.00569 2.60745 R4 4.01101 0.00580 0.00000 -0.05444 -0.05341 3.95760 R5 4.39506 0.00787 0.00000 0.08470 0.08485 4.47991 R6 4.30484 0.00932 0.00000 0.16920 0.16800 4.47284 R7 2.01708 -0.00118 0.00000 0.00413 0.00454 2.02162 R8 2.02664 -0.00027 0.00000 -0.00002 -0.00002 2.02662 R9 2.60894 -0.00266 0.00000 0.00721 0.00718 2.61612 R10 4.03729 0.00718 0.00000 -0.06960 -0.06956 3.96774 R11 4.59267 0.01048 0.00000 0.07872 0.07833 4.67100 R12 2.02934 -0.00060 0.00000 0.00036 0.00036 2.02970 R13 2.02446 -0.00019 0.00000 0.00066 0.00066 2.02513 R14 2.02832 0.00010 0.00000 0.00094 0.00094 2.02926 R15 2.61943 -0.00452 0.00000 0.00130 0.00144 2.62087 R16 2.01544 -0.00073 0.00000 0.00181 0.00236 2.01780 R17 2.02699 -0.00047 0.00000 -0.00049 -0.00049 2.02650 R18 2.60235 -0.00192 0.00000 0.00267 0.00269 2.60503 R19 2.02944 -0.00054 0.00000 0.00011 0.00011 2.02955 A1 2.03671 -0.00093 0.00000 -0.01232 -0.01349 2.02322 A2 2.11261 -0.00201 0.00000 -0.02018 -0.02239 2.09022 A3 1.69866 -0.00322 0.00000 -0.01033 -0.01003 1.68864 A4 1.49913 -0.00177 0.00000 -0.00698 -0.00563 1.49351 A5 2.11758 0.00173 0.00000 0.01098 0.00717 2.12475 A6 1.58592 0.00166 0.00000 0.04744 0.04688 1.63280 A7 1.59718 0.00773 0.00000 0.07367 0.07386 1.67104 A8 2.06837 0.00661 0.00000 0.06679 0.06593 2.13430 A9 2.00504 -0.00015 0.00000 0.00099 -0.00274 2.00231 A10 2.14650 0.00005 0.00000 -0.01519 -0.01919 2.12730 A11 2.10438 -0.00111 0.00000 -0.01889 -0.02161 2.08277 A12 1.65154 -0.00223 0.00000 0.00746 0.00770 1.65924 A13 1.66211 0.00426 0.00000 0.04576 0.04589 1.70800 A14 2.07761 -0.00013 0.00000 -0.00247 -0.00600 2.07161 A15 2.09108 -0.00034 0.00000 -0.00175 -0.00140 2.08968 A16 2.10192 -0.00075 0.00000 -0.00709 -0.00652 2.09540 A17 1.66185 -0.00211 0.00000 0.00336 0.00364 1.66550 A18 1.64881 0.00320 0.00000 0.04758 0.04703 1.69584 A19 1.61330 0.00693 0.00000 0.07654 0.07701 1.69031 A20 1.42677 -0.00078 0.00000 0.01077 0.01212 1.43889 A21 1.41334 0.00297 0.00000 0.04382 0.04319 1.45653 A22 2.06749 0.00547 0.00000 0.06747 0.06670 2.13419 A23 2.04309 -0.00093 0.00000 -0.01171 -0.01398 2.02911 A24 2.11603 -0.00154 0.00000 -0.02096 -0.02401 2.09202 A25 2.09853 0.00051 0.00000 0.00169 -0.00241 2.09613 A26 1.70132 -0.00316 0.00000 -0.01726 -0.01724 1.68407 A27 1.62836 0.00484 0.00000 0.05170 0.05206 1.68042 A28 2.00482 -0.00090 0.00000 0.00319 0.00160 2.00642 A29 2.16116 0.00199 0.00000 -0.00203 -0.00573 2.15542 A30 2.10670 -0.00164 0.00000 -0.01799 -0.01968 2.08702 A31 1.44524 -0.00005 0.00000 -0.06020 -0.05962 1.38562 A32 2.08329 -0.00020 0.00000 -0.00781 -0.01119 2.07210 A33 2.08637 -0.00016 0.00000 -0.00014 0.00009 2.08646 A34 2.10134 -0.00081 0.00000 -0.00375 -0.00347 2.09787 D1 0.25008 0.01034 0.00000 0.12961 0.12866 0.37875 D2 -3.06049 0.00215 0.00000 0.05351 0.05262 -3.00787 D3 -3.09082 0.00290 0.00000 -0.00201 -0.00275 -3.09357 D4 -0.11821 -0.00530 0.00000 -0.07811 -0.07880 -0.19700 D5 -1.48624 0.00963 0.00000 0.09902 0.09933 -1.38691 D6 1.48637 0.00144 0.00000 0.02293 0.02329 1.50966 D7 -1.55467 0.00922 0.00000 0.10329 0.10365 -1.45101 D8 1.41795 0.00103 0.00000 0.02720 0.02761 1.44555 D9 -3.12984 0.00097 0.00000 0.01003 0.01000 -3.11983 D10 -1.00818 -0.00025 0.00000 -0.00108 -0.00299 -1.01117 D11 1.11025 0.00193 0.00000 0.01613 0.01733 1.12758 D12 -3.05128 0.00071 0.00000 0.00502 0.00434 -3.04694 D13 -1.00808 -0.00013 0.00000 0.00074 -0.00080 -1.00887 D14 1.11358 -0.00135 0.00000 -0.01037 -0.01379 1.09979 D15 0.83787 -0.00306 0.00000 -0.04340 -0.04429 0.79358 D16 3.13860 -0.00483 0.00000 0.01600 0.01563 -3.12895 D17 0.16706 0.00337 0.00000 0.09204 0.09143 0.25849 D18 -0.26460 -0.01057 0.00000 -0.13980 -0.13902 -0.40363 D19 3.04704 -0.00237 0.00000 -0.06376 -0.06323 2.98381 D20 1.45490 -0.01079 0.00000 -0.10649 -0.10688 1.34802 D21 -1.51664 -0.00259 0.00000 -0.03045 -0.03108 -1.54772 D22 -3.04021 -0.00110 0.00000 -0.01840 -0.01843 -3.05864 D23 -0.98538 -0.00187 0.00000 -0.02294 -0.02463 -1.01001 D24 1.11932 -0.00024 0.00000 -0.00781 -0.00679 1.11253 D25 1.12553 -0.00026 0.00000 -0.00728 -0.00549 1.12004 D26 -3.10283 -0.00103 0.00000 -0.01182 -0.01168 -3.11451 D27 -0.99813 0.00059 0.00000 0.00331 0.00616 -0.99198 D28 1.44271 -0.00902 0.00000 -0.09641 -0.09674 1.34597 D29 -1.53248 -0.00100 0.00000 -0.01682 -0.01729 -1.54976 D30 1.44834 -0.00887 0.00000 -0.09756 -0.09775 1.35058 D31 -1.52685 -0.00084 0.00000 -0.01797 -0.01830 -1.54514 D32 -0.26072 -0.01063 0.00000 -0.14504 -0.14385 -0.40457 D33 3.04728 -0.00260 0.00000 -0.06545 -0.06439 2.98289 D34 3.12884 -0.00114 0.00000 0.00439 0.00441 3.13325 D35 0.15365 0.00688 0.00000 0.08398 0.08387 0.23752 D36 -1.31362 0.00096 0.00000 -0.02787 -0.02853 -1.34216 D37 1.98273 0.00510 0.00000 0.09680 0.09725 2.07997 D38 -1.52061 0.01114 0.00000 0.11985 0.12010 -1.40051 D39 1.45312 0.00311 0.00000 0.03990 0.04045 1.49357 D40 -3.06785 0.00584 0.00000 -0.00144 -0.00180 -3.06965 D41 -0.09413 -0.00219 0.00000 -0.08138 -0.08145 -0.17557 D42 0.23711 0.01012 0.00000 0.12829 0.12762 0.36473 D43 -3.07234 0.00209 0.00000 0.04835 0.04797 -3.02437 Item Value Threshold Converged? Maximum Force 0.011140 0.000450 NO RMS Force 0.004516 0.000300 NO Maximum Displacement 0.173758 0.001800 NO RMS Displacement 0.038412 0.001200 NO Predicted change in Energy=-1.615692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327657 0.381614 1.921356 2 1 0 1.283135 1.452388 1.910760 3 1 0 2.306414 -0.045599 2.006564 4 6 0 -1.044805 0.248482 2.012944 5 1 0 -1.958728 -0.266300 2.223204 6 1 0 -1.118906 1.318256 2.027834 7 6 0 0.190293 -0.348461 2.199291 8 1 0 0.259231 -1.412099 2.331757 9 6 0 -1.129753 0.085801 -0.078656 10 1 0 -1.144375 -0.985602 -0.096454 11 1 0 -2.075634 0.576150 -0.212817 12 6 0 1.248292 0.111329 -0.153884 13 1 0 2.200477 0.579394 -0.273895 14 1 0 1.269898 -0.960706 -0.137413 15 6 0 0.049742 0.764888 -0.345372 16 1 0 0.030020 1.831288 -0.471315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071752 0.000000 3 H 1.071325 1.816657 0.000000 4 C 2.377959 2.622811 3.364104 0.000000 5 H 3.363217 3.682552 4.276339 1.069797 0.000000 6 H 2.621890 2.408630 3.686919 1.072440 1.803965 7 C 1.379801 2.126173 2.146354 1.384390 2.150724 8 H 2.127761 3.070978 2.482746 2.135342 2.498796 9 C 3.182203 3.412824 4.021523 2.099636 2.471787 10 H 3.471567 3.983153 4.149003 2.445902 2.561518 11 H 4.021807 4.069239 4.951219 2.474669 2.580230 12 C 2.094272 2.462196 2.410764 3.157887 4.009754 13 H 2.370667 2.525143 2.366925 3.983841 4.924397 14 H 2.458392 3.165156 2.551161 3.382902 4.059401 15 C 2.630213 2.661587 3.358729 2.650729 3.419778 16 H 3.083876 2.718114 3.852864 3.135613 3.951636 6 7 8 9 10 6 H 0.000000 7 C 2.126345 0.000000 8 H 3.073511 1.074070 0.000000 9 C 2.440566 2.668360 3.159600 0.000000 10 H 3.133849 2.730884 2.836938 1.071650 0.000000 11 H 2.546874 3.436218 3.984920 1.073840 1.822047 12 C 3.438051 2.620725 3.078552 2.379372 2.632757 13 H 4.106358 3.319397 3.811023 3.372267 3.697124 14 H 3.948208 2.645860 2.705920 2.618579 2.414748 15 C 2.702603 2.781116 3.456903 1.386905 2.133563 16 H 2.798032 3.450960 4.292937 2.132131 3.074832 11 12 13 14 15 11 H 0.000000 12 C 3.356787 0.000000 13 H 4.276548 1.067775 0.000000 14 H 3.682418 1.072379 1.804581 0.000000 15 C 2.137854 1.378524 2.159902 2.123606 0.000000 16 H 2.464949 2.131480 2.513383 3.073112 1.073992 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 -1.199079 -0.991864 0.297651 2 1 0 -1.019506 -1.014380 1.354013 3 1 0 -1.558116 -1.903385 -0.135891 4 6 0 -0.790602 1.350093 0.242255 5 1 0 -0.871130 2.316781 -0.208849 6 1 0 -0.629319 1.361876 1.302433 7 6 0 -1.328323 0.219921 -0.349438 8 1 0 -1.629698 0.243915 -1.380081 9 6 0 1.221077 1.001143 -0.247492 10 1 0 1.081678 1.075405 -1.307439 11 1 0 1.629586 1.866498 0.239760 12 6 0 0.779560 -1.336405 -0.295856 13 1 0 0.757742 -2.318594 0.122443 14 1 0 0.599124 -1.290217 -1.351937 15 6 0 1.322723 -0.246346 0.349957 16 1 0 1.607500 -0.317146 1.383083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6072961 4.0535822 2.5370555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7661837828 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953081 -0.005331 -0.012150 -0.302424 Ang= -35.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724645. 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) = -231.608993787 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0013 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 -0.001498182 -0.016240442 -0.011511025 2 1 0.001412124 0.000232491 0.003010721 3 1 0.001256442 -0.000320535 0.007698376 4 6 -0.000590577 -0.008460147 -0.014563262 5 1 -0.001378733 -0.002874708 0.004082024 6 1 -0.000068922 0.000276008 0.003954541 7 6 -0.000098996 0.011556394 0.025130415 8 1 -0.000291338 0.000207603 0.000502822 9 6 0.001796012 0.014943380 0.015086133 10 1 -0.001260633 -0.000200291 -0.004194871 11 1 -0.000789779 -0.001775391 -0.003328405 12 6 -0.000276007 0.011831658 0.015124650 13 1 0.001682604 0.003714484 -0.011320198 14 1 0.000491007 -0.000092449 -0.003628045 15 6 -0.000871996 -0.012601083 -0.025675532 16 1 0.000486974 -0.000196971 -0.000368345 ------------------------------------------------------------------- Cartesian Forces: Max 0.025675532 RMS 0.008412537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006303614 RMS 0.002405269 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 --- -0.07390 0.00890 0.01098 0.01327 0.01359 Eigenvalues --- 0.01564 0.01672 0.01964 0.02447 0.02521 Eigenvalues --- 0.02809 0.02983 0.03363 0.03536 0.04364 Eigenvalues --- 0.05903 0.06679 0.06952 0.07174 0.07434 Eigenvalues --- 0.07946 0.09288 0.10297 0.13324 0.13893 Eigenvalues --- 0.14056 0.14508 0.17275 0.32324 0.34054 Eigenvalues --- 0.37416 0.38152 0.39088 0.39138 0.39723 Eigenvalues --- 0.39801 0.39922 0.39970 0.40392 0.42990 Eigenvalues --- 0.46977 0.53621 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D40 D17 1 0.43939 -0.42857 -0.26575 -0.25224 -0.24911 D41 D37 D4 D3 R18 1 -0.21499 0.18755 -0.16778 -0.15807 0.15157 RFO step: Lambda0=3.254154732D-06 Lambda=-1.24238589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.02999871 RMS(Int)= 0.00149817 Iteration 2 RMS(Cart)= 0.00117183 RMS(Int)= 0.00103349 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00103349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02532 0.00014 0.00000 0.00155 0.00155 2.02687 R2 2.02451 0.00007 0.00000 0.00307 0.00346 2.02797 R3 2.60745 0.00037 0.00000 0.00400 0.00400 2.61145 R4 3.95760 0.00201 0.00000 -0.05600 -0.05676 3.90084 R5 4.47991 0.00435 0.00000 0.08596 0.08626 4.56617 R6 4.47284 0.00630 0.00000 0.20822 0.20797 4.68081 R7 2.02162 0.00065 0.00000 0.00725 0.00728 2.02890 R8 2.02662 0.00033 0.00000 0.00150 0.00150 2.02812 R9 2.61612 0.00082 0.00000 0.01018 0.01029 2.62641 R10 3.96774 0.00161 0.00000 -0.07516 -0.07536 3.89238 R11 4.67100 0.00431 0.00000 0.01544 0.01587 4.68687 R12 2.02970 -0.00016 0.00000 0.00111 0.00111 2.03081 R13 2.02513 0.00029 0.00000 0.00237 0.00237 2.02750 R14 2.02926 0.00030 0.00000 0.00166 0.00166 2.03093 R15 2.62087 0.00015 0.00000 0.00363 0.00363 2.62450 R16 2.01780 0.00048 0.00000 0.00324 0.00355 2.02136 R17 2.02650 0.00005 0.00000 0.00053 0.00053 2.02703 R18 2.60503 0.00000 0.00000 0.00368 0.00357 2.60860 R19 2.02955 -0.00016 0.00000 0.00146 0.00146 2.03101 A1 2.02322 -0.00088 0.00000 -0.01494 -0.01593 2.00728 A2 2.09022 -0.00131 0.00000 -0.01268 -0.01387 2.07635 A3 1.68864 -0.00126 0.00000 -0.00840 -0.00844 1.68020 A4 1.49351 -0.00095 0.00000 -0.01971 -0.01831 1.47519 A5 2.12475 0.00096 0.00000 -0.00464 -0.00802 2.11674 A6 1.63280 0.00139 0.00000 0.05236 0.05231 1.68511 A7 1.67104 0.00362 0.00000 0.05555 0.05525 1.72628 A8 2.13430 0.00329 0.00000 0.04859 0.04657 2.18087 A9 2.00231 -0.00004 0.00000 -0.00317 -0.00545 1.99685 A10 2.12730 -0.00030 0.00000 -0.02411 -0.02575 2.10155 A11 2.08277 -0.00100 0.00000 -0.01228 -0.01387 2.06890 A12 1.65924 -0.00068 0.00000 0.01190 0.01235 1.67159 A13 1.70800 0.00245 0.00000 0.04023 0.03950 1.74750 A14 2.07161 0.00017 0.00000 0.00437 0.00229 2.07390 A15 2.08968 -0.00027 0.00000 -0.00612 -0.00602 2.08366 A16 2.09540 -0.00082 0.00000 -0.01178 -0.01164 2.08376 A17 1.66550 -0.00043 0.00000 0.01232 0.01249 1.67799 A18 1.69584 0.00178 0.00000 0.03897 0.03901 1.73485 A19 1.69031 0.00333 0.00000 0.05002 0.04955 1.73986 A20 1.43889 -0.00021 0.00000 0.00634 0.00721 1.44610 A21 1.45653 0.00151 0.00000 0.03978 0.03960 1.49613 A22 2.13419 0.00296 0.00000 0.04748 0.04627 2.18046 A23 2.02911 -0.00115 0.00000 -0.02004 -0.02166 2.00745 A24 2.09202 -0.00130 0.00000 -0.01582 -0.01746 2.07455 A25 2.09613 0.00060 0.00000 -0.00344 -0.00579 2.09033 A26 1.68407 -0.00114 0.00000 -0.00492 -0.00513 1.67894 A27 1.68042 0.00255 0.00000 0.03908 0.03867 1.71909 A28 2.00642 -0.00031 0.00000 0.00102 -0.00128 2.00514 A29 2.15542 0.00060 0.00000 -0.02316 -0.02658 2.12884 A30 2.08702 -0.00108 0.00000 -0.00898 -0.01047 2.07655 A31 1.38562 -0.00079 0.00000 -0.07449 -0.07467 1.31095 A32 2.07210 0.00065 0.00000 0.01009 0.00800 2.08010 A33 2.08646 -0.00039 0.00000 -0.00713 -0.00688 2.07959 A34 2.09787 -0.00115 0.00000 -0.01479 -0.01436 2.08351 D1 0.37875 0.00571 0.00000 0.10574 0.10515 0.48390 D2 -3.00787 0.00135 0.00000 0.04263 0.04168 -2.96620 D3 -3.09357 0.00113 0.00000 -0.01208 -0.01127 -3.10485 D4 -0.19700 -0.00322 0.00000 -0.07519 -0.07475 -0.27175 D5 -1.38691 0.00528 0.00000 0.08483 0.08527 -1.30163 D6 1.50966 0.00093 0.00000 0.02173 0.02180 1.53146 D7 -1.45101 0.00561 0.00000 0.10677 0.10749 -1.34352 D8 1.44555 0.00126 0.00000 0.04367 0.04401 1.48957 D9 -3.11983 -0.00015 0.00000 -0.02835 -0.02819 3.13516 D10 -1.01117 -0.00098 0.00000 -0.03078 -0.03210 -1.04327 D11 1.12758 0.00068 0.00000 -0.02067 -0.01961 1.10798 D12 -3.04694 -0.00015 0.00000 -0.02310 -0.02352 -3.07046 D13 -1.00887 -0.00101 0.00000 -0.03190 -0.03274 -1.04161 D14 1.09979 -0.00184 0.00000 -0.03433 -0.03665 1.06314 D15 0.79358 -0.00148 0.00000 -0.01417 -0.01574 0.77784 D16 -3.12895 -0.00216 0.00000 -0.00610 -0.00712 -3.13607 D17 0.25849 0.00212 0.00000 0.05639 0.05555 0.31404 D18 -0.40363 -0.00591 0.00000 -0.11765 -0.11710 -0.52073 D19 2.98381 -0.00163 0.00000 -0.05516 -0.05443 2.92938 D20 1.34802 -0.00550 0.00000 -0.08269 -0.08283 1.26519 D21 -1.54772 -0.00121 0.00000 -0.02020 -0.02016 -1.56789 D22 -3.05864 -0.00008 0.00000 0.01093 0.01098 -3.04766 D23 -1.01001 -0.00103 0.00000 -0.00050 -0.00127 -1.01128 D24 1.11253 0.00072 0.00000 0.01555 0.01597 1.12850 D25 1.12004 0.00064 0.00000 0.01358 0.01432 1.13436 D26 -3.11451 -0.00031 0.00000 0.00215 0.00207 -3.11244 D27 -0.99198 0.00144 0.00000 0.01819 0.01931 -0.97267 D28 1.34597 -0.00473 0.00000 -0.07112 -0.07166 1.27431 D29 -1.54976 -0.00056 0.00000 -0.01566 -0.01578 -1.56554 D30 1.35058 -0.00513 0.00000 -0.08211 -0.08270 1.26788 D31 -1.54514 -0.00096 0.00000 -0.02666 -0.02682 -1.57196 D32 -0.40457 -0.00595 0.00000 -0.11229 -0.11170 -0.51627 D33 2.98289 -0.00178 0.00000 -0.05684 -0.05582 2.92706 D34 3.13325 -0.00040 0.00000 0.00512 0.00451 3.13776 D35 0.23752 0.00376 0.00000 0.06057 0.06039 0.29791 D36 -1.34216 -0.00012 0.00000 -0.03351 -0.03423 -1.37639 D37 2.07997 0.00324 0.00000 0.09182 0.09014 2.17011 D38 -1.40051 0.00567 0.00000 0.08894 0.08960 -1.31092 D39 1.49357 0.00158 0.00000 0.03426 0.03468 1.52825 D40 -3.06965 0.00225 0.00000 -0.02483 -0.02386 -3.09351 D41 -0.17557 -0.00183 0.00000 -0.07951 -0.07878 -0.25435 D42 0.36473 0.00562 0.00000 0.10461 0.10415 0.46888 D43 -3.02437 0.00154 0.00000 0.04993 0.04924 -2.97514 Item Value Threshold Converged? Maximum Force 0.006304 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 0.117151 0.001800 NO RMS Displacement 0.029852 0.001200 NO Predicted change in Energy=-7.389247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327705 0.354157 1.907263 2 1 0 1.297930 1.426309 1.911197 3 1 0 2.302671 -0.073132 2.043382 4 6 0 -1.053769 0.236885 1.997972 5 1 0 -1.958509 -0.284030 2.248594 6 1 0 -1.131780 1.306481 2.039356 7 6 0 0.184091 -0.348325 2.236452 8 1 0 0.244156 -1.409709 2.393750 9 6 0 -1.127880 0.102990 -0.056092 10 1 0 -1.150247 -0.968760 -0.100532 11 1 0 -2.072736 0.584892 -0.229422 12 6 0 1.258570 0.134292 -0.144065 13 1 0 2.194136 0.617189 -0.332981 14 1 0 1.295247 -0.937736 -0.146907 15 6 0 0.051606 0.762775 -0.375989 16 1 0 0.031766 1.826541 -0.528076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072572 0.000000 3 H 1.073157 1.809780 0.000000 4 C 2.386084 2.636807 3.371033 0.000000 5 H 3.364965 3.693710 4.271329 1.073647 0.000000 6 H 2.640726 2.436037 3.701190 1.073235 1.804712 7 C 1.381918 2.120319 2.145085 1.389835 2.143599 8 H 2.126493 3.063707 2.479250 2.133663 2.477893 9 C 3.154004 3.392043 4.025853 2.059758 2.480183 10 H 3.452766 3.972025 4.161869 2.422108 2.576923 11 H 4.022643 4.080640 4.974216 2.474002 2.628428 12 C 2.064235 2.427954 2.432714 3.153690 4.031056 13 H 2.416316 2.548371 2.476979 4.015827 4.972041 14 H 2.426862 3.134408 2.561213 3.390888 4.093005 15 C 2.647383 2.687903 3.408723 2.670975 3.467679 16 H 3.127018 2.777303 3.921500 3.175895 4.015669 6 7 8 9 10 6 H 0.000000 7 C 2.123381 0.000000 8 H 3.065368 1.074656 0.000000 9 C 2.416466 2.679686 3.189431 0.000000 10 H 3.123488 2.761683 2.891407 1.072904 0.000000 11 H 2.559969 3.470547 4.028331 1.074721 1.811473 12 C 3.443128 2.655991 3.139026 2.388276 2.649720 13 H 4.143046 3.402130 3.917372 3.372961 3.708661 14 H 3.963170 2.694898 2.789712 2.638732 2.446130 15 C 2.744068 2.841997 3.525368 1.388825 2.125685 16 H 2.866358 3.520775 4.365260 2.130299 3.064907 11 12 13 14 15 11 H 0.000000 12 C 3.362726 0.000000 13 H 4.268251 1.069656 0.000000 14 H 3.697095 1.072659 1.805663 0.000000 15 C 2.136808 1.380414 2.147902 2.119165 0.000000 16 H 2.461669 2.125140 2.485244 3.063152 1.074767 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 -1.004421 -1.174711 0.288238 2 1 0 -0.819458 -1.179814 1.344729 3 1 0 -1.266643 -2.127131 -0.131048 4 6 0 -0.982650 1.210871 0.244392 5 1 0 -1.270054 2.143590 -0.202992 6 1 0 -0.832288 1.255882 1.306088 7 6 0 -1.387581 0.006330 -0.318416 8 1 0 -1.730842 -0.011055 -1.336628 9 6 0 1.017400 1.186043 -0.247322 10 1 0 0.875205 1.241146 -1.309333 11 1 0 1.324077 2.104753 0.218453 12 6 0 0.977655 -1.201561 -0.287715 13 1 0 1.196057 -2.160710 0.132402 14 1 0 0.791260 -1.203297 -1.344053 15 6 0 1.381991 -0.028944 0.318112 16 1 0 1.718325 -0.051528 1.338647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6188474 4.0260636 2.5070615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3067220474 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996618 -0.000274 -0.007848 -0.081801 Ang= -9.43 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=4724677. 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) = -231.616316642 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.000114137 -0.008311537 -0.004245897 2 1 0.001407277 0.000247244 0.001724937 3 1 0.000319878 -0.000746500 0.004259790 4 6 -0.000167716 -0.004898177 -0.008188727 5 1 -0.000389542 -0.001113046 0.000930000 6 1 -0.000768053 0.000171183 0.002042480 7 6 -0.000214788 0.007174958 0.009725442 8 1 -0.000052697 0.000151648 0.000705077 9 6 -0.000290035 0.006491285 0.009299863 10 1 -0.001162508 -0.000207352 -0.001989616 11 1 -0.000373259 -0.000587188 -0.001102028 12 6 -0.001279616 0.005577525 0.007738436 13 1 0.001564480 0.002492172 -0.006111394 14 1 0.001124880 -0.000228476 -0.002181045 15 6 0.000078806 -0.006103995 -0.012084780 16 1 0.000088755 -0.000109744 -0.000522540 ------------------------------------------------------------------- Cartesian Forces: Max 0.012084780 RMS 0.004132623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003580675 RMS 0.001164178 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 --- -0.07321 0.00854 0.01141 0.01324 0.01349 Eigenvalues --- 0.01531 0.01693 0.01930 0.02435 0.02567 Eigenvalues --- 0.02783 0.02947 0.03315 0.03605 0.04320 Eigenvalues --- 0.05785 0.06571 0.06834 0.07025 0.07371 Eigenvalues --- 0.07767 0.09176 0.10138 0.13117 0.13626 Eigenvalues --- 0.13780 0.14238 0.16862 0.32135 0.33899 Eigenvalues --- 0.37279 0.37866 0.39086 0.39117 0.39718 Eigenvalues --- 0.39797 0.39916 0.39964 0.40390 0.42887 Eigenvalues --- 0.46960 0.53622 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D40 1 -0.45009 0.42834 0.26272 0.24835 0.24763 D41 D37 D4 R5 D3 1 0.20716 -0.17941 0.16031 0.15803 0.15431 RFO step: Lambda0=4.037052019D-05 Lambda=-4.61025521D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.03018230 RMS(Int)= 0.00229559 Iteration 2 RMS(Cart)= 0.00161481 RMS(Int)= 0.00086313 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00086312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02687 0.00021 0.00000 0.00196 0.00196 2.02882 R2 2.02797 -0.00002 0.00000 0.00163 0.00186 2.02983 R3 2.61145 0.00041 0.00000 0.00074 0.00062 2.61207 R4 3.90084 0.00109 0.00000 -0.05658 -0.05767 3.84317 R5 4.56617 0.00219 0.00000 0.07980 0.07991 4.64608 R6 4.68081 0.00358 0.00000 0.22371 0.22380 4.90461 R7 2.02890 0.00042 0.00000 0.00304 0.00295 2.03185 R8 2.02812 0.00031 0.00000 0.00192 0.00192 2.03004 R9 2.62641 0.00085 0.00000 -0.00341 -0.00340 2.62300 R10 3.89238 -0.00048 0.00000 -0.06321 -0.06309 3.82929 R11 4.68687 0.00077 0.00000 -0.04031 -0.03991 4.64696 R12 2.03081 -0.00005 0.00000 0.00243 0.00243 2.03324 R13 2.02750 0.00031 0.00000 0.00230 0.00230 2.02979 R14 2.03093 0.00024 0.00000 0.00196 0.00196 2.03289 R15 2.62450 0.00158 0.00000 0.00992 0.01005 2.63455 R16 2.02136 0.00125 0.00000 0.00858 0.00888 2.03024 R17 2.02703 0.00027 0.00000 0.00133 0.00133 2.02836 R18 2.60860 0.00097 0.00000 0.01544 0.01542 2.62403 R19 2.03101 -0.00004 0.00000 0.00070 0.00070 2.03172 A1 2.00728 -0.00059 0.00000 -0.01312 -0.01408 1.99320 A2 2.07635 -0.00053 0.00000 -0.00202 -0.00273 2.07362 A3 1.68020 -0.00023 0.00000 0.00437 0.00374 1.68394 A4 1.47519 -0.00034 0.00000 -0.01372 -0.01224 1.46295 A5 2.11674 0.00035 0.00000 -0.02044 -0.02216 2.09458 A6 1.68511 0.00098 0.00000 0.05617 0.05678 1.74189 A7 1.72628 0.00099 0.00000 0.02198 0.02171 1.74800 A8 2.18087 0.00107 0.00000 0.01413 0.01189 2.19277 A9 1.99685 -0.00023 0.00000 -0.00156 -0.00202 1.99483 A10 2.10155 -0.00013 0.00000 -0.02241 -0.02211 2.07944 A11 2.06890 -0.00050 0.00000 0.00559 0.00524 2.07414 A12 1.67159 0.00003 0.00000 0.01936 0.01944 1.69103 A13 1.74750 0.00107 0.00000 0.00923 0.00851 1.75601 A14 2.07390 0.00101 0.00000 0.02961 0.02848 2.10238 A15 2.08366 -0.00057 0.00000 -0.01548 -0.01500 2.06866 A16 2.08376 -0.00090 0.00000 -0.01956 -0.01914 2.06462 A17 1.67799 -0.00007 0.00000 0.00201 0.00228 1.68028 A18 1.73485 0.00060 0.00000 0.01936 0.01933 1.75418 A19 1.73986 0.00144 0.00000 0.04582 0.04534 1.78520 A20 1.44610 -0.00015 0.00000 -0.01340 -0.01311 1.43300 A21 1.49613 0.00046 0.00000 0.02332 0.02322 1.51934 A22 2.18046 0.00141 0.00000 0.04963 0.04881 2.22928 A23 2.00745 -0.00067 0.00000 -0.01910 -0.01971 1.98774 A24 2.07455 -0.00062 0.00000 -0.00649 -0.00715 2.06740 A25 2.09033 0.00028 0.00000 -0.00832 -0.00949 2.08084 A26 1.67894 -0.00027 0.00000 -0.00446 -0.00446 1.67448 A27 1.71909 0.00132 0.00000 0.04908 0.04854 1.76763 A28 2.00514 -0.00032 0.00000 -0.01175 -0.01431 1.99083 A29 2.12884 0.00033 0.00000 -0.02789 -0.03184 2.09700 A30 2.07655 -0.00059 0.00000 -0.00862 -0.01027 2.06628 A31 1.31095 -0.00041 0.00000 -0.07943 -0.07957 1.23138 A32 2.08010 -0.00010 0.00000 -0.00103 -0.00241 2.07769 A33 2.07959 -0.00016 0.00000 -0.00511 -0.00526 2.07433 A34 2.08351 -0.00025 0.00000 -0.00797 -0.00785 2.07565 D1 0.48390 0.00266 0.00000 0.06656 0.06623 0.55013 D2 -2.96620 0.00086 0.00000 0.04369 0.04296 -2.92324 D3 -3.10485 0.00053 0.00000 -0.02744 -0.02611 -3.13095 D4 -0.27175 -0.00127 0.00000 -0.05031 -0.04938 -0.32113 D5 -1.30163 0.00248 0.00000 0.04878 0.04951 -1.25212 D6 1.53146 0.00068 0.00000 0.02591 0.02624 1.55770 D7 -1.34352 0.00280 0.00000 0.07733 0.07727 -1.26625 D8 1.48957 0.00100 0.00000 0.05446 0.05400 1.54357 D9 3.13516 -0.00059 0.00000 -0.05658 -0.05617 3.07899 D10 -1.04327 -0.00098 0.00000 -0.05602 -0.05705 -1.10032 D11 1.10798 -0.00012 0.00000 -0.05399 -0.05354 1.05444 D12 -3.07046 -0.00051 0.00000 -0.05344 -0.05442 -3.12487 D13 -1.04161 -0.00098 0.00000 -0.05273 -0.05303 -1.09464 D14 1.06314 -0.00137 0.00000 -0.05218 -0.05391 1.00924 D15 0.77784 -0.00052 0.00000 0.00382 0.00181 0.77964 D16 -3.13607 -0.00073 0.00000 -0.02615 -0.02674 3.12038 D17 0.31404 0.00101 0.00000 -0.00401 -0.00423 0.30981 D18 -0.52073 -0.00262 0.00000 -0.06502 -0.06507 -0.58580 D19 2.92938 -0.00088 0.00000 -0.04288 -0.04257 2.88681 D20 1.26519 -0.00210 0.00000 -0.03504 -0.03527 1.22991 D21 -1.56789 -0.00036 0.00000 -0.01290 -0.01277 -1.58066 D22 -3.04766 0.00039 0.00000 0.03127 0.03144 -3.01622 D23 -1.01128 -0.00019 0.00000 0.01594 0.01559 -0.99568 D24 1.12850 0.00073 0.00000 0.02711 0.02727 1.15576 D25 1.13436 0.00067 0.00000 0.01825 0.01852 1.15287 D26 -3.11244 0.00008 0.00000 0.00292 0.00267 -3.10977 D27 -0.97267 0.00100 0.00000 0.01409 0.01434 -0.95832 D28 1.27431 -0.00217 0.00000 -0.07132 -0.07120 1.20311 D29 -1.56554 -0.00024 0.00000 -0.01812 -0.01767 -1.58321 D30 1.26788 -0.00249 0.00000 -0.08824 -0.08892 1.17897 D31 -1.57196 -0.00056 0.00000 -0.03503 -0.03539 -1.60735 D32 -0.51627 -0.00277 0.00000 -0.09938 -0.09913 -0.61540 D33 2.92706 -0.00084 0.00000 -0.04618 -0.04560 2.88146 D34 3.13776 -0.00041 0.00000 -0.02120 -0.02154 3.11621 D35 0.29791 0.00151 0.00000 0.03201 0.03198 0.32989 D36 -1.37639 -0.00015 0.00000 -0.02524 -0.02530 -1.40169 D37 2.17011 0.00154 0.00000 0.10442 0.10219 2.27230 D38 -1.31092 0.00256 0.00000 0.09003 0.09067 -1.22025 D39 1.52825 0.00065 0.00000 0.03720 0.03755 1.56580 D40 -3.09351 0.00119 0.00000 -0.02389 -0.02265 -3.11616 D41 -0.25435 -0.00073 0.00000 -0.07672 -0.07576 -0.33011 D42 0.46888 0.00287 0.00000 0.11180 0.11142 0.58030 D43 -2.97514 0.00096 0.00000 0.05897 0.05830 -2.91683 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.126127 0.001800 NO RMS Displacement 0.030546 0.001200 NO Predicted change in Energy=-2.759962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338626 0.332601 1.899883 2 1 0 1.347155 1.405779 1.929004 3 1 0 2.293817 -0.120662 2.089457 4 6 0 -1.062461 0.237728 1.989891 5 1 0 -1.952677 -0.307777 2.246818 6 1 0 -1.163832 1.305179 2.055379 7 6 0 0.177022 -0.333835 2.242151 8 1 0 0.224311 -1.395464 2.410558 9 6 0 -1.127420 0.110975 -0.031471 10 1 0 -1.159173 -0.961540 -0.080848 11 1 0 -2.073375 0.584297 -0.227407 12 6 0 1.268480 0.158403 -0.125146 13 1 0 2.186126 0.652634 -0.385732 14 1 0 1.327060 -0.913144 -0.146570 15 6 0 0.048550 0.758682 -0.407243 16 1 0 0.020749 1.816966 -0.594819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073607 0.000000 3 H 1.074139 1.803312 0.000000 4 C 2.404646 2.678488 3.376826 0.000000 5 H 3.370924 3.731779 4.253526 1.075208 0.000000 6 H 2.689309 2.516177 3.740256 1.074251 1.805700 7 C 1.382248 2.119794 2.132974 1.388033 2.129863 8 H 2.118654 3.056082 2.451751 2.121335 2.439088 9 C 3.140164 3.412258 4.031979 2.026373 2.459066 10 H 3.440508 3.990662 4.164185 2.394902 2.544619 11 H 4.028705 4.126132 4.993715 2.461395 2.632899 12 C 2.033718 2.404511 2.456351 3.148486 4.027331 13 H 2.458600 2.574705 2.595409 4.045868 4.998240 14 H 2.395826 3.112204 2.561730 3.405698 4.105052 15 C 2.677438 2.750120 3.471020 2.692952 3.490886 16 H 3.188053 2.880645 4.015791 3.216840 4.060030 6 7 8 9 10 6 H 0.000000 7 C 2.125826 0.000000 8 H 3.057215 1.075944 0.000000 9 C 2.404660 2.658718 3.171757 0.000000 10 H 3.114723 2.752408 2.882606 1.074120 0.000000 11 H 2.560869 3.464962 4.019661 1.075757 1.801904 12 C 3.462070 2.652862 3.151918 2.398201 2.673899 13 H 4.196076 3.451868 3.982796 3.376165 3.726867 14 H 3.996758 2.713701 2.826233 2.662056 2.487572 15 C 2.798756 2.868690 3.551231 1.394143 2.127038 16 H 2.947661 3.563532 4.403798 2.132149 3.062103 11 12 13 14 15 11 H 0.000000 12 C 3.370436 0.000000 13 H 4.262990 1.074357 0.000000 14 H 3.716426 1.073361 1.801903 0.000000 15 C 2.136660 1.388576 2.140313 2.120741 0.000000 16 H 2.457604 2.127971 2.467437 3.059555 1.075138 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 -0.940002 -1.232153 0.273569 2 1 0 -0.769750 -1.265193 1.333076 3 1 0 -1.216569 -2.176262 -0.157642 4 6 0 -1.030285 1.170683 0.250058 5 1 0 -1.378031 2.073762 -0.218549 6 1 0 -0.896108 1.247729 1.313108 7 6 0 -1.392243 -0.054786 -0.292022 8 1 0 -1.754823 -0.077348 -1.304781 9 6 0 0.932935 1.233773 -0.247916 10 1 0 0.782861 1.289968 -1.310015 11 1 0 1.219411 2.168174 0.201618 12 6 0 1.018061 -1.162799 -0.271580 13 1 0 1.359717 -2.092136 0.145371 14 1 0 0.840106 -1.196869 -1.329538 15 6 0 1.414532 0.042394 0.292746 16 1 0 1.795200 0.045505 1.298233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081405 4.0344013 2.4877811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0481200930 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.000177 -0.004654 -0.024216 Ang= 2.83 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=4724677. 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) = -231.618830224 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.000833244 0.000074927 -0.002005430 2 1 0.000663949 0.000198273 0.000771822 3 1 0.000464501 -0.001003651 0.000533975 4 6 -0.000306851 -0.000919944 -0.005605488 5 1 -0.000403251 0.000168085 0.000231306 6 1 -0.000371570 -0.000217846 0.000479446 7 6 -0.000348894 -0.000506586 0.007152258 8 1 0.000199205 0.000241269 0.000496429 9 6 0.000077529 0.003539389 0.000674667 10 1 -0.000417807 0.000058479 -0.000503172 11 1 -0.000136663 0.000098050 -0.000107741 12 6 -0.001333894 0.002643539 -0.001508722 13 1 0.000269308 0.001109113 -0.000743998 14 1 0.000958969 -0.000279439 -0.000881830 15 6 -0.000112601 -0.005070511 0.001566353 16 1 -0.000035174 -0.000133149 -0.000549876 ------------------------------------------------------------------- Cartesian Forces: Max 0.007152258 RMS 0.001760902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717554 RMS 0.000776625 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 --- -0.07240 0.00617 0.01270 0.01313 0.01408 Eigenvalues --- 0.01660 0.01766 0.01947 0.02349 0.02509 Eigenvalues --- 0.02771 0.02948 0.03311 0.03640 0.04303 Eigenvalues --- 0.05629 0.06499 0.06715 0.06912 0.07312 Eigenvalues --- 0.07592 0.09097 0.10082 0.12985 0.13388 Eigenvalues --- 0.13627 0.14064 0.16711 0.32003 0.33740 Eigenvalues --- 0.37162 0.37514 0.39084 0.39101 0.39715 Eigenvalues --- 0.39795 0.39910 0.39960 0.40389 0.42847 Eigenvalues --- 0.46948 0.53610 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D40 1 0.46058 -0.42813 -0.25943 -0.24462 -0.24309 D41 D37 R5 D4 R18 1 -0.19850 0.16904 -0.16591 -0.15398 0.15365 RFO step: Lambda0=2.701518480D-05 Lambda=-2.20231985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04413840 RMS(Int)= 0.00255354 Iteration 2 RMS(Cart)= 0.00232656 RMS(Int)= 0.00095979 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00095978 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 0.00022 0.00000 0.00051 0.00051 2.02933 R2 2.02983 0.00070 0.00000 0.00936 0.00980 2.03962 R3 2.61207 0.00267 0.00000 0.03628 0.03605 2.64812 R4 3.84317 0.00106 0.00000 -0.04930 -0.04879 3.79438 R5 4.64608 0.00066 0.00000 0.04052 0.03981 4.68589 R6 4.90461 0.00089 0.00000 0.17490 0.17421 5.07883 R7 2.03185 0.00053 0.00000 0.00914 0.00926 2.04111 R8 2.03004 -0.00015 0.00000 -0.00020 -0.00020 2.02984 R9 2.62300 0.00235 0.00000 0.02395 0.02373 2.64673 R10 3.82929 -0.00037 0.00000 -0.04016 -0.03844 3.79085 R11 4.64696 -0.00027 0.00000 -0.03424 -0.03520 4.61176 R12 2.03324 -0.00015 0.00000 -0.00244 -0.00244 2.03080 R13 2.02979 -0.00002 0.00000 0.00168 0.00168 2.03148 R14 2.03289 0.00018 0.00000 0.00160 0.00160 2.03449 R15 2.63455 -0.00168 0.00000 -0.02984 -0.02964 2.60491 R16 2.03024 0.00018 0.00000 -0.00245 -0.00164 2.02860 R17 2.02836 0.00035 0.00000 0.00233 0.00233 2.03069 R18 2.62403 -0.00121 0.00000 -0.01567 -0.01539 2.60864 R19 2.03172 -0.00003 0.00000 0.00472 0.00472 2.03643 A1 1.99320 -0.00002 0.00000 -0.01136 -0.01231 1.98089 A2 2.07362 -0.00017 0.00000 -0.00801 -0.00950 2.06412 A3 1.68394 -0.00021 0.00000 -0.01669 -0.01675 1.66719 A4 1.46295 -0.00028 0.00000 -0.04301 -0.04232 1.42063 A5 2.09458 -0.00003 0.00000 -0.03215 -0.03566 2.05892 A6 1.74189 -0.00003 0.00000 0.04045 0.04052 1.78241 A7 1.74800 0.00062 0.00000 0.07363 0.07522 1.82322 A8 2.19277 0.00062 0.00000 0.06564 0.06518 2.25795 A9 1.99483 -0.00035 0.00000 -0.02148 -0.02169 1.97314 A10 2.07944 0.00035 0.00000 0.00046 -0.00055 2.07890 A11 2.07414 -0.00044 0.00000 -0.01492 -0.01647 2.05768 A12 1.69103 -0.00061 0.00000 -0.01011 -0.00937 1.68166 A13 1.75601 0.00149 0.00000 0.07493 0.07572 1.83173 A14 2.10238 -0.00227 0.00000 -0.04355 -0.04669 2.05569 A15 2.06866 0.00094 0.00000 0.00494 0.00518 2.07383 A16 2.06462 0.00098 0.00000 0.01372 0.01304 2.07766 A17 1.68028 0.00017 0.00000 0.02345 0.02345 1.70373 A18 1.75418 0.00037 0.00000 0.01487 0.01402 1.76820 A19 1.78520 -0.00045 0.00000 -0.04496 -0.04328 1.74193 A20 1.43300 0.00022 0.00000 0.01850 0.01832 1.45132 A21 1.51934 0.00007 0.00000 0.01074 0.00983 1.52917 A22 2.22928 -0.00028 0.00000 -0.03888 -0.03693 2.19235 A23 1.98774 -0.00021 0.00000 -0.00924 -0.00928 1.97846 A24 2.06740 -0.00007 0.00000 0.01412 0.01328 2.08068 A25 2.08084 0.00024 0.00000 0.00029 0.00068 2.08152 A26 1.67448 0.00044 0.00000 0.01888 0.01859 1.69307 A27 1.76763 -0.00036 0.00000 -0.03060 -0.02965 1.73797 A28 1.99083 -0.00028 0.00000 0.00067 0.00018 1.99101 A29 2.09700 0.00028 0.00000 -0.04283 -0.04293 2.05407 A30 2.06628 0.00009 0.00000 0.02289 0.02246 2.08874 A31 1.23138 0.00024 0.00000 -0.06487 -0.06464 1.16674 A32 2.07769 0.00272 0.00000 0.07443 0.07238 2.15006 A33 2.07433 -0.00137 0.00000 -0.02358 -0.02319 2.05114 A34 2.07565 -0.00131 0.00000 -0.03326 -0.03309 2.04256 D1 0.55013 0.00141 0.00000 0.13530 0.13432 0.68445 D2 -2.92324 0.00043 0.00000 0.05398 0.05370 -2.86954 D3 -3.13095 0.00097 0.00000 0.02692 0.02701 -3.10394 D4 -0.32113 -0.00001 0.00000 -0.05440 -0.05362 -0.37475 D5 -1.25212 0.00134 0.00000 0.11286 0.11153 -1.14059 D6 1.55770 0.00036 0.00000 0.03154 0.03090 1.58860 D7 -1.26625 0.00150 0.00000 0.15521 0.15659 -1.10966 D8 1.54357 0.00052 0.00000 0.07389 0.07596 1.61953 D9 3.07899 -0.00046 0.00000 -0.06962 -0.06989 3.00910 D10 -1.10032 -0.00032 0.00000 -0.04742 -0.04836 -1.14868 D11 1.05444 -0.00038 0.00000 -0.06223 -0.06115 0.99329 D12 -3.12487 -0.00025 0.00000 -0.04003 -0.03962 3.11870 D13 -1.09464 -0.00055 0.00000 -0.06496 -0.06615 -1.16080 D14 1.00924 -0.00041 0.00000 -0.04276 -0.04463 0.96461 D15 0.77964 0.00019 0.00000 0.03257 0.03225 0.81190 D16 3.12038 -0.00015 0.00000 -0.05319 -0.05211 3.06827 D17 0.30981 0.00083 0.00000 0.02954 0.03019 0.34000 D18 -0.58580 -0.00111 0.00000 -0.12866 -0.12781 -0.71362 D19 2.88681 -0.00013 0.00000 -0.04593 -0.04551 2.84130 D20 1.22991 -0.00107 0.00000 -0.09958 -0.09838 1.13154 D21 -1.58066 -0.00009 0.00000 -0.01684 -0.01607 -1.59673 D22 -3.01622 0.00016 0.00000 0.02595 0.02610 -2.99013 D23 -0.99568 0.00006 0.00000 0.02557 0.02601 -0.96967 D24 1.15576 0.00030 0.00000 0.01518 0.01633 1.17209 D25 1.15287 0.00041 0.00000 0.02550 0.02607 1.17894 D26 -3.10977 0.00031 0.00000 0.02512 0.02598 -3.08378 D27 -0.95832 0.00055 0.00000 0.01473 0.01630 -0.94202 D28 1.20311 -0.00046 0.00000 0.02451 0.02516 1.22827 D29 -1.58321 -0.00029 0.00000 -0.02280 -0.02287 -1.60608 D30 1.17897 -0.00032 0.00000 0.03054 0.03054 1.20951 D31 -1.60735 -0.00014 0.00000 -0.01676 -0.01749 -1.62484 D32 -0.61540 -0.00036 0.00000 0.01902 0.01941 -0.59599 D33 2.88146 -0.00019 0.00000 -0.02828 -0.02861 2.85285 D34 3.11621 -0.00020 0.00000 0.01265 0.01384 3.13005 D35 0.32989 -0.00003 0.00000 -0.03466 -0.03419 0.29570 D36 -1.40169 -0.00023 0.00000 -0.03228 -0.03301 -1.43470 D37 2.27230 -0.00042 0.00000 -0.00389 -0.00471 2.26758 D38 -1.22025 0.00020 0.00000 -0.01909 -0.01918 -1.23942 D39 1.56580 0.00001 0.00000 0.03025 0.03052 1.59632 D40 -3.11616 0.00062 0.00000 -0.04493 -0.04615 3.12088 D41 -0.33011 0.00043 0.00000 0.00441 0.00355 -0.32656 D42 0.58030 0.00053 0.00000 -0.00757 -0.00808 0.57222 D43 -2.91683 0.00035 0.00000 0.04177 0.04162 -2.87521 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.217515 0.001800 NO RMS Displacement 0.043569 0.001200 NO Predicted change in Energy=-1.325168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340235 0.311302 1.873991 2 1 0 1.361676 1.384656 1.899747 3 1 0 2.290795 -0.143809 2.106900 4 6 0 -1.055760 0.229819 1.961180 5 1 0 -1.965987 -0.289415 2.222931 6 1 0 -1.149390 1.298289 2.019475 7 6 0 0.176669 -0.339732 2.305248 8 1 0 0.222368 -1.390545 2.525662 9 6 0 -1.141546 0.108332 -0.039331 10 1 0 -1.210180 -0.961866 -0.114275 11 1 0 -2.071887 0.610922 -0.241685 12 6 0 1.282859 0.167148 -0.127904 13 1 0 2.149722 0.721645 -0.433626 14 1 0 1.401652 -0.899283 -0.185979 15 6 0 0.044928 0.730756 -0.363402 16 1 0 0.016805 1.792601 -0.545028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073877 0.000000 3 H 1.079323 1.800661 0.000000 4 C 2.398965 2.679817 3.370499 0.000000 5 H 3.378420 3.739023 4.260851 1.080106 0.000000 6 H 2.682078 2.515402 3.731242 1.074147 1.796949 7 C 1.401325 2.131241 2.132430 1.400591 2.144827 8 H 2.137893 3.064561 2.451143 2.139587 2.468406 9 C 3.140260 3.413964 4.055965 2.006031 2.440437 10 H 3.475453 4.022051 4.226070 2.398223 2.546756 11 H 4.025969 4.119921 5.011833 2.455680 2.626053 12 C 2.007898 2.366412 2.471230 3.136453 4.036072 13 H 2.479667 2.550535 2.687599 4.031389 5.001859 14 H 2.390138 3.093254 2.572666 3.453119 4.185185 15 C 2.619100 2.698750 3.451257 2.620330 3.431274 16 H 3.130075 2.819933 3.994176 3.142255 3.990972 6 7 8 9 10 6 H 0.000000 7 C 2.126785 0.000000 8 H 3.060682 1.074653 0.000000 9 C 2.377971 2.726813 3.268958 0.000000 10 H 3.108840 2.857358 3.034012 1.075011 0.000000 11 H 2.536990 3.527977 4.114327 1.076605 1.797897 12 C 3.436067 2.720444 3.254606 2.426736 2.736805 13 H 4.151429 3.538487 4.115025 3.371063 3.771622 14 H 4.025067 2.831941 2.997506 2.739461 2.613565 15 C 2.725177 2.878367 3.588606 1.378461 2.121869 16 H 2.860251 3.563212 4.427620 2.105771 3.046003 11 12 13 14 15 11 H 0.000000 12 C 3.385883 0.000000 13 H 4.227420 1.073491 0.000000 14 H 3.788046 1.074596 1.802316 0.000000 15 C 2.123694 1.380431 2.105985 2.128193 0.000000 16 H 2.418888 2.102138 2.389286 3.048435 1.077634 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 -0.980468 -1.178910 0.257990 2 1 0 -0.804283 -1.234921 1.315834 3 1 0 -1.355274 -2.098388 -0.165116 4 6 0 -0.928578 1.219469 0.247218 5 1 0 -1.225154 2.160388 -0.192490 6 1 0 -0.777867 1.280333 1.308997 7 6 0 -1.451899 0.029108 -0.273194 8 1 0 -1.869331 0.031752 -1.263458 9 6 0 1.014277 1.192298 -0.251519 10 1 0 0.889897 1.292415 -1.314607 11 1 0 1.366823 2.091788 0.223566 12 6 0 0.957650 -1.233746 -0.263880 13 1 0 1.306741 -2.135154 0.203005 14 1 0 0.805505 -1.319770 -1.324167 15 6 0 1.373809 -0.031353 0.271520 16 1 0 1.754196 -0.049639 1.279620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973092 4.0498972 2.4755647 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 231.9400615830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999589 -0.000102 -0.002868 0.028532 Ang= -3.29 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=4724636. 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) = -231.617196671 A.U. after 14 cycles NFock= 14 Conv=0.33D-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 0.001388987 -0.004639651 0.010718822 2 1 0.000460615 0.000173767 0.000805039 3 1 -0.000668341 0.001382824 -0.002382758 4 6 -0.002113500 -0.004736551 0.009808560 5 1 0.002399146 0.000840095 0.000286798 6 1 -0.000324139 0.000325718 -0.001124846 7 6 -0.001565164 0.008454716 -0.017530997 8 1 -0.000036093 -0.000053819 0.000288569 9 6 -0.003049573 -0.007054620 0.005567523 10 1 0.000859064 0.000017554 0.000974653 11 1 0.001049890 0.000909297 0.001015549 12 6 0.000270422 -0.006346022 0.004337337 13 1 0.002990914 0.000461968 0.002881220 14 1 -0.000673391 0.000167630 -0.000633110 15 6 -0.000633010 0.010438970 -0.015407082 16 1 -0.000355827 -0.000341877 0.000394722 ------------------------------------------------------------------- Cartesian Forces: Max 0.017530997 RMS 0.004956320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010206371 RMS 0.002473976 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07168 0.00362 0.01258 0.01310 0.01472 Eigenvalues --- 0.01684 0.01846 0.02308 0.02488 0.02590 Eigenvalues --- 0.02782 0.03176 0.03621 0.03754 0.04362 Eigenvalues --- 0.05505 0.06499 0.06772 0.06991 0.07401 Eigenvalues --- 0.07546 0.09018 0.09917 0.12822 0.13335 Eigenvalues --- 0.13374 0.14132 0.18441 0.31963 0.34033 Eigenvalues --- 0.37050 0.37240 0.39084 0.39099 0.39714 Eigenvalues --- 0.39793 0.39907 0.39954 0.40400 0.43107 Eigenvalues --- 0.46920 0.53614 Eigenvectors required to have negative eigenvalues: R10 R4 D16 D17 D40 1 0.46670 -0.42754 -0.25385 -0.24472 -0.23574 D41 R5 D37 R18 R9 1 -0.19697 -0.17004 0.16869 0.15793 -0.15653 RFO step: Lambda0=3.325690544D-05 Lambda=-4.23847686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03216173 RMS(Int)= 0.00169254 Iteration 2 RMS(Cart)= 0.00145453 RMS(Int)= 0.00059292 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00059292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02933 0.00020 0.00000 0.00133 0.00133 2.03066 R2 2.03962 -0.00162 0.00000 -0.00464 -0.00448 2.03515 R3 2.64812 -0.00568 0.00000 -0.02123 -0.02094 2.62718 R4 3.79438 0.00154 0.00000 -0.00682 -0.00579 3.78859 R5 4.68589 -0.00040 0.00000 -0.01668 -0.01672 4.66918 R6 5.07883 -0.00151 0.00000 0.00077 0.00006 5.07888 R7 2.04111 -0.00348 0.00000 -0.00934 -0.00894 2.03216 R8 2.02984 0.00029 0.00000 0.00091 0.00091 2.03076 R9 2.64673 -0.00571 0.00000 -0.02672 -0.02655 2.62018 R10 3.79085 0.00014 0.00000 0.01322 0.01420 3.80505 R11 4.61176 0.00121 0.00000 0.02586 0.02475 4.63650 R12 2.03080 0.00011 0.00000 0.00391 0.00391 2.03471 R13 2.03148 -0.00014 0.00000 -0.00129 -0.00129 2.03019 R14 2.03449 -0.00067 0.00000 -0.00079 -0.00079 2.03370 R15 2.60491 0.00778 0.00000 0.02340 0.02311 2.62802 R16 2.02860 0.00347 0.00000 0.01002 0.01013 2.03874 R17 2.03069 -0.00021 0.00000 -0.00060 -0.00060 2.03010 R18 2.60864 0.00701 0.00000 0.02567 0.02551 2.63415 R19 2.03643 -0.00039 0.00000 -0.00351 -0.00351 2.03292 A1 1.98089 -0.00078 0.00000 -0.00138 -0.00145 1.97944 A2 2.06412 0.00035 0.00000 0.01100 0.01060 2.07472 A3 1.66719 0.00166 0.00000 0.02453 0.02449 1.69168 A4 1.42063 0.00116 0.00000 0.01719 0.01697 1.43760 A5 2.05892 0.00133 0.00000 0.00007 -0.00023 2.05868 A6 1.78241 0.00064 0.00000 0.00717 0.00660 1.78901 A7 1.82322 -0.00363 0.00000 -0.04438 -0.04293 1.78029 A8 2.25795 -0.00252 0.00000 -0.03930 -0.03778 2.22017 A9 1.97314 0.00014 0.00000 0.00756 0.00762 1.98075 A10 2.07890 -0.00055 0.00000 -0.00793 -0.00856 2.07034 A11 2.05768 0.00122 0.00000 0.02435 0.02358 2.08125 A12 1.68166 0.00124 0.00000 0.01052 0.01084 1.69250 A13 1.83173 -0.00414 0.00000 -0.05738 -0.05580 1.77594 A14 2.05569 0.01021 0.00000 0.06678 0.06578 2.12147 A15 2.07383 -0.00430 0.00000 -0.01940 -0.01981 2.05403 A16 2.07766 -0.00485 0.00000 -0.02302 -0.02366 2.05399 A17 1.70373 -0.00118 0.00000 -0.02054 -0.02053 1.68320 A18 1.76820 -0.00152 0.00000 -0.01473 -0.01516 1.75304 A19 1.74193 0.00286 0.00000 0.03612 0.03699 1.77892 A20 1.45132 -0.00080 0.00000 -0.02200 -0.02218 1.42914 A21 1.52917 -0.00030 0.00000 -0.00476 -0.00524 1.52394 A22 2.19235 0.00173 0.00000 0.02986 0.03098 2.22333 A23 1.97846 0.00116 0.00000 0.00757 0.00748 1.98594 A24 2.08068 -0.00040 0.00000 -0.00284 -0.00332 2.07737 A25 2.08152 -0.00092 0.00000 -0.00633 -0.00600 2.07552 A26 1.69307 -0.00049 0.00000 -0.00734 -0.00713 1.68595 A27 1.73797 0.00249 0.00000 0.04278 0.04369 1.78166 A28 1.99101 0.00032 0.00000 -0.00614 -0.00600 1.98500 A29 2.05407 0.00121 0.00000 0.00595 0.00554 2.05961 A30 2.08874 -0.00139 0.00000 -0.01534 -0.01589 2.07286 A31 1.16674 0.00139 0.00000 0.00092 0.00126 1.16799 A32 2.15006 -0.00894 0.00000 -0.04552 -0.04688 2.10318 A33 2.05114 0.00347 0.00000 0.01347 0.01385 2.06499 A34 2.04256 0.00484 0.00000 0.02080 0.02094 2.06350 D1 0.68445 -0.00136 0.00000 -0.03452 -0.03485 0.64960 D2 -2.86954 0.00024 0.00000 0.02287 0.02330 -2.84624 D3 -3.10394 -0.00022 0.00000 -0.01960 -0.02093 -3.12487 D4 -0.37475 0.00138 0.00000 0.03779 0.03722 -0.33752 D5 -1.14059 -0.00124 0.00000 -0.04094 -0.04157 -1.18217 D6 1.58860 0.00036 0.00000 0.01645 0.01658 1.60518 D7 -1.10966 -0.00156 0.00000 -0.04172 -0.04178 -1.15144 D8 1.61953 0.00004 0.00000 0.01568 0.01637 1.63590 D9 3.00910 0.00017 0.00000 -0.01990 -0.01990 2.98920 D10 -1.14868 -0.00080 0.00000 -0.02727 -0.02746 -1.17614 D11 0.99329 0.00038 0.00000 -0.02693 -0.02709 0.96620 D12 3.11870 -0.00058 0.00000 -0.03430 -0.03465 3.08404 D13 -1.16080 0.00016 0.00000 -0.01126 -0.01190 -1.17269 D14 0.96461 -0.00080 0.00000 -0.01863 -0.01946 0.94515 D15 0.81190 -0.00016 0.00000 0.01165 0.01226 0.82415 D16 3.06827 0.00097 0.00000 0.02066 0.02191 3.09018 D17 0.34000 -0.00078 0.00000 -0.03781 -0.03717 0.30283 D18 -0.71362 0.00235 0.00000 0.06277 0.06332 -0.65030 D19 2.84130 0.00060 0.00000 0.00430 0.00424 2.84554 D20 1.13154 0.00177 0.00000 0.05000 0.05056 1.18210 D21 -1.59673 0.00002 0.00000 -0.00846 -0.00852 -1.60525 D22 -2.99013 0.00005 0.00000 0.00418 0.00419 -2.98593 D23 -0.96967 0.00055 0.00000 0.00262 0.00293 -0.96674 D24 1.17209 0.00005 0.00000 0.00351 0.00415 1.17624 D25 1.17894 -0.00053 0.00000 -0.00927 -0.00897 1.16997 D26 -3.08378 -0.00003 0.00000 -0.01083 -0.01024 -3.09402 D27 -0.94202 -0.00052 0.00000 -0.00995 -0.00902 -0.95104 D28 1.22827 -0.00052 0.00000 -0.03577 -0.03514 1.19313 D29 -1.60608 0.00091 0.00000 0.00272 0.00277 -1.60331 D30 1.20951 -0.00098 0.00000 -0.04471 -0.04463 1.16488 D31 -1.62484 0.00045 0.00000 -0.00623 -0.00672 -1.63156 D32 -0.59599 -0.00077 0.00000 -0.03288 -0.03259 -0.62857 D33 2.85285 0.00067 0.00000 0.00561 0.00532 2.85817 D34 3.13005 -0.00084 0.00000 -0.03236 -0.03163 3.09842 D35 0.29570 0.00060 0.00000 0.00612 0.00628 0.30198 D36 -1.43470 0.00104 0.00000 0.01778 0.01770 -1.41699 D37 2.26758 0.00128 0.00000 0.04924 0.05006 2.31765 D38 -1.23942 0.00148 0.00000 0.04757 0.04705 -1.19238 D39 1.59632 -0.00016 0.00000 0.00814 0.00803 1.60435 D40 3.12088 0.00240 0.00000 0.03116 0.03019 -3.13212 D41 -0.32656 0.00076 0.00000 -0.00828 -0.00883 -0.33539 D42 0.57222 0.00202 0.00000 0.06088 0.06047 0.63270 D43 -2.87521 0.00039 0.00000 0.02144 0.02145 -2.85376 Item Value Threshold Converged? Maximum Force 0.010206 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.122610 0.001800 NO RMS Displacement 0.032277 0.001200 NO Predicted change in Energy=-2.225093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352381 0.310640 1.882493 2 1 0 1.411714 1.382117 1.938489 3 1 0 2.281105 -0.182166 2.115821 4 6 0 -1.068145 0.241510 1.976587 5 1 0 -1.953352 -0.306832 2.245218 6 1 0 -1.189487 1.307497 2.038052 7 6 0 0.169659 -0.316691 2.257198 8 1 0 0.207045 -1.372875 2.463137 9 6 0 -1.134800 0.103256 -0.031099 10 1 0 -1.178808 -0.969204 -0.076644 11 1 0 -2.076601 0.585096 -0.228626 12 6 0 1.280218 0.176647 -0.116556 13 1 0 2.166354 0.714731 -0.415140 14 1 0 1.383406 -0.891203 -0.172492 15 6 0 0.040766 0.746706 -0.402623 16 1 0 0.001503 1.801590 -0.609911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074579 0.000000 3 H 1.076953 1.798408 0.000000 4 C 2.423341 2.729860 3.378812 0.000000 5 H 3.382413 3.777605 4.238268 1.075375 0.000000 6 H 2.734779 2.604174 3.777586 1.074631 1.797906 7 C 1.390245 2.128433 2.120446 1.386539 2.123068 8 H 2.117348 3.052288 2.416639 2.114020 2.418936 9 C 3.144983 3.464029 4.044644 2.013544 2.453532 10 H 3.447192 4.037360 4.171011 2.386175 2.535685 11 H 4.036096 4.183297 5.007467 2.449081 2.632609 12 C 2.004834 2.386139 2.472656 3.146469 4.033324 13 H 2.470821 2.560167 2.687630 4.050467 5.009299 14 H 2.380830 3.102423 2.558315 3.451330 4.161822 15 C 2.670626 2.786404 3.496353 2.673115 3.478147 16 H 3.203106 2.942617 4.069581 3.204367 4.051995 6 7 8 9 10 6 H 0.000000 7 C 2.129153 0.000000 8 H 3.052113 1.076723 0.000000 9 C 2.394697 2.667260 3.193857 0.000000 10 H 3.107317 2.773257 2.921305 1.074329 0.000000 11 H 2.539028 3.469615 4.036617 1.076186 1.801383 12 C 3.467073 2.666727 3.194923 2.417644 2.713186 13 H 4.198951 3.491706 4.059737 3.379203 3.760362 14 H 4.042346 2.776084 2.926153 2.711144 2.565192 15 C 2.790143 2.867416 3.568311 1.390688 2.130251 16 H 2.945215 3.568712 4.423019 2.123805 3.058563 11 12 13 14 15 11 H 0.000000 12 C 3.383434 0.000000 13 H 4.249031 1.078853 0.000000 14 H 3.762214 1.074282 1.803028 0.000000 15 C 2.130642 1.393931 2.125866 2.130349 0.000000 16 H 2.437981 2.125783 2.430181 3.058125 1.075775 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 -0.952552 -1.225894 0.251753 2 1 0 -0.807800 -1.312649 1.312998 3 1 0 -1.300007 -2.135422 -0.208530 4 6 0 -0.990790 1.197144 0.254891 5 1 0 -1.333033 2.102715 -0.213343 6 1 0 -0.847427 1.291222 1.315753 7 6 0 -1.405530 -0.018424 -0.267484 8 1 0 -1.807255 -0.022687 -1.266449 9 6 0 0.956199 1.221099 -0.257965 10 1 0 0.800576 1.292808 -1.318541 11 1 0 1.266807 2.144817 0.198590 12 6 0 0.986911 -1.196348 -0.255169 13 1 0 1.356607 -2.103264 0.197325 14 1 0 0.838274 -1.272106 -1.316418 15 6 0 1.409282 0.020422 0.277855 16 1 0 1.812140 0.026565 1.275332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5744564 4.0598637 2.4727743 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 231.8117031650 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.000080 0.000666 -0.017933 Ang= 2.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619071794 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.000658320 0.002435897 0.000772834 2 1 -0.000334291 0.000147415 -0.000450470 3 1 0.000294961 0.000225333 -0.002312785 4 6 0.000381162 0.001714609 0.002545757 5 1 -0.000594638 -0.000403163 -0.000088981 6 1 0.000641198 -0.000036432 -0.001285452 7 6 -0.000927081 -0.003985397 0.002019704 8 1 0.000079052 0.000197633 -0.000286348 9 6 0.002008205 0.002009366 -0.002421478 10 1 0.000279558 0.000180614 0.000232052 11 1 0.000068021 -0.000085297 -0.000168631 12 6 -0.000302942 0.001693528 -0.001017456 13 1 -0.000581594 -0.001286401 0.002485745 14 1 -0.000022758 -0.000041393 -0.000300150 15 6 -0.001641987 -0.002695661 -0.000116565 16 1 -0.000005186 -0.000070651 0.000392224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985397 RMS 0.001310417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003096457 RMS 0.000646115 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07268 0.00811 0.01246 0.01335 0.01475 Eigenvalues --- 0.01716 0.01882 0.02211 0.02475 0.02515 Eigenvalues --- 0.02798 0.03080 0.03617 0.03772 0.04539 Eigenvalues --- 0.05495 0.06581 0.06705 0.07038 0.07390 Eigenvalues --- 0.07577 0.09059 0.10021 0.12995 0.13377 Eigenvalues --- 0.13618 0.14056 0.19549 0.32003 0.34485 Eigenvalues --- 0.37001 0.37260 0.39083 0.39095 0.39714 Eigenvalues --- 0.39795 0.39907 0.39955 0.40400 0.43478 Eigenvalues --- 0.46948 0.53670 Eigenvectors required to have negative eigenvalues: R10 R4 D17 D16 D40 1 0.46565 -0.43047 -0.25212 -0.25028 -0.22906 D41 D37 R5 R18 R9 1 -0.19643 0.17997 -0.16990 0.15907 -0.15798 RFO step: Lambda0=1.760908363D-05 Lambda=-4.75885291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01153200 RMS(Int)= 0.00016723 Iteration 2 RMS(Cart)= 0.00015933 RMS(Int)= 0.00007920 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00011 0.00000 -0.00054 -0.00054 2.03012 R2 2.03515 0.00015 0.00000 -0.00066 -0.00058 2.03456 R3 2.62718 0.00178 0.00000 0.00121 0.00120 2.62838 R4 3.78859 0.00080 0.00000 0.01369 0.01356 3.80215 R5 4.66918 -0.00037 0.00000 -0.02635 -0.02634 4.64284 R6 5.07888 -0.00153 0.00000 -0.09643 -0.09646 4.98243 R7 2.03216 0.00045 0.00000 0.00199 0.00200 2.03416 R8 2.03076 -0.00018 0.00000 -0.00079 -0.00079 2.02997 R9 2.62018 0.00066 0.00000 0.00606 0.00606 2.62623 R10 3.80505 0.00158 0.00000 0.00607 0.00612 3.81116 R11 4.63650 0.00035 0.00000 0.00126 0.00128 4.63778 R12 2.03471 -0.00025 0.00000 -0.00160 -0.00160 2.03311 R13 2.03019 -0.00020 0.00000 -0.00028 -0.00028 2.02990 R14 2.03370 -0.00007 0.00000 -0.00026 -0.00026 2.03344 R15 2.62802 -0.00310 0.00000 -0.00347 -0.00345 2.62457 R16 2.03874 -0.00091 0.00000 -0.00473 -0.00468 2.03406 R17 2.03010 0.00005 0.00000 0.00005 0.00005 2.03015 R18 2.63415 -0.00125 0.00000 -0.00740 -0.00740 2.62675 R19 2.03292 -0.00014 0.00000 -0.00011 -0.00011 2.03281 A1 1.97944 0.00024 0.00000 0.00564 0.00539 1.98483 A2 2.07472 0.00008 0.00000 0.00023 0.00015 2.07487 A3 1.69168 -0.00036 0.00000 -0.00408 -0.00419 1.68749 A4 1.43760 -0.00010 0.00000 0.00369 0.00385 1.44145 A5 2.05868 0.00009 0.00000 0.01485 0.01460 2.07328 A6 1.78901 -0.00062 0.00000 -0.02768 -0.02752 1.76149 A7 1.78029 0.00029 0.00000 -0.00340 -0.00340 1.77689 A8 2.22017 0.00016 0.00000 0.00121 0.00094 2.22111 A9 1.98075 0.00009 0.00000 0.00399 0.00394 1.98470 A10 2.07034 0.00031 0.00000 0.00715 0.00713 2.07747 A11 2.08125 0.00022 0.00000 -0.00328 -0.00329 2.07796 A12 1.69250 -0.00098 0.00000 -0.01396 -0.01394 1.67856 A13 1.77594 0.00065 0.00000 0.00280 0.00270 1.77864 A14 2.12147 -0.00242 0.00000 -0.01973 -0.01974 2.10173 A15 2.05403 0.00107 0.00000 0.01018 0.01019 2.06422 A16 2.05399 0.00120 0.00000 0.01055 0.01054 2.06453 A17 1.68320 -0.00028 0.00000 0.00009 0.00008 1.68328 A18 1.75304 0.00037 0.00000 0.00420 0.00419 1.75723 A19 1.77892 -0.00010 0.00000 0.00212 0.00211 1.78103 A20 1.42914 -0.00010 0.00000 0.00570 0.00572 1.43486 A21 1.52394 0.00005 0.00000 -0.00240 -0.00237 1.52157 A22 2.22333 0.00007 0.00000 0.00312 0.00306 2.22639 A23 1.98594 0.00009 0.00000 -0.00033 -0.00034 1.98560 A24 2.07737 0.00027 0.00000 -0.00389 -0.00387 2.07350 A25 2.07552 -0.00034 0.00000 0.00059 0.00057 2.07609 A26 1.68595 0.00012 0.00000 0.00502 0.00491 1.69086 A27 1.78166 0.00018 0.00000 -0.00017 -0.00019 1.78147 A28 1.98500 -0.00024 0.00000 -0.00097 -0.00101 1.98399 A29 2.05961 0.00021 0.00000 0.01217 0.01206 2.07167 A30 2.07286 0.00004 0.00000 -0.00131 -0.00129 2.07156 A31 1.16799 0.00060 0.00000 0.02735 0.02729 1.19528 A32 2.10318 0.00122 0.00000 -0.00503 -0.00503 2.09815 A33 2.06499 -0.00069 0.00000 0.00051 0.00047 2.06546 A34 2.06350 -0.00059 0.00000 0.00177 0.00176 2.06526 D1 0.64960 -0.00008 0.00000 -0.02024 -0.02028 0.62933 D2 -2.84624 -0.00029 0.00000 -0.01473 -0.01481 -2.86105 D3 -3.12487 0.00067 0.00000 0.01603 0.01623 -3.10864 D4 -0.33752 0.00046 0.00000 0.02155 0.02169 -0.31583 D5 -1.18217 0.00014 0.00000 -0.01330 -0.01319 -1.19535 D6 1.60518 -0.00007 0.00000 -0.00778 -0.00772 1.59746 D7 -1.15144 -0.00012 0.00000 -0.02673 -0.02675 -1.17819 D8 1.63590 -0.00033 0.00000 -0.02122 -0.02128 1.61462 D9 2.98920 0.00015 0.00000 0.02291 0.02295 3.01215 D10 -1.17614 0.00027 0.00000 0.02309 0.02312 -1.15303 D11 0.96620 0.00016 0.00000 0.02494 0.02493 0.99113 D12 3.08404 0.00028 0.00000 0.02512 0.02510 3.10914 D13 -1.17269 0.00019 0.00000 0.02090 0.02086 -1.15184 D14 0.94515 0.00032 0.00000 0.02108 0.02102 0.96618 D15 0.82415 0.00000 0.00000 -0.00838 -0.00846 0.81570 D16 3.09018 -0.00057 0.00000 0.00941 0.00935 3.09953 D17 0.30283 -0.00034 0.00000 0.00397 0.00396 0.30679 D18 -0.65030 0.00055 0.00000 0.02485 0.02484 -0.62546 D19 2.84554 0.00079 0.00000 0.01940 0.01944 2.86498 D20 1.18210 -0.00014 0.00000 0.00864 0.00863 1.19073 D21 -1.60525 0.00010 0.00000 0.00320 0.00323 -1.60202 D22 -2.98593 -0.00032 0.00000 -0.01645 -0.01645 -3.00238 D23 -0.96674 -0.00022 0.00000 -0.01587 -0.01588 -0.98262 D24 1.17624 -0.00049 0.00000 -0.01293 -0.01295 1.16330 D25 1.16997 -0.00041 0.00000 -0.00926 -0.00927 1.16070 D26 -3.09402 -0.00031 0.00000 -0.00868 -0.00870 -3.10273 D27 -0.95104 -0.00058 0.00000 -0.00575 -0.00577 -0.95681 D28 1.19313 -0.00046 0.00000 -0.00377 -0.00379 1.18934 D29 -1.60331 -0.00015 0.00000 0.00475 0.00477 -1.59854 D30 1.16488 -0.00001 0.00000 0.00331 0.00330 1.16818 D31 -1.63156 0.00030 0.00000 0.01184 0.01186 -1.61970 D32 -0.62857 -0.00016 0.00000 -0.00380 -0.00381 -0.63239 D33 2.85817 0.00015 0.00000 0.00472 0.00475 2.86292 D34 3.09842 -0.00022 0.00000 0.00297 0.00294 3.10135 D35 0.30198 0.00009 0.00000 0.01149 0.01150 0.31347 D36 -1.41699 0.00011 0.00000 0.00432 0.00416 -1.41284 D37 2.31765 0.00010 0.00000 -0.01076 -0.01104 2.30660 D38 -1.19238 0.00013 0.00000 -0.00290 -0.00277 -1.19515 D39 1.60435 -0.00019 0.00000 -0.01167 -0.01158 1.59277 D40 -3.13212 0.00033 0.00000 0.01882 0.01890 -3.11321 D41 -0.33539 0.00000 0.00000 0.01006 0.01009 -0.32529 D42 0.63270 0.00041 0.00000 0.00253 0.00252 0.63522 D43 -2.85376 0.00008 0.00000 -0.00623 -0.00629 -2.86005 Item Value Threshold Converged? Maximum Force 0.003096 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.046427 0.001800 NO RMS Displacement 0.011538 0.001200 NO Predicted change in Energy=-2.343045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346560 0.315293 1.888765 2 1 0 1.387145 1.387747 1.936781 3 1 0 2.289001 -0.163410 2.093243 4 6 0 -1.063673 0.238807 1.980004 5 1 0 -1.958405 -0.298120 2.244332 6 1 0 -1.170176 1.306598 2.029112 7 6 0 0.172475 -0.329954 2.262559 8 1 0 0.213586 -1.385757 2.465292 9 6 0 -1.132848 0.106180 -0.031222 10 1 0 -1.174874 -0.966069 -0.079979 11 1 0 -2.074846 0.586604 -0.230507 12 6 0 1.273880 0.173179 -0.116904 13 1 0 2.168513 0.703834 -0.393715 14 1 0 1.370988 -0.895218 -0.173803 15 6 0 0.041163 0.747488 -0.404524 16 1 0 0.004469 1.803618 -0.605532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074296 0.000000 3 H 1.076645 1.801087 0.000000 4 C 2.413172 2.707109 3.378613 0.000000 5 H 3.380163 3.758915 4.252227 1.076432 0.000000 6 H 2.708569 2.560274 3.759115 1.074212 1.800761 7 C 1.390878 2.128862 2.129810 1.389743 2.131196 8 H 2.123578 3.057596 2.437191 2.122758 2.439124 9 C 3.142856 3.444680 4.036716 2.016781 2.454210 10 H 3.446081 4.021407 4.167204 2.389063 2.542144 11 H 4.033726 4.162254 5.000550 2.455564 2.630802 12 C 2.012011 2.388646 2.455303 3.140937 4.030537 13 H 2.456885 2.551369 2.636586 4.037055 4.999465 14 H 2.391677 3.109141 2.552996 3.442741 4.157975 15 C 2.673954 2.775484 3.481573 2.676826 3.479656 16 H 3.199662 2.923713 4.046192 3.205395 4.048691 6 7 8 9 10 6 H 0.000000 7 C 2.129674 0.000000 8 H 3.058402 1.075877 0.000000 9 C 2.384821 2.674978 3.204893 0.000000 10 H 3.100531 2.776234 2.929567 1.074179 0.000000 11 H 2.538247 3.479355 4.049008 1.076050 1.800944 12 C 3.444334 2.669847 3.197224 2.409185 2.701046 13 H 4.168964 3.479752 4.045003 3.374548 3.750366 14 H 4.019743 2.773412 2.923188 2.700429 2.548575 15 C 2.775344 2.879489 3.579987 1.388861 2.126112 16 H 2.927143 3.578589 4.432358 2.122409 3.055850 11 12 13 14 15 11 H 0.000000 12 C 3.376062 0.000000 13 H 4.248115 1.076377 0.000000 14 H 3.751371 1.074308 1.800382 0.000000 15 C 2.129240 1.390017 2.127825 2.126064 0.000000 16 H 2.438302 2.123322 2.436694 3.055729 1.075714 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 -0.983292 -1.198380 0.259543 2 1 0 -0.830129 -1.270408 1.320422 3 1 0 -1.321748 -2.115067 -0.192448 4 6 0 -0.965435 1.214722 0.255405 5 1 0 -1.280755 2.136954 -0.201507 6 1 0 -0.806790 1.289755 1.315184 7 6 0 -1.412291 0.011150 -0.276685 8 1 0 -1.812362 0.012465 -1.275410 9 6 0 0.985544 1.196662 -0.255243 10 1 0 0.833218 1.270089 -1.316028 11 1 0 1.319209 2.113088 0.199414 12 6 0 0.960624 -1.212391 -0.259283 13 1 0 1.287009 -2.134892 0.189105 14 1 0 0.809981 -1.278376 -1.320928 15 6 0 1.413322 -0.012648 0.277214 16 1 0 1.811539 -0.018305 1.276490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948176 4.0414709 2.4755039 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 231.8565530009 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000076 -0.000257 0.011325 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=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) = -231.619298718 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.000245228 -0.000731926 -0.000440635 2 1 -0.000136063 -0.000018347 -0.000012468 3 1 -0.000231208 0.000216225 -0.000329575 4 6 0.000409187 -0.000537339 0.000919720 5 1 0.000322378 0.000030711 0.000017821 6 1 0.000358907 -0.000030138 0.000254616 7 6 -0.001070261 0.001278416 0.000422399 8 1 -0.000020022 0.000072276 -0.000377416 9 6 -0.000338795 0.000099834 -0.001832164 10 1 -0.000026706 -0.000049198 0.000217591 11 1 -0.000108948 -0.000017321 0.000172703 12 6 0.001269768 0.000365672 -0.000780074 13 1 0.000183933 -0.000133667 0.000606905 14 1 0.000077980 -0.000062826 0.000408617 15 6 -0.000965096 -0.000529821 0.000517919 16 1 0.000029719 0.000047448 0.000234040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832164 RMS 0.000535993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113312 RMS 0.000245410 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07289 0.00720 0.01184 0.01302 0.01466 Eigenvalues --- 0.01561 0.01908 0.02339 0.02460 0.02671 Eigenvalues --- 0.02793 0.03279 0.03606 0.03841 0.04585 Eigenvalues --- 0.05540 0.06595 0.06683 0.07043 0.07430 Eigenvalues --- 0.07604 0.09071 0.10023 0.12929 0.13444 Eigenvalues --- 0.13634 0.14055 0.19599 0.31992 0.34580 Eigenvalues --- 0.37104 0.37386 0.39084 0.39099 0.39715 Eigenvalues --- 0.39795 0.39908 0.39957 0.40400 0.43551 Eigenvalues --- 0.46947 0.53673 Eigenvectors required to have negative eigenvalues: R10 R4 D17 D16 D40 1 0.46481 -0.43057 -0.25584 -0.24308 -0.21366 D41 R5 D37 R18 R9 1 -0.19125 -0.19047 0.18478 0.15767 -0.15706 RFO step: Lambda0=1.154812830D-05 Lambda=-7.34265907D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00537302 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00003119 RMS(Int)= 0.00002822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00002 0.00000 -0.00010 -0.00010 2.03003 R2 2.03456 -0.00018 0.00000 -0.00129 -0.00128 2.03328 R3 2.62838 -0.00005 0.00000 -0.00331 -0.00331 2.62506 R4 3.80215 -0.00009 0.00000 0.01156 0.01153 3.81368 R5 4.64284 0.00000 0.00000 -0.01094 -0.01094 4.63190 R6 4.98243 -0.00040 0.00000 -0.02974 -0.02973 4.95269 R7 2.03416 -0.00028 0.00000 -0.00132 -0.00132 2.03284 R8 2.02997 -0.00005 0.00000 0.00003 0.00003 2.03000 R9 2.62623 -0.00111 0.00000 -0.00144 -0.00144 2.62479 R10 3.81116 0.00076 0.00000 0.00513 0.00514 3.81631 R11 4.63778 0.00015 0.00000 0.01446 0.01446 4.65224 R12 2.03311 -0.00014 0.00000 -0.00023 -0.00023 2.03289 R13 2.02990 0.00004 0.00000 0.00026 0.00026 2.03016 R14 2.03344 0.00006 0.00000 0.00000 0.00000 2.03344 R15 2.62457 0.00000 0.00000 0.00131 0.00131 2.62588 R16 2.03406 0.00002 0.00000 -0.00036 -0.00036 2.03370 R17 2.03015 0.00005 0.00000 0.00010 0.00010 2.03025 R18 2.62675 0.00089 0.00000 -0.00111 -0.00111 2.62564 R19 2.03281 0.00000 0.00000 0.00018 0.00018 2.03299 A1 1.98483 0.00008 0.00000 0.00215 0.00215 1.98697 A2 2.07487 -0.00036 0.00000 -0.00155 -0.00155 2.07332 A3 1.68749 0.00003 0.00000 0.00170 0.00168 1.68918 A4 1.44145 0.00004 0.00000 0.00238 0.00240 1.44385 A5 2.07328 0.00020 0.00000 0.00397 0.00395 2.07723 A6 1.76149 -0.00019 0.00000 -0.00784 -0.00784 1.75365 A7 1.77689 0.00028 0.00000 -0.00197 -0.00196 1.77493 A8 2.22111 0.00028 0.00000 0.00034 0.00030 2.22142 A9 1.98470 0.00018 0.00000 0.00154 0.00147 1.98617 A10 2.07747 0.00004 0.00000 -0.00125 -0.00129 2.07619 A11 2.07796 -0.00029 0.00000 -0.00833 -0.00834 2.06962 A12 1.67856 0.00022 0.00000 0.01062 0.01063 1.68919 A13 1.77864 0.00012 0.00000 -0.00213 -0.00213 1.77651 A14 2.10173 0.00023 0.00000 0.00095 0.00094 2.10267 A15 2.06422 -0.00017 0.00000 -0.00198 -0.00198 2.06224 A16 2.06453 -0.00007 0.00000 -0.00072 -0.00072 2.06381 A17 1.68328 -0.00001 0.00000 0.00041 0.00042 1.68371 A18 1.75723 0.00002 0.00000 -0.00219 -0.00220 1.75504 A19 1.78103 -0.00039 0.00000 -0.00361 -0.00361 1.77742 A20 1.43486 -0.00001 0.00000 0.00136 0.00135 1.43621 A21 1.52157 0.00006 0.00000 -0.00065 -0.00064 1.52093 A22 2.22639 -0.00045 0.00000 -0.00601 -0.00601 2.22039 A23 1.98560 -0.00006 0.00000 -0.00024 -0.00024 1.98536 A24 2.07350 0.00011 0.00000 0.00051 0.00051 2.07400 A25 2.07609 0.00017 0.00000 0.00278 0.00278 2.07886 A26 1.69086 -0.00008 0.00000 -0.00585 -0.00584 1.68502 A27 1.78147 -0.00036 0.00000 -0.00733 -0.00731 1.77416 A28 1.98399 -0.00002 0.00000 0.00219 0.00204 1.98603 A29 2.07167 0.00033 0.00000 0.00868 0.00855 2.08021 A30 2.07156 -0.00008 0.00000 0.00412 0.00402 2.07558 A31 1.19528 -0.00007 0.00000 0.01181 0.01179 1.20707 A32 2.09815 0.00045 0.00000 0.00395 0.00395 2.10210 A33 2.06546 -0.00019 0.00000 -0.00197 -0.00196 2.06349 A34 2.06526 -0.00027 0.00000 -0.00210 -0.00210 2.06317 D1 0.62933 -0.00005 0.00000 -0.00663 -0.00663 0.62269 D2 -2.86105 -0.00011 0.00000 -0.01238 -0.01238 -2.87343 D3 -3.10864 -0.00017 0.00000 0.00228 0.00230 -3.10634 D4 -0.31583 -0.00023 0.00000 -0.00347 -0.00345 -0.31928 D5 -1.19535 -0.00013 0.00000 -0.00688 -0.00687 -1.20223 D6 1.59746 -0.00019 0.00000 -0.01263 -0.01262 1.58483 D7 -1.17819 0.00001 0.00000 -0.00895 -0.00896 -1.18715 D8 1.61462 -0.00005 0.00000 -0.01470 -0.01471 1.59991 D9 3.01215 0.00000 0.00000 0.00332 0.00333 3.01548 D10 -1.15303 -0.00021 0.00000 0.00380 0.00378 -1.14925 D11 0.99113 -0.00005 0.00000 0.00237 0.00239 0.99352 D12 3.10914 -0.00025 0.00000 0.00285 0.00284 3.11198 D13 -1.15184 -0.00030 0.00000 0.00171 0.00171 -1.15013 D14 0.96618 -0.00051 0.00000 0.00218 0.00216 0.96833 D15 0.81570 0.00005 0.00000 0.00261 0.00259 0.81829 D16 3.09953 -0.00011 0.00000 0.01099 0.01097 3.11050 D17 0.30679 -0.00003 0.00000 0.01698 0.01697 0.32376 D18 -0.62546 -0.00017 0.00000 -0.00337 -0.00336 -0.62882 D19 2.86498 -0.00009 0.00000 0.00262 0.00264 2.86762 D20 1.19073 0.00007 0.00000 0.00506 0.00505 1.19578 D21 -1.60202 0.00015 0.00000 0.01105 0.01106 -1.59096 D22 -3.00238 -0.00009 0.00000 -0.00477 -0.00478 -3.00717 D23 -0.98262 -0.00015 0.00000 -0.00538 -0.00539 -0.98802 D24 1.16330 -0.00010 0.00000 -0.00449 -0.00451 1.15879 D25 1.16070 0.00011 0.00000 0.00122 0.00122 1.16192 D26 -3.10273 0.00005 0.00000 0.00061 0.00061 -3.10212 D27 -0.95681 0.00010 0.00000 0.00149 0.00150 -0.95531 D28 1.18934 -0.00007 0.00000 0.00660 0.00661 1.19594 D29 -1.59854 0.00002 0.00000 0.00741 0.00742 -1.59112 D30 1.16818 -0.00011 0.00000 0.00615 0.00613 1.17431 D31 -1.61970 -0.00002 0.00000 0.00696 0.00695 -1.61275 D32 -0.63239 0.00015 0.00000 0.00817 0.00817 -0.62422 D33 2.86292 0.00023 0.00000 0.00898 0.00898 2.87190 D34 3.10135 -0.00023 0.00000 0.00272 0.00271 3.10406 D35 0.31347 -0.00014 0.00000 0.00353 0.00352 0.31700 D36 -1.41284 0.00011 0.00000 0.01211 0.01211 -1.40073 D37 2.30660 -0.00025 0.00000 -0.01404 -0.01410 2.29250 D38 -1.19515 0.00008 0.00000 -0.00635 -0.00635 -1.20149 D39 1.59277 0.00001 0.00000 -0.00713 -0.00714 1.58564 D40 -3.11321 0.00013 0.00000 0.01054 0.01058 -3.10263 D41 -0.32529 0.00006 0.00000 0.00975 0.00979 -0.31550 D42 0.63522 -0.00028 0.00000 -0.01641 -0.01644 0.61878 D43 -2.86005 -0.00035 0.00000 -0.01719 -0.01723 -2.87727 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.024854 0.001800 NO RMS Displacement 0.005374 0.001200 NO Predicted change in Energy=-3.110411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343965 0.318355 1.888956 2 1 0 1.380475 1.390951 1.935900 3 1 0 2.287896 -0.158137 2.088085 4 6 0 -1.064704 0.240023 1.979233 5 1 0 -1.957395 -0.295149 2.251070 6 1 0 -1.164693 1.307976 2.037970 7 6 0 0.171483 -0.328027 2.259282 8 1 0 0.213931 -1.385504 2.452140 9 6 0 -1.134372 0.104309 -0.034499 10 1 0 -1.177343 -0.968088 -0.082128 11 1 0 -2.076593 0.585032 -0.231995 12 6 0 1.275128 0.170021 -0.122522 13 1 0 2.173823 0.700457 -0.385510 14 1 0 1.373115 -0.898812 -0.169914 15 6 0 0.041976 0.744888 -0.404259 16 1 0 0.006265 1.802525 -0.597905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.075966 1.801735 0.000000 4 C 2.411633 2.702853 3.377914 0.000000 5 H 3.377350 3.752818 4.250627 1.075734 0.000000 6 H 2.700911 2.548565 3.751315 1.074230 1.801055 7 C 1.389124 2.126294 2.130111 1.388980 2.129148 8 H 2.120681 3.055492 2.437272 2.121529 2.438024 9 C 3.144463 3.444180 4.035611 2.019502 2.461861 10 H 3.449217 4.022429 4.168180 2.391951 2.550518 11 H 4.033580 4.159398 4.998383 2.456111 2.637147 12 C 2.018114 2.395594 2.453603 3.145964 4.037267 13 H 2.451094 2.548554 2.620853 4.036343 5.000975 14 H 2.391922 3.110872 2.546367 3.443652 4.161474 15 C 2.671317 2.772240 3.474390 2.675941 3.482806 16 H 3.190091 2.911703 4.032937 3.198441 4.046339 6 7 8 9 10 6 H 0.000000 7 C 2.123876 0.000000 8 H 3.054009 1.075758 0.000000 9 C 2.396844 2.674621 3.197004 0.000000 10 H 3.110537 2.776906 2.921026 1.074314 0.000000 11 H 2.550873 3.477640 4.041546 1.076048 1.800915 12 C 3.451868 2.671904 3.189777 2.412003 2.703985 13 H 4.169895 3.473049 4.030467 3.379757 3.755848 14 H 4.023075 2.769604 2.907875 2.704086 2.552908 15 C 2.781654 2.874433 3.567513 1.389554 2.127157 16 H 2.926356 3.567921 4.416948 2.121890 3.056673 11 12 13 14 15 11 H 0.000000 12 C 3.379091 0.000000 13 H 4.254753 1.076187 0.000000 14 H 3.755813 1.074361 1.801466 0.000000 15 C 2.131564 1.389429 2.132392 2.128051 0.000000 16 H 2.440179 2.121574 2.440896 3.057561 1.075811 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 -0.963217 -1.213831 0.259819 2 1 0 -0.811104 -1.279056 1.321236 3 1 0 -1.277950 -2.138169 -0.192113 4 6 0 -0.988348 1.197663 0.253595 5 1 0 -1.325850 2.112178 -0.201332 6 1 0 -0.844255 1.269287 1.315705 7 6 0 -1.409042 -0.013900 -0.279693 8 1 0 -1.796397 -0.021356 -1.283264 9 6 0 0.966234 1.215331 -0.254034 10 1 0 0.815041 1.286988 -1.315239 11 1 0 1.280094 2.137888 0.202321 12 6 0 0.986778 -1.196578 -0.259803 13 1 0 1.314515 -2.116714 0.191989 14 1 0 0.831445 -1.265862 -1.320616 15 6 0 1.410298 0.011716 0.279798 16 1 0 1.798239 0.012414 1.283228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904554 4.0420472 2.4760326 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 231.8533543478 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000036 0.001235 -0.008947 Ang= 1.04 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) = -231.619301641 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000042516 -0.000515013 0.000373673 2 1 0.000126931 0.000031103 -0.000282768 3 1 0.000025885 -0.000001186 0.000051112 4 6 0.000419127 0.000300686 0.000748155 5 1 -0.000276606 -0.000201110 -0.000475002 6 1 -0.000357143 0.000137613 -0.000568463 7 6 0.000410689 -0.000437343 0.000593032 8 1 -0.000049948 -0.000084049 0.000091969 9 6 -0.000051394 0.000109134 0.000236299 10 1 0.000025882 0.000011977 0.000028019 11 1 0.000159472 0.000148651 -0.000063447 12 6 0.000045145 0.000575813 0.000412485 13 1 -0.000343503 0.000055083 -0.000330607 14 1 -0.000085175 0.000109100 -0.000106863 15 6 -0.000012927 -0.000214449 -0.000638089 16 1 0.000006079 -0.000026010 -0.000069505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748155 RMS 0.000296568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562631 RMS 0.000174367 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07295 0.00546 0.01083 0.01307 0.01449 Eigenvalues --- 0.01605 0.01959 0.02331 0.02524 0.02716 Eigenvalues --- 0.02823 0.03273 0.03605 0.03808 0.05176 Eigenvalues --- 0.05586 0.06587 0.06704 0.07050 0.07448 Eigenvalues --- 0.07618 0.09108 0.09971 0.12767 0.13506 Eigenvalues --- 0.13688 0.14241 0.19517 0.32030 0.34773 Eigenvalues --- 0.37135 0.37435 0.39084 0.39105 0.39721 Eigenvalues --- 0.39796 0.39909 0.39962 0.40400 0.43672 Eigenvalues --- 0.46956 0.53676 Eigenvectors required to have negative eigenvalues: R10 R4 D17 D16 R5 1 0.46189 -0.43848 -0.24289 -0.23606 -0.21150 D40 D37 D41 R11 R9 1 -0.20028 0.18499 -0.17976 0.16111 -0.15912 RFO step: Lambda0=1.616735803D-07 Lambda=-3.31655731D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288581 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00002 0.00000 0.00007 0.00007 2.03010 R2 2.03328 -0.00008 0.00000 0.00033 0.00033 2.03361 R3 2.62506 0.00011 0.00000 0.00022 0.00022 2.62528 R4 3.81368 0.00020 0.00000 -0.00035 -0.00036 3.81332 R5 4.63190 0.00010 0.00000 0.00526 0.00526 4.63716 R6 4.95269 0.00018 0.00000 0.00936 0.00936 4.96206 R7 2.03284 0.00029 0.00000 0.00072 0.00072 2.03357 R8 2.03000 0.00014 0.00000 0.00013 0.00013 2.03013 R9 2.62479 0.00056 0.00000 0.00143 0.00143 2.62622 R10 3.81631 0.00025 0.00000 -0.00345 -0.00344 3.81286 R11 4.65224 -0.00019 0.00000 -0.01177 -0.01177 4.64047 R12 2.03289 0.00010 0.00000 0.00009 0.00009 2.03298 R13 2.03016 -0.00001 0.00000 -0.00011 -0.00011 2.03005 R14 2.03344 -0.00006 0.00000 -0.00006 -0.00006 2.03338 R15 2.62588 -0.00019 0.00000 0.00027 0.00027 2.62615 R16 2.03370 -0.00033 0.00000 -0.00035 -0.00035 2.03335 R17 2.03025 -0.00011 0.00000 -0.00017 -0.00017 2.03008 R18 2.62564 -0.00021 0.00000 -0.00045 -0.00045 2.62519 R19 2.03299 -0.00001 0.00000 -0.00001 -0.00001 2.03298 A1 1.98697 -0.00005 0.00000 -0.00075 -0.00075 1.98622 A2 2.07332 0.00013 0.00000 0.00160 0.00160 2.07492 A3 1.68918 -0.00028 0.00000 -0.00382 -0.00382 1.68536 A4 1.44385 -0.00023 0.00000 -0.00495 -0.00495 1.43890 A5 2.07723 -0.00001 0.00000 0.00011 0.00011 2.07734 A6 1.75365 0.00004 0.00000 0.00058 0.00058 1.75423 A7 1.77493 0.00010 0.00000 0.00137 0.00137 1.77630 A8 2.22142 0.00001 0.00000 0.00037 0.00037 2.22178 A9 1.98617 -0.00012 0.00000 -0.00057 -0.00060 1.98556 A10 2.07619 0.00013 0.00000 0.00161 0.00159 2.07778 A11 2.06962 0.00036 0.00000 0.00460 0.00460 2.07422 A12 1.68919 -0.00049 0.00000 -0.00626 -0.00626 1.68294 A13 1.77651 0.00016 0.00000 0.00159 0.00159 1.77810 A14 2.10267 -0.00040 0.00000 -0.00094 -0.00094 2.10173 A15 2.06224 0.00025 0.00000 0.00103 0.00103 2.06327 A16 2.06381 0.00009 0.00000 -0.00032 -0.00032 2.06349 A17 1.68371 -0.00009 0.00000 -0.00022 -0.00021 1.68349 A18 1.75504 0.00011 0.00000 0.00193 0.00193 1.75697 A19 1.77742 0.00005 0.00000 0.00111 0.00111 1.77853 A20 1.43621 -0.00006 0.00000 -0.00049 -0.00049 1.43572 A21 1.52093 -0.00001 0.00000 0.00038 0.00039 1.52132 A22 2.22039 0.00018 0.00000 0.00304 0.00304 2.22342 A23 1.98536 0.00010 0.00000 0.00057 0.00057 1.98593 A24 2.07400 0.00005 0.00000 0.00010 0.00010 2.07410 A25 2.07886 -0.00018 0.00000 -0.00221 -0.00221 2.07665 A26 1.68502 -0.00010 0.00000 -0.00043 -0.00043 1.68459 A27 1.77416 0.00027 0.00000 0.00290 0.00290 1.77706 A28 1.98603 0.00005 0.00000 0.00050 0.00049 1.98653 A29 2.08021 -0.00014 0.00000 -0.00313 -0.00314 2.07708 A30 2.07558 -0.00004 0.00000 -0.00066 -0.00066 2.07491 A31 1.20707 0.00002 0.00000 -0.00379 -0.00379 1.20327 A32 2.10210 -0.00005 0.00000 -0.00053 -0.00054 2.10156 A33 2.06349 0.00001 0.00000 -0.00008 -0.00007 2.06342 A34 2.06317 0.00001 0.00000 0.00032 0.00033 2.06349 D1 0.62269 0.00006 0.00000 0.00130 0.00130 0.62399 D2 -2.87343 -0.00010 0.00000 0.00054 0.00054 -2.87290 D3 -3.10634 0.00019 0.00000 0.00280 0.00280 -3.10354 D4 -0.31928 0.00002 0.00000 0.00204 0.00204 -0.31724 D5 -1.20223 0.00029 0.00000 0.00444 0.00445 -1.19778 D6 1.58483 0.00013 0.00000 0.00368 0.00368 1.58852 D7 -1.18715 0.00028 0.00000 0.00680 0.00680 -1.18035 D8 1.59991 0.00011 0.00000 0.00604 0.00604 1.60595 D9 3.01548 -0.00001 0.00000 -0.00408 -0.00408 3.01140 D10 -1.14925 -0.00002 0.00000 -0.00416 -0.00416 -1.15341 D11 0.99352 0.00011 0.00000 -0.00242 -0.00242 0.99110 D12 3.11198 0.00010 0.00000 -0.00250 -0.00250 3.10948 D13 -1.15013 0.00007 0.00000 -0.00323 -0.00324 -1.15336 D14 0.96833 0.00006 0.00000 -0.00331 -0.00331 0.96502 D15 0.81829 -0.00004 0.00000 0.00161 0.00161 0.81990 D16 3.11050 -0.00040 0.00000 -0.00611 -0.00611 3.10439 D17 0.32376 -0.00027 0.00000 -0.00561 -0.00562 0.31814 D18 -0.62882 0.00023 0.00000 0.00376 0.00377 -0.62505 D19 2.86762 0.00036 0.00000 0.00426 0.00426 2.87188 D20 1.19578 -0.00013 0.00000 -0.00108 -0.00108 1.19470 D21 -1.59096 0.00000 0.00000 -0.00059 -0.00059 -1.59155 D22 -3.00717 0.00011 0.00000 0.00147 0.00146 -3.00570 D23 -0.98802 0.00021 0.00000 0.00242 0.00241 -0.98561 D24 1.15879 0.00007 0.00000 0.00114 0.00114 1.15993 D25 1.16192 -0.00016 0.00000 -0.00184 -0.00183 1.16009 D26 -3.10212 -0.00006 0.00000 -0.00089 -0.00088 -3.10300 D27 -0.95531 -0.00020 0.00000 -0.00216 -0.00216 -0.95747 D28 1.19594 -0.00014 0.00000 -0.00221 -0.00221 1.19373 D29 -1.59112 -0.00007 0.00000 -0.00138 -0.00138 -1.59250 D30 1.17431 -0.00001 0.00000 -0.00105 -0.00105 1.17326 D31 -1.61275 0.00006 0.00000 -0.00022 -0.00022 -1.61298 D32 -0.62422 -0.00009 0.00000 -0.00268 -0.00268 -0.62691 D33 2.87190 -0.00002 0.00000 -0.00185 -0.00185 2.87004 D34 3.10406 -0.00005 0.00000 -0.00004 -0.00004 3.10402 D35 0.31700 0.00002 0.00000 0.00079 0.00079 0.31778 D36 -1.40073 0.00002 0.00000 -0.00066 -0.00067 -1.40140 D37 2.29250 0.00026 0.00000 0.00530 0.00529 2.29779 D38 -1.20149 0.00017 0.00000 0.00451 0.00451 -1.19699 D39 1.58564 0.00009 0.00000 0.00360 0.00360 1.58923 D40 -3.10263 -0.00004 0.00000 -0.00040 -0.00039 -3.10303 D41 -0.31550 -0.00011 0.00000 -0.00131 -0.00130 -0.31681 D42 0.61878 0.00020 0.00000 0.00556 0.00556 0.62434 D43 -2.87727 0.00013 0.00000 0.00465 0.00465 -2.87262 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.012408 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-1.651237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345183 0.315813 1.890392 2 1 0 1.384394 1.388423 1.935678 3 1 0 2.288880 -0.162029 2.088334 4 6 0 -1.063728 0.240490 1.979694 5 1 0 -1.958658 -0.294288 2.246414 6 1 0 -1.166047 1.308654 2.031404 7 6 0 0.172119 -0.329089 2.261884 8 1 0 0.212621 -1.386367 2.456517 9 6 0 -1.134229 0.104046 -0.032132 10 1 0 -1.176721 -0.968343 -0.079071 11 1 0 -2.076001 0.584810 -0.231485 12 6 0 1.274710 0.172291 -0.121188 13 1 0 2.170885 0.705017 -0.387382 14 1 0 1.374223 -0.896209 -0.170809 15 6 0 0.041225 0.745211 -0.404259 16 1 0 0.004103 1.802391 -0.600087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074282 0.000000 3 H 1.076141 1.801472 0.000000 4 C 2.411743 2.704255 3.378433 0.000000 5 H 3.378512 3.755539 4.252536 1.076116 0.000000 6 H 2.704052 2.553484 3.755353 1.074299 1.801079 7 C 1.389239 2.127409 2.130424 1.389737 2.131117 8 H 2.121465 3.056761 2.438322 2.122048 2.439514 9 C 3.144588 3.444614 4.035449 2.017679 2.455632 10 H 3.447875 4.021551 4.166315 2.390096 2.544339 11 H 4.034752 4.161338 4.999152 2.456128 2.631838 12 C 2.017924 2.392009 2.454037 3.144304 4.034589 13 H 2.453878 2.546021 2.625807 4.035041 4.998862 14 H 2.391316 3.107561 2.545456 3.443886 4.160935 15 C 2.673969 2.773650 3.476789 2.675611 3.479390 16 H 3.195449 2.916621 4.038163 3.199229 4.043645 6 7 8 9 10 6 H 0.000000 7 C 2.127443 0.000000 8 H 3.056891 1.075806 0.000000 9 C 2.389618 2.675194 3.198235 0.000000 10 H 3.104664 2.776344 2.921339 1.074257 0.000000 11 H 2.544138 3.479389 4.043350 1.076016 1.801172 12 C 3.447067 2.673223 3.194059 2.411551 2.704133 13 H 4.165336 3.476068 4.036886 3.378039 3.755217 14 H 4.020465 2.772125 2.914176 2.704085 2.553612 15 C 2.776226 2.877424 3.571699 1.389699 2.127300 16 H 2.921948 3.572438 4.422045 2.121968 3.056595 11 12 13 14 15 11 H 0.000000 12 C 3.377811 0.000000 13 H 4.251447 1.076004 0.000000 14 H 3.755149 1.074270 1.801526 0.000000 15 C 2.130311 1.389192 2.130107 2.127355 0.000000 16 H 2.438280 2.121559 2.438118 3.056787 1.075805 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 -0.978240 -1.203218 0.258914 2 1 0 -0.823863 -1.273005 1.319753 3 1 0 -1.303672 -2.123525 -0.194085 4 6 0 -0.973179 1.208517 0.255448 5 1 0 -1.295252 2.128999 -0.199534 6 1 0 -0.819665 1.280473 1.316284 7 6 0 -1.411393 0.002507 -0.278292 8 1 0 -1.801884 0.001659 -1.280727 9 6 0 0.978765 1.203873 -0.255357 10 1 0 0.826198 1.276865 -1.316217 11 1 0 1.306043 2.122114 0.200201 12 6 0 0.972139 -1.207666 -0.258796 13 1 0 1.293255 -2.129309 0.194242 14 1 0 0.816636 -1.276727 -1.319506 15 6 0 1.411736 -0.004150 0.278007 16 1 0 1.803232 -0.006723 1.280045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918247 4.0405206 2.4750814 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 231.8410148349 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000023 -0.000576 0.005860 Ang= -0.67 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) = -231.619318754 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000168177 -0.000344107 0.000238237 2 1 -0.000026695 -0.000041427 -0.000024502 3 1 -0.000098736 0.000022436 0.000041188 4 6 0.000027904 -0.000001679 0.000023291 5 1 0.000121220 -0.000062080 -0.000045151 6 1 0.000043534 -0.000016782 0.000121115 7 6 -0.000237402 0.000323153 0.000192297 8 1 -0.000014799 0.000008702 0.000054752 9 6 0.000037023 0.000052050 -0.000201856 10 1 0.000002498 -0.000010570 -0.000051518 11 1 -0.000019208 0.000025879 0.000081744 12 6 0.000165215 0.000343193 -0.000259331 13 1 0.000011269 -0.000021764 -0.000076450 14 1 -0.000005195 0.000042893 -0.000012675 15 6 -0.000182105 -0.000314016 -0.000055628 16 1 0.000007300 -0.000005881 -0.000025513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344107 RMS 0.000134626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215994 RMS 0.000059620 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07219 0.00591 0.01036 0.01333 0.01420 Eigenvalues --- 0.01618 0.01888 0.02328 0.02632 0.02657 Eigenvalues --- 0.02809 0.03249 0.03600 0.03824 0.05438 Eigenvalues --- 0.05701 0.06560 0.06743 0.07067 0.07444 Eigenvalues --- 0.07622 0.09195 0.10049 0.12541 0.13533 Eigenvalues --- 0.13737 0.14284 0.19341 0.32098 0.34803 Eigenvalues --- 0.37145 0.37431 0.39084 0.39108 0.39721 Eigenvalues --- 0.39797 0.39912 0.39968 0.40400 0.43740 Eigenvalues --- 0.46966 0.53687 Eigenvectors required to have negative eigenvalues: R10 R4 D17 D16 R5 1 -0.45213 0.45113 0.23679 0.23456 0.22381 D40 D37 D41 R6 R18 1 0.19715 -0.18509 0.17484 0.15752 -0.15745 RFO step: Lambda0=5.567709460D-09 Lambda=-8.10699300D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284739 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 -0.00004 0.00000 -0.00004 -0.00004 2.03006 R2 2.03361 -0.00011 0.00000 -0.00032 -0.00032 2.03329 R3 2.62528 0.00000 0.00000 0.00018 0.00017 2.62546 R4 3.81332 0.00022 0.00000 0.00216 0.00215 3.81547 R5 4.63716 0.00012 0.00000 0.00620 0.00620 4.64336 R6 4.96206 0.00006 0.00000 0.01209 0.01209 4.97415 R7 2.03357 -0.00009 0.00000 -0.00049 -0.00049 2.03308 R8 2.03013 -0.00002 0.00000 -0.00009 -0.00009 2.03004 R9 2.62622 -0.00018 0.00000 -0.00093 -0.00093 2.62529 R10 3.81286 0.00018 0.00000 0.00028 0.00028 3.81315 R11 4.64047 0.00003 0.00000 -0.00409 -0.00409 4.63638 R12 2.03298 0.00000 0.00000 0.00010 0.00010 2.03308 R13 2.03005 0.00001 0.00000 0.00009 0.00009 2.03014 R14 2.03338 0.00001 0.00000 0.00002 0.00002 2.03339 R15 2.62615 -0.00006 0.00000 -0.00030 -0.00030 2.62585 R16 2.03335 -0.00008 0.00000 0.00024 0.00024 2.03359 R17 2.03008 -0.00004 0.00000 0.00006 0.00006 2.03014 R18 2.62519 0.00004 0.00000 0.00049 0.00049 2.62568 R19 2.03298 0.00000 0.00000 0.00009 0.00009 2.03307 A1 1.98622 0.00002 0.00000 0.00002 0.00003 1.98625 A2 2.07492 -0.00007 0.00000 0.00049 0.00049 2.07541 A3 1.68536 -0.00005 0.00000 -0.00193 -0.00193 1.68342 A4 1.43890 -0.00001 0.00000 -0.00353 -0.00352 1.43538 A5 2.07734 0.00004 0.00000 -0.00088 -0.00088 2.07646 A6 1.75423 0.00000 0.00000 0.00100 0.00101 1.75523 A7 1.77630 0.00005 0.00000 0.00151 0.00151 1.77781 A8 2.22178 0.00002 0.00000 0.00061 0.00060 2.22238 A9 1.98556 0.00008 0.00000 0.00151 0.00151 1.98708 A10 2.07778 -0.00008 0.00000 -0.00113 -0.00113 2.07665 A11 2.07422 -0.00003 0.00000 -0.00050 -0.00050 2.07372 A12 1.68294 0.00006 0.00000 0.00264 0.00264 1.68557 A13 1.77810 0.00005 0.00000 0.00017 0.00016 1.77826 A14 2.10173 0.00002 0.00000 0.00152 0.00152 2.10324 A15 2.06327 -0.00001 0.00000 -0.00079 -0.00079 2.06248 A16 2.06349 -0.00003 0.00000 -0.00051 -0.00051 2.06298 A17 1.68349 0.00003 0.00000 0.00233 0.00233 1.68582 A18 1.75697 -0.00004 0.00000 -0.00219 -0.00218 1.75479 A19 1.77853 -0.00002 0.00000 -0.00033 -0.00034 1.77820 A20 1.43572 0.00001 0.00000 0.00193 0.00193 1.43765 A21 1.52132 0.00000 0.00000 -0.00230 -0.00230 1.51902 A22 2.22342 -0.00004 0.00000 0.00020 0.00020 2.22362 A23 1.98593 0.00000 0.00000 0.00002 0.00002 1.98595 A24 2.07410 0.00000 0.00000 -0.00045 -0.00045 2.07365 A25 2.07665 0.00001 0.00000 0.00055 0.00055 2.07721 A26 1.68459 -0.00001 0.00000 0.00020 0.00020 1.68479 A27 1.77706 -0.00002 0.00000 0.00130 0.00129 1.77835 A28 1.98653 -0.00004 0.00000 -0.00129 -0.00129 1.98523 A29 2.07708 0.00013 0.00000 -0.00043 -0.00044 2.07664 A30 2.07491 -0.00007 0.00000 -0.00054 -0.00054 2.07438 A31 1.20327 0.00004 0.00000 -0.00376 -0.00376 1.19951 A32 2.10156 0.00006 0.00000 0.00137 0.00136 2.10292 A33 2.06342 -0.00003 0.00000 -0.00061 -0.00061 2.06281 A34 2.06349 -0.00004 0.00000 -0.00071 -0.00071 2.06278 D1 0.62399 0.00002 0.00000 0.00299 0.00299 0.62698 D2 -2.87290 -0.00003 0.00000 0.00354 0.00354 -2.86936 D3 -3.10354 0.00002 0.00000 0.00233 0.00233 -3.10121 D4 -0.31724 -0.00003 0.00000 0.00288 0.00289 -0.31436 D5 -1.19778 0.00008 0.00000 0.00418 0.00419 -1.19359 D6 1.58852 0.00003 0.00000 0.00474 0.00474 1.59326 D7 -1.18035 0.00008 0.00000 0.00724 0.00724 -1.17311 D8 1.60595 0.00003 0.00000 0.00780 0.00780 1.61374 D9 3.01140 0.00002 0.00000 -0.00674 -0.00674 3.00466 D10 -1.15341 -0.00006 0.00000 -0.00691 -0.00691 -1.16031 D11 0.99110 0.00001 0.00000 -0.00648 -0.00648 0.98462 D12 3.10948 -0.00007 0.00000 -0.00665 -0.00665 3.10283 D13 -1.15336 -0.00006 0.00000 -0.00644 -0.00644 -1.15980 D14 0.96502 -0.00014 0.00000 -0.00660 -0.00660 0.95841 D15 0.81990 -0.00002 0.00000 0.00352 0.00352 0.82341 D16 3.10439 -0.00008 0.00000 -0.00347 -0.00347 3.10091 D17 0.31814 -0.00004 0.00000 -0.00397 -0.00397 0.31416 D18 -0.62505 -0.00011 0.00000 -0.00318 -0.00318 -0.62823 D19 2.87188 -0.00007 0.00000 -0.00368 -0.00368 2.86820 D20 1.19470 -0.00002 0.00000 -0.00010 -0.00010 1.19459 D21 -1.59155 0.00002 0.00000 -0.00060 -0.00060 -1.59216 D22 -3.00570 -0.00001 0.00000 -0.00187 -0.00187 -3.00757 D23 -0.98561 -0.00001 0.00000 -0.00171 -0.00171 -0.98731 D24 1.15993 -0.00002 0.00000 -0.00204 -0.00204 1.15788 D25 1.16009 -0.00001 0.00000 -0.00222 -0.00222 1.15787 D26 -3.10300 -0.00001 0.00000 -0.00205 -0.00206 -3.10506 D27 -0.95747 -0.00002 0.00000 -0.00239 -0.00239 -0.95986 D28 1.19373 -0.00002 0.00000 0.00023 0.00023 1.19396 D29 -1.59250 0.00002 0.00000 0.00025 0.00025 -1.59226 D30 1.17326 -0.00005 0.00000 0.00038 0.00038 1.17363 D31 -1.61298 -0.00001 0.00000 0.00039 0.00039 -1.61259 D32 -0.62691 -0.00005 0.00000 -0.00218 -0.00218 -0.62909 D33 2.87004 0.00000 0.00000 -0.00217 -0.00217 2.86788 D34 3.10402 -0.00008 0.00000 -0.00242 -0.00242 3.10160 D35 0.31778 -0.00004 0.00000 -0.00240 -0.00240 0.31538 D36 -1.40140 -0.00001 0.00000 -0.00024 -0.00025 -1.40164 D37 2.29779 -0.00003 0.00000 0.00389 0.00388 2.30167 D38 -1.19699 0.00008 0.00000 0.00370 0.00370 -1.19329 D39 1.58923 0.00003 0.00000 0.00371 0.00371 1.59294 D40 -3.10303 0.00006 0.00000 -0.00002 -0.00002 -3.10305 D41 -0.31681 0.00001 0.00000 -0.00002 -0.00001 -0.31682 D42 0.62434 0.00002 0.00000 0.00455 0.00455 0.62889 D43 -2.87262 -0.00002 0.00000 0.00456 0.00456 -2.86807 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.010789 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-4.050121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345821 0.313626 1.891433 2 1 0 1.389011 1.386050 1.937040 3 1 0 2.287473 -0.167739 2.089668 4 6 0 -1.063958 0.242451 1.979567 5 1 0 -1.958654 -0.293037 2.244597 6 1 0 -1.165360 1.310611 2.032121 7 6 0 0.170755 -0.327707 2.263122 8 1 0 0.209437 -1.384638 2.460298 9 6 0 -1.134311 0.102338 -0.032163 10 1 0 -1.175674 -0.970118 -0.079692 11 1 0 -2.076854 0.582203 -0.230082 12 6 0 1.275521 0.174760 -0.121621 13 1 0 2.170105 0.709714 -0.389204 14 1 0 1.378158 -0.893341 -0.174090 15 6 0 0.040270 0.744371 -0.404950 16 1 0 0.001218 1.801277 -0.602139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074262 0.000000 3 H 1.075972 1.801329 0.000000 4 C 2.412441 2.706785 3.378234 0.000000 5 H 3.378213 3.757763 4.250799 1.075857 0.000000 6 H 2.705514 2.557253 3.756446 1.074249 1.801708 7 C 1.389332 2.127778 2.129828 1.389244 2.129772 8 H 2.121103 3.056453 2.436481 2.121333 2.436952 9 C 3.145778 3.448598 4.035308 2.017830 2.453466 10 H 3.448373 4.024469 4.164531 2.392353 2.544370 11 H 4.035798 4.165910 4.999100 2.454372 2.627557 12 C 2.019062 2.391274 2.455840 3.145272 4.034564 13 H 2.457159 2.545378 2.632205 4.035910 4.998906 14 H 2.392530 3.106866 2.545182 3.448506 4.164700 15 C 2.676449 2.777728 3.479222 2.675288 3.477357 16 H 3.199838 2.923322 4.043490 3.198397 4.041183 6 7 8 9 10 6 H 0.000000 7 C 2.126653 0.000000 8 H 3.055777 1.075861 0.000000 9 C 2.392103 2.675157 3.198299 0.000000 10 H 3.108310 2.777471 2.922654 1.074306 0.000000 11 H 2.545381 3.477894 4.041501 1.076025 1.801234 12 C 3.447704 2.675814 3.199150 2.412579 2.705709 13 H 4.165239 3.479723 4.043536 3.378690 3.756577 14 H 4.024209 2.778087 2.923573 2.706293 2.556729 15 C 2.777317 2.878365 3.573646 1.389539 2.126920 16 H 2.922496 3.573659 4.424017 2.121484 3.055922 11 12 13 14 15 11 H 0.000000 12 C 3.378785 0.000000 13 H 4.251851 1.076130 0.000000 14 H 3.757323 1.074303 1.800899 0.000000 15 C 2.130515 1.389452 2.130174 2.127285 0.000000 16 H 2.437817 2.121392 2.437400 3.056167 1.075853 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 -0.978470 -1.204894 0.256421 2 1 0 -0.824908 -1.278526 1.317098 3 1 0 -1.303659 -2.123354 -0.200088 4 6 0 -0.973928 1.207542 0.256937 5 1 0 -1.295273 2.127437 -0.199134 6 1 0 -0.821719 1.278725 1.317964 7 6 0 -1.412118 0.002309 -0.277294 8 1 0 -1.804617 0.003010 -1.279003 9 6 0 0.977409 1.204892 -0.256788 10 1 0 0.825648 1.276627 -1.317898 11 1 0 1.302046 2.124300 0.198327 12 6 0 0.974397 -1.207685 -0.256330 13 1 0 1.298152 -2.127549 0.198740 14 1 0 0.822062 -1.280099 -1.317309 15 6 0 1.412287 -0.001890 0.277419 16 1 0 1.804810 -0.002221 1.279110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905227 4.0377012 2.4728973 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 231.7952639280 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000074 -0.000473 Ang= -0.05 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) = -231.619320190 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000027278 -0.000064541 0.000143959 2 1 -0.000060863 -0.000007121 -0.000020586 3 1 0.000040535 0.000016078 0.000032391 4 6 -0.000031515 -0.000014773 -0.000044486 5 1 -0.000101942 0.000034697 0.000169960 6 1 -0.000115815 0.000012280 -0.000139443 7 6 0.000310543 -0.000143174 0.000089967 8 1 -0.000017159 -0.000009171 -0.000073302 9 6 0.000062502 0.000025417 -0.000132337 10 1 -0.000028333 -0.000004906 0.000192182 11 1 0.000038573 0.000028040 -0.000087879 12 6 -0.000065691 -0.000012761 -0.000540497 13 1 -0.000067839 0.000038977 0.000113027 14 1 -0.000050106 -0.000009695 0.000185498 15 6 0.000109443 0.000094349 0.000048989 16 1 0.000004946 0.000016302 0.000062558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540497 RMS 0.000119901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242884 RMS 0.000054368 Search for a saddle point. Step number 12 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07452 0.00362 0.01275 0.01365 0.01463 Eigenvalues --- 0.01652 0.01938 0.02367 0.02670 0.02762 Eigenvalues --- 0.02954 0.03165 0.03620 0.03937 0.05424 Eigenvalues --- 0.05710 0.06457 0.06725 0.07059 0.07449 Eigenvalues --- 0.07630 0.09209 0.09841 0.12391 0.13539 Eigenvalues --- 0.13731 0.14386 0.19271 0.32149 0.34857 Eigenvalues --- 0.37147 0.37381 0.39084 0.39109 0.39719 Eigenvalues --- 0.39797 0.39908 0.39970 0.40400 0.43816 Eigenvalues --- 0.46975 0.53676 Eigenvectors required to have negative eigenvalues: R4 R10 R5 D16 D17 1 -0.46743 0.43832 -0.23833 -0.22584 -0.22364 D40 D41 R6 D37 R11 1 -0.20725 -0.17976 -0.17815 0.17223 0.16005 RFO step: Lambda0=5.025990126D-07 Lambda=-5.24227362D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161403 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00007 -0.00007 2.02999 R2 2.03329 0.00000 0.00000 0.00013 0.00013 2.03342 R3 2.62546 -0.00007 0.00000 0.00013 0.00013 2.62559 R4 3.81547 0.00009 0.00000 -0.00082 -0.00082 3.81466 R5 4.64336 -0.00001 0.00000 -0.00327 -0.00327 4.64009 R6 4.97415 0.00002 0.00000 -0.00070 -0.00070 4.97344 R7 2.03308 0.00004 0.00000 0.00036 0.00036 2.03344 R8 2.03004 0.00002 0.00000 0.00004 0.00004 2.03008 R9 2.62529 0.00024 0.00000 0.00037 0.00037 2.62566 R10 3.81315 -0.00004 0.00000 0.00297 0.00297 3.81612 R11 4.63638 0.00010 0.00000 0.00651 0.00651 4.64289 R12 2.03308 -0.00001 0.00000 0.00002 0.00002 2.03310 R13 2.03014 0.00000 0.00000 -0.00008 -0.00008 2.03007 R14 2.03339 -0.00001 0.00000 0.00002 0.00002 2.03342 R15 2.62585 0.00000 0.00000 -0.00049 -0.00049 2.62536 R16 2.03359 -0.00006 0.00000 -0.00038 -0.00038 2.03322 R17 2.03014 0.00000 0.00000 -0.00012 -0.00012 2.03002 R18 2.62568 -0.00012 0.00000 -0.00024 -0.00024 2.62545 R19 2.03307 0.00000 0.00000 0.00005 0.00005 2.03311 A1 1.98625 0.00001 0.00000 0.00029 0.00029 1.98654 A2 2.07541 -0.00001 0.00000 -0.00037 -0.00037 2.07504 A3 1.68342 -0.00003 0.00000 -0.00061 -0.00061 1.68281 A4 1.43538 -0.00001 0.00000 -0.00154 -0.00154 1.43384 A5 2.07646 0.00000 0.00000 -0.00037 -0.00037 2.07609 A6 1.75523 0.00002 0.00000 0.00055 0.00055 1.75578 A7 1.77781 0.00001 0.00000 0.00084 0.00084 1.77865 A8 2.22238 0.00000 0.00000 0.00116 0.00116 2.22354 A9 1.98708 -0.00007 0.00000 -0.00112 -0.00112 1.98596 A10 2.07665 0.00002 0.00000 0.00009 0.00009 2.07674 A11 2.07372 0.00007 0.00000 0.00175 0.00175 2.07547 A12 1.68557 -0.00010 0.00000 -0.00278 -0.00278 1.68279 A13 1.77826 -0.00001 0.00000 -0.00075 -0.00075 1.77751 A14 2.10324 -0.00007 0.00000 0.00013 0.00012 2.10337 A15 2.06248 0.00006 0.00000 0.00046 0.00046 2.06294 A16 2.06298 0.00000 0.00000 -0.00040 -0.00040 2.06258 A17 1.68582 -0.00010 0.00000 -0.00318 -0.00318 1.68264 A18 1.75479 0.00003 0.00000 0.00056 0.00056 1.75534 A19 1.77820 0.00004 0.00000 -0.00078 -0.00078 1.77742 A20 1.43765 -0.00008 0.00000 -0.00224 -0.00224 1.43541 A21 1.51902 0.00002 0.00000 0.00058 0.00058 1.51959 A22 2.22362 0.00003 0.00000 -0.00152 -0.00152 2.22210 A23 1.98595 0.00002 0.00000 0.00055 0.00054 1.98649 A24 2.07365 0.00005 0.00000 0.00202 0.00202 2.07567 A25 2.07721 -0.00005 0.00000 -0.00065 -0.00065 2.07656 A26 1.68479 -0.00011 0.00000 -0.00336 -0.00336 1.68143 A27 1.77835 0.00003 0.00000 0.00056 0.00056 1.77891 A28 1.98523 0.00004 0.00000 0.00124 0.00123 1.98647 A29 2.07664 -0.00002 0.00000 -0.00019 -0.00019 2.07645 A30 2.07438 0.00004 0.00000 0.00128 0.00127 2.07565 A31 1.19951 0.00005 0.00000 0.00044 0.00044 1.19995 A32 2.10292 -0.00001 0.00000 0.00070 0.00070 2.10362 A33 2.06281 -0.00001 0.00000 -0.00034 -0.00034 2.06247 A34 2.06278 0.00002 0.00000 -0.00015 -0.00015 2.06264 D1 0.62698 0.00000 0.00000 0.00038 0.00038 0.62736 D2 -2.86936 -0.00001 0.00000 0.00086 0.00086 -2.86850 D3 -3.10121 0.00000 0.00000 -0.00035 -0.00035 -3.10156 D4 -0.31436 -0.00001 0.00000 0.00013 0.00013 -0.31422 D5 -1.19359 0.00003 0.00000 0.00072 0.00072 -1.19287 D6 1.59326 0.00002 0.00000 0.00120 0.00120 1.59446 D7 -1.17311 0.00003 0.00000 0.00210 0.00210 -1.17100 D8 1.61374 0.00001 0.00000 0.00258 0.00258 1.61633 D9 3.00466 0.00004 0.00000 -0.00202 -0.00202 3.00264 D10 -1.16031 0.00006 0.00000 -0.00159 -0.00159 -1.16191 D11 0.98462 0.00003 0.00000 -0.00228 -0.00228 0.98234 D12 3.10283 0.00005 0.00000 -0.00185 -0.00185 3.10098 D13 -1.15980 0.00002 0.00000 -0.00239 -0.00239 -1.16218 D14 0.95841 0.00004 0.00000 -0.00196 -0.00196 0.95645 D15 0.82341 -0.00001 0.00000 0.00197 0.00197 0.82539 D16 3.10091 0.00007 0.00000 0.00247 0.00247 3.10338 D17 0.31416 0.00007 0.00000 0.00181 0.00181 0.31598 D18 -0.62823 0.00009 0.00000 0.00342 0.00342 -0.62482 D19 2.86820 0.00009 0.00000 0.00276 0.00276 2.87096 D20 1.19459 -0.00001 0.00000 0.00025 0.00025 1.19484 D21 -1.59216 -0.00001 0.00000 -0.00041 -0.00041 -1.59257 D22 -3.00757 0.00006 0.00000 0.00058 0.00058 -3.00699 D23 -0.98731 0.00005 0.00000 0.00044 0.00044 -0.98687 D24 1.15788 0.00003 0.00000 -0.00034 -0.00034 1.15755 D25 1.15787 0.00001 0.00000 -0.00018 -0.00018 1.15768 D26 -3.10506 0.00001 0.00000 -0.00033 -0.00033 -3.10539 D27 -0.95986 -0.00002 0.00000 -0.00110 -0.00111 -0.96097 D28 1.19396 0.00001 0.00000 0.00054 0.00054 1.19450 D29 -1.59226 0.00000 0.00000 -0.00010 -0.00010 -1.59235 D30 1.17363 0.00004 0.00000 0.00154 0.00154 1.17518 D31 -1.61259 0.00003 0.00000 0.00091 0.00091 -1.61168 D32 -0.62909 0.00009 0.00000 0.00410 0.00410 -0.62498 D33 2.86788 0.00008 0.00000 0.00347 0.00347 2.87135 D34 3.10160 0.00005 0.00000 0.00043 0.00043 3.10203 D35 0.31538 0.00005 0.00000 -0.00020 -0.00020 0.31518 D36 -1.40164 0.00011 0.00000 0.00467 0.00467 -1.39697 D37 2.30167 -0.00001 0.00000 0.00021 0.00021 2.30188 D38 -1.19329 0.00003 0.00000 0.00057 0.00057 -1.19272 D39 1.59294 0.00003 0.00000 0.00116 0.00116 1.59410 D40 -3.10305 0.00006 0.00000 0.00199 0.00199 -3.10106 D41 -0.31682 0.00007 0.00000 0.00258 0.00258 -0.31424 D42 0.62889 -0.00006 0.00000 -0.00265 -0.00265 0.62624 D43 -2.86807 -0.00006 0.00000 -0.00206 -0.00206 -2.87013 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005847 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-2.368886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346247 0.312239 1.890624 2 1 0 1.389965 1.384576 1.936891 3 1 0 2.287531 -0.170032 2.088766 4 6 0 -1.063849 0.242690 1.979986 5 1 0 -1.958936 -0.291294 2.247490 6 1 0 -1.165566 1.310999 2.029229 7 6 0 0.170845 -0.328357 2.262781 8 1 0 0.208477 -1.385279 2.460268 9 6 0 -1.134294 0.101827 -0.033265 10 1 0 -1.175997 -0.970736 -0.077023 11 1 0 -2.076642 0.581795 -0.231929 12 6 0 1.275655 0.175927 -0.122159 13 1 0 2.169435 0.712808 -0.387763 14 1 0 1.380045 -0.892049 -0.172441 15 6 0 0.039957 0.744399 -0.405203 16 1 0 0.000084 1.801308 -0.602349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074224 0.000000 3 H 1.076040 1.801526 0.000000 4 C 2.412755 2.706837 3.378450 0.000000 5 H 3.378734 3.757679 4.251163 1.076048 0.000000 6 H 2.706647 2.558257 3.757776 1.074270 1.801226 7 C 1.389401 2.127580 2.129720 1.389438 2.130159 8 H 2.121458 3.056458 2.436659 2.121266 2.437162 9 C 3.146221 3.449470 4.035568 2.019401 2.456913 10 H 3.446647 4.023370 4.162667 2.390871 2.545191 11 H 4.036591 4.167206 4.999688 2.456280 2.631285 12 C 2.018629 2.390311 2.455966 3.145910 4.036845 13 H 2.455430 2.542216 2.631833 4.035018 4.999623 14 H 2.389077 3.103611 2.541239 3.448651 4.167226 15 C 2.676561 2.778085 3.479606 2.675673 3.479226 16 H 3.200687 2.924581 4.044836 3.198390 4.042070 6 7 8 9 10 6 H 0.000000 7 C 2.127917 0.000000 8 H 3.056747 1.075872 0.000000 9 C 2.391016 2.675868 3.198784 0.000000 10 H 3.105273 2.775124 2.920010 1.074264 0.000000 11 H 2.544531 3.478959 4.042162 1.076038 1.801529 12 C 3.446219 2.676350 3.200807 2.412726 2.706930 13 H 4.161960 3.479047 4.044577 3.378401 3.758030 14 H 4.022550 2.776728 2.923527 2.707224 2.559033 15 C 2.775028 2.878555 3.574193 1.389281 2.127894 16 H 2.919649 3.574018 4.424634 2.121063 3.056691 11 12 13 14 15 11 H 0.000000 12 C 3.378561 0.000000 13 H 4.250955 1.075931 0.000000 14 H 3.758250 1.074242 1.801406 0.000000 15 C 2.129895 1.389326 2.129784 2.127905 0.000000 16 H 2.436640 2.121209 2.436588 3.056678 1.075877 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 -0.978632 -1.204769 0.255726 2 1 0 -0.825155 -1.278914 1.316342 3 1 0 -1.304594 -2.122710 -0.201434 4 6 0 -0.973823 1.207980 0.257937 5 1 0 -1.297131 2.128443 -0.196042 6 1 0 -0.817654 1.279331 1.318397 7 6 0 -1.412329 0.002942 -0.276978 8 1 0 -1.805686 0.004834 -1.278361 9 6 0 0.978560 1.204424 -0.257979 10 1 0 0.822491 1.276661 -1.318388 11 1 0 1.304652 2.123476 0.196846 12 6 0 0.974152 -1.208297 -0.255630 13 1 0 1.296195 -2.127468 0.201581 14 1 0 0.818947 -1.282369 -1.316017 15 6 0 1.412464 -0.002188 0.276733 16 1 0 1.805581 -0.001829 1.278217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900882 4.0368610 2.4722351 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 231.7827848670 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000205 0.000206 Ang= 0.03 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) = -231.619320867 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000022112 0.000047569 0.000091576 2 1 -0.000023043 0.000010204 0.000055712 3 1 0.000019133 0.000068731 -0.000008462 4 6 0.000084538 -0.000027440 0.000189733 5 1 0.000019457 -0.000015507 -0.000052078 6 1 0.000085039 -0.000023057 0.000062392 7 6 -0.000186702 0.000131072 0.000030982 8 1 0.000009330 0.000013568 -0.000039384 9 6 -0.000030871 0.000002158 -0.000059122 10 1 0.000049489 0.000040568 -0.000097539 11 1 0.000003535 -0.000042777 -0.000006133 12 6 0.000058493 -0.000148136 0.000089285 13 1 0.000062858 -0.000020110 -0.000063168 14 1 -0.000071941 0.000011955 -0.000173476 15 6 -0.000064946 -0.000032222 -0.000030619 16 1 0.000007743 -0.000016576 0.000010301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189733 RMS 0.000070329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207999 RMS 0.000044525 Search for a saddle point. Step number 13 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07514 0.00297 0.01161 0.01415 0.01437 Eigenvalues --- 0.01630 0.01967 0.02351 0.02667 0.02823 Eigenvalues --- 0.02971 0.03288 0.03635 0.04427 0.05541 Eigenvalues --- 0.06006 0.06456 0.06734 0.07067 0.07514 Eigenvalues --- 0.07679 0.09210 0.09908 0.12556 0.13571 Eigenvalues --- 0.13742 0.14437 0.19259 0.32272 0.34932 Eigenvalues --- 0.37147 0.37385 0.39086 0.39110 0.39727 Eigenvalues --- 0.39799 0.39913 0.39970 0.40406 0.43884 Eigenvalues --- 0.47003 0.53734 Eigenvectors required to have negative eigenvalues: R4 R10 R5 D16 D17 1 0.46850 -0.44030 0.24784 0.22086 0.21631 D40 R6 D37 R11 D41 1 0.19715 0.17833 -0.17376 -0.17180 0.17044 RFO step: Lambda0=3.612524333D-08 Lambda=-2.51899938D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109031 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R2 2.03342 0.00000 0.00000 -0.00006 -0.00006 2.03336 R3 2.62559 0.00000 0.00000 -0.00009 -0.00009 2.62549 R4 3.81466 0.00011 0.00000 0.00150 0.00150 3.81615 R5 4.64009 0.00006 0.00000 0.00125 0.00125 4.64134 R6 4.97344 0.00000 0.00000 -0.00141 -0.00140 4.97204 R7 2.03344 -0.00002 0.00000 -0.00005 -0.00005 2.03338 R8 2.03008 -0.00003 0.00000 -0.00001 -0.00001 2.03006 R9 2.62566 -0.00021 0.00000 -0.00022 -0.00022 2.62544 R10 3.81612 0.00015 0.00000 0.00079 0.00079 3.81690 R11 4.64289 0.00001 0.00000 -0.00068 -0.00068 4.64221 R12 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R13 2.03007 -0.00004 0.00000 -0.00001 -0.00001 2.03005 R14 2.03342 -0.00002 0.00000 -0.00006 -0.00006 2.03336 R15 2.62536 -0.00006 0.00000 0.00004 0.00004 2.62540 R16 2.03322 0.00004 0.00000 0.00004 0.00004 2.03326 R17 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03004 R18 2.62545 0.00002 0.00000 -0.00002 -0.00002 2.62542 R19 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03307 A1 1.98654 -0.00001 0.00000 -0.00013 -0.00013 1.98641 A2 2.07504 -0.00001 0.00000 -0.00020 -0.00020 2.07483 A3 1.68281 0.00005 0.00000 0.00075 0.00075 1.68356 A4 1.43384 0.00005 0.00000 0.00158 0.00158 1.43542 A5 2.07609 0.00003 0.00000 0.00066 0.00066 2.07675 A6 1.75578 -0.00002 0.00000 -0.00058 -0.00058 1.75520 A7 1.77865 -0.00003 0.00000 -0.00074 -0.00074 1.77791 A8 2.22354 -0.00002 0.00000 -0.00080 -0.00081 2.22274 A9 1.98596 0.00004 0.00000 0.00038 0.00038 1.98633 A10 2.07674 0.00002 0.00000 0.00035 0.00035 2.07710 A11 2.07547 -0.00005 0.00000 -0.00065 -0.00065 2.07481 A12 1.68279 0.00005 0.00000 0.00075 0.00076 1.68355 A13 1.77751 0.00002 0.00000 -0.00005 -0.00005 1.77745 A14 2.10337 0.00004 0.00000 -0.00028 -0.00028 2.10309 A15 2.06294 -0.00005 0.00000 -0.00013 -0.00013 2.06281 A16 2.06258 0.00000 0.00000 0.00023 0.00023 2.06280 A17 1.68264 0.00006 0.00000 0.00117 0.00117 1.68380 A18 1.75534 0.00001 0.00000 -0.00004 -0.00004 1.75530 A19 1.77742 -0.00002 0.00000 -0.00010 -0.00010 1.77732 A20 1.43541 0.00006 0.00000 0.00107 0.00107 1.43649 A21 1.51959 0.00001 0.00000 -0.00008 -0.00008 1.51951 A22 2.22210 -0.00002 0.00000 0.00002 0.00002 2.22212 A23 1.98649 0.00000 0.00000 -0.00006 -0.00006 1.98644 A24 2.07567 -0.00005 0.00000 -0.00086 -0.00086 2.07480 A25 2.07656 0.00003 0.00000 0.00036 0.00036 2.07691 A26 1.68143 0.00011 0.00000 0.00191 0.00191 1.68334 A27 1.77891 -0.00002 0.00000 -0.00078 -0.00078 1.77812 A28 1.98647 -0.00001 0.00000 -0.00016 -0.00016 1.98631 A29 2.07645 0.00003 0.00000 0.00046 0.00046 2.07691 A30 2.07565 -0.00005 0.00000 -0.00086 -0.00086 2.07479 A31 1.19995 0.00003 0.00000 0.00081 0.00081 1.20076 A32 2.10362 -0.00001 0.00000 -0.00041 -0.00041 2.10321 A33 2.06247 0.00001 0.00000 0.00019 0.00019 2.06266 A34 2.06264 -0.00001 0.00000 0.00014 0.00014 2.06278 D1 0.62736 0.00001 0.00000 -0.00107 -0.00107 0.62628 D2 -2.86850 0.00000 0.00000 -0.00160 -0.00160 -2.87010 D3 -3.10156 0.00001 0.00000 -0.00052 -0.00052 -3.10207 D4 -0.31422 -0.00001 0.00000 -0.00105 -0.00105 -0.31527 D5 -1.19287 -0.00002 0.00000 -0.00144 -0.00144 -1.19431 D6 1.59446 -0.00004 0.00000 -0.00197 -0.00197 1.59249 D7 -1.17100 -0.00003 0.00000 -0.00260 -0.00260 -1.17360 D8 1.61633 -0.00005 0.00000 -0.00313 -0.00313 1.61320 D9 3.00264 0.00003 0.00000 0.00259 0.00259 3.00523 D10 -1.16191 0.00001 0.00000 0.00208 0.00208 -1.15983 D11 0.98234 0.00004 0.00000 0.00265 0.00265 0.98499 D12 3.10098 0.00002 0.00000 0.00214 0.00214 3.10311 D13 -1.16218 0.00003 0.00000 0.00242 0.00242 -1.15977 D14 0.95645 0.00001 0.00000 0.00191 0.00191 0.95836 D15 0.82539 0.00000 0.00000 -0.00149 -0.00149 0.82390 D16 3.10338 -0.00007 0.00000 -0.00045 -0.00045 3.10293 D17 0.31598 -0.00004 0.00000 0.00015 0.00015 0.31613 D18 -0.62482 -0.00005 0.00000 -0.00019 -0.00019 -0.62501 D19 2.87096 -0.00002 0.00000 0.00041 0.00041 2.87138 D20 1.19484 0.00000 0.00000 0.00045 0.00045 1.19529 D21 -1.59257 0.00003 0.00000 0.00105 0.00105 -1.59152 D22 -3.00699 -0.00005 0.00000 -0.00057 -0.00057 -3.00756 D23 -0.98687 -0.00004 0.00000 -0.00034 -0.00034 -0.98721 D24 1.15755 -0.00001 0.00000 0.00000 0.00000 1.15754 D25 1.15768 -0.00001 0.00000 -0.00011 -0.00011 1.15758 D26 -3.10539 0.00000 0.00000 0.00013 0.00013 -3.10526 D27 -0.96097 0.00002 0.00000 0.00046 0.00046 -0.96050 D28 1.19450 0.00000 0.00000 0.00053 0.00053 1.19503 D29 -1.59235 0.00001 0.00000 0.00077 0.00077 -1.59158 D30 1.17518 -0.00001 0.00000 0.00030 0.00030 1.17548 D31 -1.61168 0.00000 0.00000 0.00054 0.00054 -1.61113 D32 -0.62498 -0.00004 0.00000 -0.00050 -0.00050 -0.62548 D33 2.87135 -0.00003 0.00000 -0.00026 -0.00026 2.87109 D34 3.10203 0.00000 0.00000 0.00056 0.00056 3.10259 D35 0.31518 0.00002 0.00000 0.00080 0.00080 0.31597 D36 -1.39697 -0.00011 0.00000 -0.00261 -0.00261 -1.39958 D37 2.30188 -0.00005 0.00000 -0.00134 -0.00135 2.30053 D38 -1.19272 -0.00005 0.00000 -0.00153 -0.00153 -1.19424 D39 1.59410 -0.00006 0.00000 -0.00175 -0.00175 1.59235 D40 -3.10106 0.00000 0.00000 -0.00111 -0.00111 -3.10216 D41 -0.31424 -0.00001 0.00000 -0.00133 -0.00133 -0.31557 D42 0.62624 0.00005 0.00000 -0.00003 -0.00003 0.62621 D43 -2.87013 0.00005 0.00000 -0.00026 -0.00026 -2.87039 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004383 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-1.241371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345958 0.313263 1.891178 2 1 0 1.388525 1.385675 1.937230 3 1 0 2.287858 -0.167810 2.089144 4 6 0 -1.063771 0.242552 1.980386 5 1 0 -1.958901 -0.291780 2.246934 6 1 0 -1.165210 1.310834 2.030627 7 6 0 0.170974 -0.328217 2.262949 8 1 0 0.209252 -1.385313 2.459264 9 6 0 -1.134238 0.102031 -0.033306 10 1 0 -1.175607 -0.970476 -0.078525 11 1 0 -2.076622 0.581926 -0.231817 12 6 0 1.275468 0.174896 -0.122263 13 1 0 2.169944 0.710488 -0.388218 14 1 0 1.378192 -0.893205 -0.173460 15 6 0 0.040206 0.744443 -0.404987 16 1 0 0.000929 1.801516 -0.601235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074243 0.000000 3 H 1.076010 1.801442 0.000000 4 C 2.412416 2.705984 3.378408 0.000000 5 H 3.378570 3.756998 4.251497 1.076019 0.000000 6 H 2.705653 2.556538 3.756793 1.074262 1.801418 7 C 1.389351 2.127428 2.130055 1.389321 2.130247 8 H 2.121316 3.056399 2.437192 2.121286 2.437578 9 C 3.146368 3.448925 4.035883 2.019819 2.456553 10 H 3.447609 4.023617 4.163971 2.392292 2.545965 11 H 4.036501 4.166296 4.999765 2.456601 2.630861 12 C 2.019420 2.391710 2.456156 3.146069 4.036338 13 H 2.456092 2.544445 2.631090 4.035611 4.999592 14 H 2.391514 3.106189 2.544223 3.448504 4.166078 15 C 2.676431 2.777612 3.479201 2.675942 3.478918 16 H 3.199394 2.922696 4.043072 3.198238 4.041645 6 7 8 9 10 6 H 0.000000 7 C 2.127404 0.000000 8 H 3.056482 1.075852 0.000000 9 C 2.392066 2.676094 3.198447 0.000000 10 H 3.106928 2.776379 2.920667 1.074257 0.000000 11 H 2.545708 3.479067 4.041926 1.076008 1.801465 12 C 3.447056 2.676241 3.199273 2.412448 2.705838 13 H 4.163469 3.479005 4.042876 3.378431 3.756895 14 H 4.023018 2.777171 2.922298 2.706001 2.556731 15 C 2.775976 2.878469 3.573286 1.389301 2.127375 16 H 2.920162 3.573266 4.423339 2.121178 3.056371 11 12 13 14 15 11 H 0.000000 12 C 3.378488 0.000000 13 H 4.251389 1.075954 0.000000 14 H 3.757013 1.074249 1.801339 0.000000 15 C 2.130107 1.389313 2.130075 2.127370 0.000000 16 H 2.437229 2.121263 2.437281 3.056364 1.075853 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 -0.978666 -1.204754 0.256250 2 1 0 -0.825467 -1.277732 1.317006 3 1 0 -1.303767 -2.123434 -0.199968 4 6 0 -0.974584 1.207658 0.257313 5 1 0 -1.297017 2.128057 -0.197351 6 1 0 -0.820002 1.278800 1.318012 7 6 0 -1.412202 0.002442 -0.277624 8 1 0 -1.803929 0.003555 -1.279625 9 6 0 0.978577 1.204624 -0.257295 10 1 0 0.824490 1.276440 -1.318015 11 1 0 1.304014 2.123801 0.197674 12 6 0 0.974652 -1.207821 -0.256196 13 1 0 1.296767 -2.127581 0.199831 14 1 0 0.820987 -1.280288 -1.316926 15 6 0 1.412223 -0.002057 0.277523 16 1 0 1.803923 -0.002170 1.279536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904243 4.0358704 2.4723678 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 231.7785739072 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000212 -0.000127 Ang= -0.03 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) = -231.619322242 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000001302 -0.000033654 0.000021790 2 1 -0.000017436 0.000004831 -0.000007737 3 1 0.000002786 0.000019639 0.000018347 4 6 0.000022351 -0.000060101 0.000089434 5 1 0.000019531 -0.000005489 0.000000436 6 1 0.000014854 -0.000012754 -0.000007048 7 6 -0.000056548 0.000036860 0.000035359 8 1 -0.000003420 0.000003185 -0.000001397 9 6 0.000031130 0.000050551 -0.000098563 10 1 0.000006832 0.000008887 0.000026774 11 1 0.000002200 -0.000005517 0.000001109 12 6 0.000012615 -0.000037582 -0.000014213 13 1 0.000026372 0.000014910 -0.000032822 14 1 -0.000017704 -0.000005142 -0.000002436 15 6 -0.000049823 0.000020604 -0.000024757 16 1 0.000004958 0.000000773 -0.000004275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098563 RMS 0.000030037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071352 RMS 0.000014973 Search for a saddle point. Step number 14 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 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07632 0.00487 0.01055 0.01331 0.01464 Eigenvalues --- 0.01556 0.01978 0.02291 0.02669 0.02858 Eigenvalues --- 0.02895 0.03321 0.03652 0.04611 0.05551 Eigenvalues --- 0.06038 0.06502 0.06744 0.07062 0.07511 Eigenvalues --- 0.07725 0.09187 0.09942 0.12586 0.13572 Eigenvalues --- 0.13757 0.14442 0.19268 0.32308 0.34980 Eigenvalues --- 0.37155 0.37387 0.39089 0.39112 0.39728 Eigenvalues --- 0.39799 0.39915 0.39971 0.40406 0.43924 Eigenvalues --- 0.47011 0.53724 Eigenvectors required to have negative eigenvalues: R4 R10 R5 D16 D17 1 -0.46095 0.44883 -0.24774 -0.21784 -0.20865 D40 R11 R6 D41 D37 1 -0.19795 0.18406 -0.18261 -0.16973 0.16405 RFO step: Lambda0=1.298540835D-08 Lambda=-3.63379375D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053581 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.62549 0.00001 0.00000 -0.00002 -0.00002 2.62548 R4 3.81615 0.00003 0.00000 0.00109 0.00109 3.81724 R5 4.64134 0.00003 0.00000 0.00130 0.00130 4.64264 R6 4.97204 0.00001 0.00000 0.00036 0.00036 4.97240 R7 2.03338 -0.00003 0.00000 -0.00008 -0.00008 2.03330 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 2.62544 -0.00007 0.00000 -0.00014 -0.00014 2.62530 R10 3.81690 0.00005 0.00000 0.00056 0.00056 3.81747 R11 4.64221 0.00003 0.00000 0.00081 0.00081 4.64302 R12 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R14 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R15 2.62540 -0.00003 0.00000 -0.00002 -0.00002 2.62538 R16 2.03326 0.00002 0.00000 0.00010 0.00010 2.03336 R17 2.03004 0.00000 0.00000 0.00001 0.00001 2.03004 R18 2.62542 0.00003 0.00000 0.00008 0.00008 2.62551 R19 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 A1 1.98641 0.00000 0.00000 0.00003 0.00003 1.98645 A2 2.07483 0.00000 0.00000 -0.00008 -0.00008 2.07476 A3 1.68356 -0.00001 0.00000 -0.00029 -0.00029 1.68327 A4 1.43542 0.00000 0.00000 0.00031 0.00031 1.43573 A5 2.07675 0.00000 0.00000 0.00029 0.00029 2.07704 A6 1.75520 0.00000 0.00000 0.00004 0.00004 1.75524 A7 1.77791 0.00001 0.00000 -0.00020 -0.00020 1.77772 A8 2.22274 0.00001 0.00000 -0.00030 -0.00030 2.22244 A9 1.98633 0.00000 0.00000 0.00011 0.00011 1.98644 A10 2.07710 0.00000 0.00000 0.00014 0.00014 2.07723 A11 2.07481 0.00000 0.00000 -0.00027 -0.00027 2.07454 A12 1.68355 -0.00002 0.00000 -0.00028 -0.00028 1.68327 A13 1.77745 0.00002 0.00000 0.00010 0.00010 1.77755 A14 2.10309 0.00000 0.00000 -0.00022 -0.00022 2.10287 A15 2.06281 0.00000 0.00000 0.00006 0.00006 2.06287 A16 2.06280 0.00000 0.00000 0.00015 0.00015 2.06296 A17 1.68380 -0.00002 0.00000 -0.00063 -0.00063 1.68317 A18 1.75530 0.00000 0.00000 -0.00012 -0.00012 1.75518 A19 1.77732 0.00001 0.00000 0.00016 0.00016 1.77748 A20 1.43649 -0.00001 0.00000 -0.00044 -0.00044 1.43605 A21 1.51951 0.00000 0.00000 -0.00018 -0.00018 1.51933 A22 2.22212 0.00001 0.00000 0.00004 0.00004 2.22216 A23 1.98644 0.00000 0.00000 0.00005 0.00005 1.98649 A24 2.07480 0.00000 0.00000 -0.00009 -0.00009 2.07471 A25 2.07691 0.00000 0.00000 0.00035 0.00035 2.07726 A26 1.68334 0.00000 0.00000 -0.00002 -0.00002 1.68332 A27 1.77812 0.00000 0.00000 -0.00041 -0.00041 1.77771 A28 1.98631 0.00000 0.00000 0.00008 0.00008 1.98639 A29 2.07691 0.00000 0.00000 0.00020 0.00020 2.07712 A30 2.07479 0.00000 0.00000 -0.00012 -0.00012 2.07466 A31 1.20076 0.00001 0.00000 0.00034 0.00034 1.20110 A32 2.10321 -0.00003 0.00000 -0.00038 -0.00038 2.10283 A33 2.06266 0.00002 0.00000 0.00034 0.00034 2.06299 A34 2.06278 0.00001 0.00000 0.00014 0.00014 2.06292 D1 0.62628 0.00000 0.00000 -0.00101 -0.00101 0.62527 D2 -2.87010 -0.00001 0.00000 -0.00097 -0.00097 -2.87107 D3 -3.10207 0.00000 0.00000 -0.00055 -0.00055 -3.10263 D4 -0.31527 -0.00001 0.00000 -0.00052 -0.00052 -0.31579 D5 -1.19431 0.00001 0.00000 -0.00052 -0.00052 -1.19483 D6 1.59249 0.00000 0.00000 -0.00048 -0.00048 1.59201 D7 -1.17360 0.00000 0.00000 -0.00118 -0.00118 -1.17478 D8 1.61320 -0.00001 0.00000 -0.00114 -0.00114 1.61206 D9 3.00523 0.00001 0.00000 0.00154 0.00154 3.00677 D10 -1.15983 0.00002 0.00000 0.00130 0.00130 -1.15853 D11 0.98499 0.00001 0.00000 0.00158 0.00158 0.98657 D12 3.10311 0.00002 0.00000 0.00133 0.00133 3.10445 D13 -1.15977 0.00001 0.00000 0.00132 0.00132 -1.15845 D14 0.95836 0.00001 0.00000 0.00108 0.00108 0.95944 D15 0.82390 -0.00001 0.00000 -0.00109 -0.00109 0.82280 D16 3.10293 -0.00002 0.00000 0.00025 0.00025 3.10318 D17 0.31613 -0.00001 0.00000 0.00023 0.00023 0.31636 D18 -0.62501 -0.00001 0.00000 0.00024 0.00024 -0.62477 D19 2.87138 0.00000 0.00000 0.00022 0.00022 2.87160 D20 1.19529 -0.00003 0.00000 -0.00013 -0.00013 1.19516 D21 -1.59152 -0.00002 0.00000 -0.00015 -0.00015 -1.59167 D22 -3.00756 -0.00001 0.00000 -0.00032 -0.00032 -3.00788 D23 -0.98721 -0.00001 0.00000 -0.00046 -0.00046 -0.98767 D24 1.15754 -0.00001 0.00000 -0.00007 -0.00007 1.15748 D25 1.15758 0.00000 0.00000 0.00003 0.00003 1.15761 D26 -3.10526 0.00000 0.00000 -0.00011 -0.00011 -3.10537 D27 -0.96050 0.00000 0.00000 0.00028 0.00028 -0.96022 D28 1.19503 -0.00002 0.00000 0.00017 0.00017 1.19520 D29 -1.59158 -0.00001 0.00000 -0.00017 -0.00017 -1.59176 D30 1.17548 -0.00001 0.00000 0.00017 0.00017 1.17565 D31 -1.61113 -0.00001 0.00000 -0.00018 -0.00018 -1.61131 D32 -0.62548 0.00000 0.00000 0.00086 0.00086 -0.62462 D33 2.87109 0.00001 0.00000 0.00052 0.00052 2.87161 D34 3.10259 -0.00001 0.00000 0.00028 0.00028 3.10286 D35 0.31597 0.00000 0.00000 -0.00006 -0.00006 0.31591 D36 -1.39958 0.00000 0.00000 -0.00052 -0.00052 -1.40010 D37 2.30053 -0.00001 0.00000 -0.00075 -0.00075 2.29978 D38 -1.19424 0.00000 0.00000 -0.00067 -0.00067 -1.19491 D39 1.59235 0.00000 0.00000 -0.00029 -0.00029 1.59206 D40 -3.10216 0.00001 0.00000 -0.00068 -0.00068 -3.10284 D41 -0.31557 0.00000 0.00000 -0.00030 -0.00030 -0.31587 D42 0.62621 0.00000 0.00000 -0.00099 -0.00099 0.62522 D43 -2.87039 0.00000 0.00000 -0.00061 -0.00061 -2.87100 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001990 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-1.752047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345734 0.313543 1.891428 2 1 0 1.387525 1.386017 1.936894 3 1 0 2.287968 -0.166761 2.089583 4 6 0 -1.063756 0.242145 1.980544 5 1 0 -1.958866 -0.292175 2.247019 6 1 0 -1.165044 1.310412 2.030913 7 6 0 0.170998 -0.328457 2.263048 8 1 0 0.209602 -1.385582 2.459128 9 6 0 -1.134102 0.102435 -0.033508 10 1 0 -1.175274 -0.970074 -0.078497 11 1 0 -2.076629 0.582148 -0.231732 12 6 0 1.275391 0.174565 -0.122553 13 1 0 2.170294 0.709435 -0.388735 14 1 0 1.377244 -0.893639 -0.173382 15 6 0 0.040369 0.744851 -0.405059 16 1 0 0.001503 1.801956 -0.601186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075994 1.801453 0.000000 4 C 2.412195 2.705389 3.378336 0.000000 5 H 3.378420 3.756440 4.251602 1.075978 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801428 7 C 1.389342 2.127378 2.130211 1.389249 2.130234 8 H 2.121346 3.056467 2.437559 2.121315 2.437782 9 C 3.146353 3.447995 4.036156 2.020117 2.456981 10 H 3.447283 4.022550 4.164125 2.391978 2.545896 11 H 4.036400 4.165274 4.999908 2.456761 2.631067 12 C 2.019996 2.391969 2.456698 3.146298 4.036476 13 H 2.456781 2.545397 2.631279 4.036202 5.000039 14 H 2.392013 3.106478 2.545346 3.447881 4.165301 15 C 2.676538 2.776809 3.479365 2.676360 3.479350 16 H 3.199290 2.921628 4.042773 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074242 0.000000 11 H 2.545765 3.479217 4.042219 1.075999 1.801476 12 C 3.447215 2.676529 3.199225 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705289 2.555424 15 C 2.776120 2.878862 3.573647 1.389291 2.127299 16 H 2.920684 3.573685 4.423711 2.121374 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378473 0.000000 13 H 4.251730 1.076007 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121387 2.437702 3.056454 1.075847 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 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909375 4.0346777 2.4721927 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 231.7719351666 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000004 -0.000823 Ang= 0.09 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) = -231.619322390 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000005334 -0.000031092 -0.000008982 2 1 -0.000007944 -0.000007035 0.000012502 3 1 0.000001338 -0.000000175 0.000009407 4 6 0.000004548 0.000008477 0.000068476 5 1 -0.000004561 -0.000021774 -0.000012054 6 1 -0.000011434 0.000001849 0.000004334 7 6 0.000025481 0.000035836 -0.000003151 8 1 -0.000002293 0.000005460 0.000013945 9 6 0.000004992 0.000038659 -0.000030747 10 1 -0.000001678 0.000004379 -0.000019389 11 1 0.000011799 0.000007874 -0.000008146 12 6 -0.000008584 0.000027721 -0.000008727 13 1 -0.000011953 0.000005208 -0.000000679 14 1 -0.000006381 0.000005290 -0.000005073 15 6 0.000007080 -0.000074165 -0.000004468 16 1 -0.000005745 -0.000006511 -0.000007248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074165 RMS 0.000019997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045378 RMS 0.000010018 Search for a saddle point. Step number 15 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 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07711 0.00506 0.00849 0.01337 0.01495 Eigenvalues --- 0.01561 0.02014 0.02279 0.02663 0.02931 Eigenvalues --- 0.03038 0.03328 0.03654 0.04642 0.05562 Eigenvalues --- 0.06012 0.06530 0.06738 0.07046 0.07513 Eigenvalues --- 0.07743 0.09020 0.09923 0.12375 0.13581 Eigenvalues --- 0.13758 0.14416 0.19268 0.32336 0.35014 Eigenvalues --- 0.37158 0.37381 0.39090 0.39110 0.39729 Eigenvalues --- 0.39800 0.39916 0.39971 0.40405 0.43953 Eigenvalues --- 0.47016 0.53673 Eigenvectors required to have negative eigenvalues: R10 R4 R5 D16 D17 1 -0.46119 0.44814 0.23742 0.21631 0.20334 D40 R11 R6 D41 R9 1 0.19929 -0.19897 0.17541 0.16908 0.15972 RFO step: Lambda0=4.667380572D-09 Lambda=-1.28547628D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020391 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R2 2.03333 0.00000 0.00000 0.00004 0.00004 2.03338 R3 2.62548 -0.00002 0.00000 -0.00007 -0.00007 2.62541 R4 3.81724 0.00002 0.00000 0.00075 0.00075 3.81799 R5 4.64264 0.00000 0.00000 0.00077 0.00077 4.64342 R6 4.97240 0.00001 0.00000 0.00130 0.00130 4.97370 R7 2.03330 0.00000 0.00000 0.00004 0.00004 2.03334 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.62530 0.00001 0.00000 0.00005 0.00005 2.62535 R10 3.81747 0.00005 0.00000 0.00078 0.00078 3.81825 R11 4.64302 0.00001 0.00000 0.00057 0.00057 4.64359 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.03002 0.00000 0.00000 -0.00002 -0.00002 2.03001 R14 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R15 2.62538 -0.00004 0.00000 -0.00013 -0.00013 2.62525 R16 2.03336 -0.00001 0.00000 -0.00001 -0.00001 2.03334 R17 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R18 2.62551 -0.00003 0.00000 -0.00016 -0.00016 2.62535 R19 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 A1 1.98645 0.00000 0.00000 0.00004 0.00004 1.98648 A2 2.07476 -0.00001 0.00000 -0.00013 -0.00013 2.07462 A3 1.68327 0.00001 0.00000 0.00011 0.00011 1.68338 A4 1.43573 0.00001 0.00000 0.00008 0.00008 1.43582 A5 2.07704 0.00001 0.00000 0.00003 0.00003 2.07707 A6 1.75524 0.00000 0.00000 0.00016 0.00016 1.75540 A7 1.77772 0.00000 0.00000 -0.00015 -0.00015 1.77757 A8 2.22244 0.00000 0.00000 -0.00024 -0.00024 2.22220 A9 1.98644 0.00000 0.00000 0.00004 0.00004 1.98647 A10 2.07723 0.00001 0.00000 0.00002 0.00002 2.07726 A11 2.07454 0.00000 0.00000 0.00017 0.00017 2.07472 A12 1.68327 0.00000 0.00000 -0.00013 -0.00013 1.68314 A13 1.77755 -0.00001 0.00000 -0.00018 -0.00018 1.77737 A14 2.10287 0.00000 0.00000 0.00024 0.00024 2.10311 A15 2.06287 0.00000 0.00000 -0.00002 -0.00002 2.06285 A16 2.06296 0.00000 0.00000 -0.00010 -0.00010 2.06285 A17 1.68317 0.00001 0.00000 0.00016 0.00016 1.68333 A18 1.75518 0.00001 0.00000 0.00023 0.00023 1.75541 A19 1.77748 0.00000 0.00000 -0.00012 -0.00012 1.77736 A20 1.43605 0.00001 0.00000 0.00009 0.00009 1.43613 A21 1.51933 0.00001 0.00000 0.00039 0.00039 1.51971 A22 2.22216 0.00000 0.00000 -0.00017 -0.00017 2.22200 A23 1.98649 0.00000 0.00000 0.00009 0.00009 1.98658 A24 2.07471 -0.00001 0.00000 -0.00004 -0.00004 2.07467 A25 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07708 A26 1.68332 0.00000 0.00000 0.00001 0.00001 1.68333 A27 1.77771 0.00001 0.00000 -0.00013 -0.00013 1.77759 A28 1.98639 0.00001 0.00000 0.00020 0.00020 1.98659 A29 2.07712 0.00000 0.00000 -0.00015 -0.00015 2.07697 A30 2.07466 -0.00001 0.00000 -0.00001 -0.00001 2.07465 A31 1.20110 0.00001 0.00000 -0.00011 -0.00011 1.20100 A32 2.10283 0.00002 0.00000 0.00027 0.00027 2.10309 A33 2.06299 -0.00001 0.00000 -0.00013 -0.00013 2.06286 A34 2.06292 0.00000 0.00000 -0.00005 -0.00005 2.06287 D1 0.62527 0.00001 0.00000 -0.00017 -0.00017 0.62510 D2 -2.87107 0.00000 0.00000 0.00016 0.00016 -2.87091 D3 -3.10263 0.00000 0.00000 -0.00028 -0.00028 -3.10290 D4 -0.31579 -0.00001 0.00000 0.00006 0.00006 -0.31573 D5 -1.19483 0.00000 0.00000 -0.00016 -0.00016 -1.19499 D6 1.59201 0.00000 0.00000 0.00017 0.00017 1.59218 D7 -1.17478 0.00001 0.00000 0.00001 0.00001 -1.17477 D8 1.61206 0.00001 0.00000 0.00034 0.00034 1.61240 D9 3.00677 0.00001 0.00000 0.00004 0.00004 3.00682 D10 -1.15853 0.00000 0.00000 0.00000 0.00000 -1.15853 D11 0.98657 0.00000 0.00000 -0.00006 -0.00006 0.98651 D12 3.10445 0.00000 0.00000 -0.00010 -0.00010 3.10435 D13 -1.15845 -0.00001 0.00000 -0.00010 -0.00010 -1.15855 D14 0.95944 -0.00001 0.00000 -0.00014 -0.00014 0.95929 D15 0.82280 0.00000 0.00000 0.00020 0.00020 0.82300 D16 3.10318 -0.00003 0.00000 -0.00008 -0.00008 3.10309 D17 0.31636 -0.00002 0.00000 -0.00044 -0.00044 0.31592 D18 -0.62477 0.00000 0.00000 0.00035 0.00035 -0.62442 D19 2.87160 0.00000 0.00000 0.00000 0.00000 2.87160 D20 1.19516 0.00000 0.00000 0.00014 0.00014 1.19530 D21 -1.59167 0.00000 0.00000 -0.00021 -0.00021 -1.59187 D22 -3.00788 0.00000 0.00000 0.00025 0.00025 -3.00763 D23 -0.98767 0.00001 0.00000 0.00043 0.00043 -0.98724 D24 1.15748 0.00001 0.00000 0.00028 0.00028 1.15775 D25 1.15761 0.00000 0.00000 0.00015 0.00015 1.15776 D26 -3.10537 0.00001 0.00000 0.00034 0.00034 -3.10503 D27 -0.96022 0.00001 0.00000 0.00018 0.00018 -0.96004 D28 1.19520 -0.00001 0.00000 0.00018 0.00018 1.19538 D29 -1.59176 0.00000 0.00000 -0.00008 -0.00008 -1.59183 D30 1.17565 -0.00001 0.00000 0.00004 0.00004 1.17569 D31 -1.61131 -0.00001 0.00000 -0.00021 -0.00021 -1.61152 D32 -0.62462 -0.00001 0.00000 0.00008 0.00008 -0.62454 D33 2.87161 -0.00001 0.00000 -0.00018 -0.00018 2.87143 D34 3.10286 0.00000 0.00000 0.00030 0.00030 3.10317 D35 0.31591 0.00000 0.00000 0.00005 0.00005 0.31595 D36 -1.40010 0.00000 0.00000 -0.00012 -0.00012 -1.40022 D37 2.29978 0.00000 0.00000 -0.00019 -0.00019 2.29959 D38 -1.19491 0.00000 0.00000 -0.00018 -0.00018 -1.19509 D39 1.59206 0.00000 0.00000 0.00006 0.00006 1.59212 D40 -3.10284 0.00001 0.00000 -0.00011 -0.00011 -3.10295 D41 -0.31587 0.00000 0.00000 0.00013 0.00013 -0.31574 D42 0.62522 0.00001 0.00000 -0.00025 -0.00025 0.62496 D43 -2.87100 0.00000 0.00000 -0.00001 -0.00001 -2.87101 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-6.193887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.02 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4568 -DE/DX = 0.0 ! ! R6 R(3,13) 2.6313 -DE/DX = 0.0 ! ! R7 R(4,5) 1.076 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3892 -DE/DX = 0.0 ! ! R10 R(4,9) 2.0201 -DE/DX = 0.0 ! ! R11 R(5,9) 2.457 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,15) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.076 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R18 R(12,15) 1.3894 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8748 -DE/DX = 0.0 ! ! A3 A(2,1,12) 96.4444 -DE/DX = 0.0 ! ! A4 A(2,1,13) 82.2615 -DE/DX = 0.0 ! ! A5 A(3,1,7) 119.0057 -DE/DX = 0.0 ! ! A6 A(3,1,12) 100.5676 -DE/DX = 0.0 ! ! A7 A(7,1,12) 101.8556 -DE/DX = 0.0 ! ! A8 A(7,1,13) 127.3365 -DE/DX = 0.0 ! ! A9 A(5,4,6) 113.8146 -DE/DX = 0.0 ! ! A10 A(5,4,7) 119.0168 -DE/DX = 0.0 ! ! A11 A(6,4,7) 118.8626 -DE/DX = 0.0 ! ! A12 A(6,4,9) 96.4444 -DE/DX = 0.0 ! ! A13 A(7,4,9) 101.8461 -DE/DX = 0.0 ! ! A14 A(1,7,4) 120.4855 -DE/DX = 0.0 ! ! A15 A(1,7,8) 118.194 -DE/DX = 0.0 ! ! A16 A(4,7,8) 118.1988 -DE/DX = 0.0 ! ! A17 A(4,9,10) 96.4385 -DE/DX = 0.0 ! ! A18 A(4,9,11) 100.5643 -DE/DX = 0.0 ! ! A19 A(4,9,15) 101.8423 -DE/DX = 0.0 ! ! A20 A(5,9,10) 82.2794 -DE/DX = 0.0 ! ! A21 A(5,9,11) 87.051 -DE/DX = 0.0 ! ! A22 A(5,9,15) 127.3206 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.8174 -DE/DX = 0.0 ! ! A24 A(10,9,15) 118.8724 -DE/DX = 0.0 ! ! A25 A(11,9,15) 119.0182 -DE/DX = 0.0 ! ! A26 A(1,12,14) 96.4472 -DE/DX = 0.0 ! ! A27 A(1,12,15) 101.8555 -DE/DX = 0.0 ! ! A28 A(13,12,14) 113.8116 -DE/DX = 0.0 ! ! A29 A(13,12,15) 119.01 -DE/DX = 0.0 ! ! A30 A(14,12,15) 118.8695 -DE/DX = 0.0 ! ! A31 A(3,13,12) 68.818 -DE/DX = 0.0 ! ! A32 A(9,15,12) 120.4831 -DE/DX = 0.0 ! ! A33 A(9,15,16) 118.2009 -DE/DX = 0.0 ! ! A34 A(12,15,16) 118.1965 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 35.8255 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -164.5004 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.7673 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -18.0933 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -68.4587 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 91.2153 -DE/DX = 0.0 ! ! D7 D(13,1,7,4) -67.31 -DE/DX = 0.0 ! ! D8 D(13,1,7,8) 92.3641 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) 172.2754 -DE/DX = 0.0 ! ! D10 D(2,1,12,15) -66.3789 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.526 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.8717 -DE/DX = 0.0 ! ! D13 D(7,1,12,14) -66.3741 -DE/DX = 0.0 ! ! D14 D(7,1,12,15) 54.9716 -DE/DX = 0.0 ! ! D15 D(12,3,13,1) 47.1431 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.7991 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 18.126 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -35.7966 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 164.5303 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 68.4773 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -91.1957 -DE/DX = 0.0 ! ! D22 D(6,4,9,10) -172.3389 -DE/DX = 0.0 ! ! D23 D(6,4,9,11) -56.5892 -DE/DX = 0.0 ! ! D24 D(6,4,9,15) 66.3185 -DE/DX = 0.0 ! ! D25 D(7,4,9,10) 66.3259 -DE/DX = 0.0 ! ! D26 D(7,4,9,11) -177.9244 -DE/DX = 0.0 ! ! D27 D(7,4,9,15) -55.0167 -DE/DX = 0.0 ! ! D28 D(4,9,15,12) 68.4799 -DE/DX = 0.0 ! ! D29 D(4,9,15,16) -91.2009 -DE/DX = 0.0 ! ! D30 D(5,9,15,12) 67.3595 -DE/DX = 0.0 ! ! D31 D(5,9,15,16) -92.3213 -DE/DX = 0.0 ! ! D32 D(10,9,15,12) -35.788 -DE/DX = 0.0 ! ! D33 D(10,9,15,16) 164.5312 -DE/DX = 0.0 ! ! D34 D(11,9,15,12) 177.781 -DE/DX = 0.0 ! ! D35 D(11,9,15,16) 18.1002 -DE/DX = 0.0 ! ! D36 D(14,12,13,3) -80.2196 -DE/DX = 0.0 ! ! D37 D(15,12,13,3) 131.7679 -DE/DX = 0.0 ! ! D38 D(1,12,15,9) -68.4633 -DE/DX = 0.0 ! ! D39 D(1,12,15,16) 91.2184 -DE/DX = 0.0 ! ! D40 D(13,12,15,9) -177.7798 -DE/DX = 0.0 ! ! D41 D(13,12,15,16) -18.0981 -DE/DX = 0.0 ! ! D42 D(14,12,15,9) 35.8223 -DE/DX = 0.0 ! ! D43 D(14,12,15,16) -164.496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345734 0.313543 1.891428 2 1 0 1.387525 1.386017 1.936894 3 1 0 2.287968 -0.166761 2.089583 4 6 0 -1.063756 0.242145 1.980544 5 1 0 -1.958866 -0.292175 2.247019 6 1 0 -1.165044 1.310412 2.030913 7 6 0 0.170998 -0.328457 2.263048 8 1 0 0.209602 -1.385582 2.459128 9 6 0 -1.134102 0.102435 -0.033508 10 1 0 -1.175274 -0.970074 -0.078497 11 1 0 -2.076629 0.582148 -0.231732 12 6 0 1.275391 0.174565 -0.122553 13 1 0 2.170294 0.709435 -0.388735 14 1 0 1.377244 -0.893639 -0.173382 15 6 0 0.040369 0.744851 -0.405059 16 1 0 0.001503 1.801956 -0.601186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075994 1.801453 0.000000 4 C 2.412195 2.705389 3.378336 0.000000 5 H 3.378420 3.756440 4.251602 1.075978 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801428 7 C 1.389342 2.127378 2.130211 1.389249 2.130234 8 H 2.121346 3.056467 2.437559 2.121315 2.437782 9 C 3.146353 3.447995 4.036156 2.020117 2.456981 10 H 3.447283 4.022550 4.164125 2.391978 2.545896 11 H 4.036400 4.165274 4.999908 2.456761 2.631067 12 C 2.019996 2.391969 2.456698 3.146298 4.036476 13 H 2.456781 2.545397 2.631279 4.036202 5.000039 14 H 2.392013 3.106478 2.545346 3.447881 4.165301 15 C 2.676538 2.776809 3.479365 2.676360 3.479350 16 H 3.199290 2.921628 4.042773 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074242 0.000000 11 H 2.545765 3.479217 4.042219 1.075999 1.801476 12 C 3.447215 2.676529 3.199225 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705289 2.555424 15 C 2.776120 2.878862 3.573647 1.389291 2.127299 16 H 2.920684 3.573685 4.423711 2.121374 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378473 0.000000 13 H 4.251730 1.076007 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121387 2.437702 3.056454 1.075847 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 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909375 4.0346777 2.4721927 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10058 -1.03223 -0.95525 -0.87199 Alpha occ. eigenvalues -- -0.76462 -0.74768 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47905 -0.33718 -0.28100 Alpha virt. eigenvalues -- 0.14409 0.20690 0.28004 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41866 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57311 0.57348 0.88002 0.88850 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12124 1.14703 1.20026 Alpha virt. eigenvalues -- 1.26125 1.28943 1.29570 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40633 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45982 1.48868 1.61256 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77713 1.95864 2.00075 2.28232 2.30841 Alpha virt. eigenvalues -- 2.75458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373335 0.397083 0.387636 -0.112921 0.003386 0.000552 2 H 0.397083 0.474401 -0.024077 0.000553 -0.000042 0.001857 3 H 0.387636 -0.024077 0.471763 0.003388 -0.000062 -0.000042 4 C -0.112921 0.000553 0.003388 5.373420 0.387645 0.397095 5 H 0.003386 -0.000042 -0.000062 0.387645 0.471714 -0.024077 6 H 0.000552 0.001857 -0.000042 0.397095 -0.024077 0.474425 7 C 0.438428 -0.049713 -0.044474 0.438484 -0.044458 -0.049748 8 H -0.042368 0.002273 -0.002377 -0.042371 -0.002376 0.002275 9 C -0.018451 0.000461 0.000187 0.093208 -0.010553 -0.021024 10 H 0.000461 -0.000005 -0.000011 -0.021027 -0.000563 0.000961 11 H 0.000187 -0.000011 0.000000 -0.010559 -0.000293 -0.000563 12 C 0.093350 -0.021029 -0.010566 -0.018451 0.000187 0.000462 13 H -0.010566 -0.000564 -0.000293 0.000187 0.000000 -0.000011 14 H -0.021028 0.000960 -0.000564 0.000461 -0.000011 -0.000005 15 C -0.055864 -0.006391 0.001085 -0.055884 0.001084 -0.006400 16 H 0.000218 0.000398 -0.000016 0.000214 -0.000016 0.000399 7 8 9 10 11 12 1 C 0.438428 -0.042368 -0.018451 0.000461 0.000187 0.093350 2 H -0.049713 0.002273 0.000461 -0.000005 -0.000011 -0.021029 3 H -0.044474 -0.002377 0.000187 -0.000011 0.000000 -0.010566 4 C 0.438484 -0.042371 0.093208 -0.021027 -0.010559 -0.018451 5 H -0.044458 -0.002376 -0.010553 -0.000563 -0.000293 0.000187 6 H -0.049748 0.002275 -0.021024 0.000961 -0.000563 0.000462 7 C 5.303853 0.407688 -0.055879 -0.006401 0.001084 -0.055865 8 H 0.407688 0.468724 0.000214 0.000400 -0.000016 0.000218 9 C -0.055879 0.000214 5.373366 0.397093 0.387636 -0.112918 10 H -0.006401 0.000400 0.397093 0.474387 -0.024072 0.000554 11 H 0.001084 -0.000016 0.387636 -0.024072 0.471711 0.003386 12 C -0.055865 0.000218 -0.112918 0.000554 0.003386 5.373338 13 H 0.001085 -0.000016 0.003387 -0.000042 -0.000062 0.387634 14 H -0.006391 0.000398 0.000553 0.001856 -0.000042 0.397083 15 C -0.052698 0.000010 0.438512 -0.049726 -0.044456 0.438410 16 H 0.000010 0.000004 -0.042360 0.002273 -0.002374 -0.042361 13 14 15 16 1 C -0.010566 -0.021028 -0.055864 0.000218 2 H -0.000564 0.000960 -0.006391 0.000398 3 H -0.000293 -0.000564 0.001085 -0.000016 4 C 0.000187 0.000461 -0.055884 0.000214 5 H 0.000000 -0.000011 0.001084 -0.000016 6 H -0.000011 -0.000005 -0.006400 0.000399 7 C 0.001085 -0.006391 -0.052698 0.000010 8 H -0.000016 0.000398 0.000010 0.000004 9 C 0.003387 0.000553 0.438512 -0.042360 10 H -0.000042 0.001856 -0.049726 0.002273 11 H -0.000062 -0.000042 -0.044456 -0.002374 12 C 0.387634 0.397083 0.438410 -0.042361 13 H 0.471761 -0.024081 -0.044463 -0.002376 14 H -0.024081 0.474415 -0.049723 0.002273 15 C -0.044463 -0.049723 5.303849 0.407685 16 H -0.002376 0.002273 0.407685 0.468696 Mulliken charges: 1 1 C -0.433440 2 H 0.223847 3 H 0.218424 4 C -0.433441 5 H 0.218436 6 H 0.223845 7 C -0.225006 8 H 0.207321 9 C -0.433430 10 H 0.223861 11 H 0.218446 12 C -0.433431 13 H 0.218420 14 H 0.223845 15 C -0.225031 16 H 0.207334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 4 C 0.008840 7 C -0.017685 9 C 0.008877 12 C 0.008834 15 C -0.017697 Electronic spatial extent (au): = 569.8052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6416 ZZ= -36.8764 XY= -0.0007 XZ= 2.0253 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3238 ZZ= 2.0891 XY= -0.0007 XZ= 2.0253 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0048 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0012 XXZ= 0.0005 XZZ= 0.0002 YZZ= -0.0021 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5524 YYYY= -308.1760 ZZZZ= -86.5078 XXXY= -0.0055 XXXZ= 13.2299 YYYX= -0.0040 YYYZ= 0.0015 ZZZX= 2.6577 ZZZY= -0.0008 XXYY= -111.4618 XXZZ= -73.4511 YYZZ= -68.8288 XXYZ= 0.0008 YYXZ= 4.0232 ZZXY= 0.0003 N-N= 2.317719351666D+02 E-N=-1.001884700725D+03 KE= 2.312269013827D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|HD1311|07-Feb-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,1.3457344826,0.3135433484,1.8914280174|H,1.38752507 22,1.3860173771,1.9368940712|H,2.2879684758,-0.166761193,2.0895834132| C,-1.0637559742,0.2421452355,1.9805435655|H,-1.9588661966,-0.292174800 1,2.247018515|H,-1.1650438611,1.3104124067,2.0309133664|C,0.1709982614 ,-0.3284569289,2.2630476956|H,0.2096016646,-1.3855816472,2.4591279797| C,-1.1341020285,0.1024351804,-0.0335083744|H,-1.1752741005,-0.97007414 95,-0.078496903|H,-2.0766288658,0.5821483533,-0.2317317515|C,1.2753911 463,0.174564976,-0.1225533106|H,2.1702944806,0.7094348699,-0.388735370 4|H,1.3772437121,-0.8936391879,-0.1733822515|C,0.0403689964,0.74485109 23,-0.4050589841|H,0.0015031748,1.8019558869,-0.6011860886||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.249e-009|RMSF=2.000e-0 05|Dipole=-0.0001219,-0.0000089,-0.0000019|Quadrupole=2.4621346,1.9118 076,-4.3739422,0.0027893,-0.2423381,-0.3764908|PG=C01 [X(C6H10)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 07 15:38:21 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3457344826,0.3135433484,1.8914280174 H,0,1.3875250722,1.3860173771,1.9368940712 H,0,2.2879684758,-0.166761193,2.0895834132 C,0,-1.0637559742,0.2421452355,1.9805435655 H,0,-1.9588661966,-0.2921748001,2.247018515 H,0,-1.1650438611,1.3104124067,2.0309133664 C,0,0.1709982614,-0.3284569289,2.2630476956 H,0,0.2096016646,-1.3855816472,2.4591279797 C,0,-1.1341020285,0.1024351804,-0.0335083744 H,0,-1.1752741005,-0.9700741495,-0.078496903 H,0,-2.0766288658,0.5821483533,-0.2317317515 C,0,1.2753911463,0.174564976,-0.1225533106 H,0,2.1702944806,0.7094348699,-0.3887353704 H,0,1.3772437121,-0.8936391879,-0.1733822515 C,0,0.0403689964,0.7448510923,-0.4050589841 H,0,0.0015031748,1.8019558869,-0.6011860886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.02 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.4568 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.6313 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.0201 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.457 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.3894 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0758 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8748 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 96.4444 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 82.2615 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 119.0057 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 100.5676 calculate D2E/DX2 analytically ! ! A7 A(7,1,12) 101.8556 calculate D2E/DX2 analytically ! ! A8 A(7,1,13) 127.3365 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 113.8146 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 119.0168 calculate D2E/DX2 analytically ! ! A11 A(6,4,7) 118.8626 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 96.4444 calculate D2E/DX2 analytically ! ! A13 A(7,4,9) 101.8461 calculate D2E/DX2 analytically ! ! A14 A(1,7,4) 120.4855 calculate D2E/DX2 analytically ! ! A15 A(1,7,8) 118.194 calculate D2E/DX2 analytically ! ! A16 A(4,7,8) 118.1988 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 96.4385 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 100.5643 calculate D2E/DX2 analytically ! ! A19 A(4,9,15) 101.8423 calculate D2E/DX2 analytically ! ! A20 A(5,9,10) 82.2794 calculate D2E/DX2 analytically ! ! A21 A(5,9,11) 87.051 calculate D2E/DX2 analytically ! ! A22 A(5,9,15) 127.3206 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 113.8174 calculate D2E/DX2 analytically ! ! A24 A(10,9,15) 118.8724 calculate D2E/DX2 analytically ! ! A25 A(11,9,15) 119.0182 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 96.4472 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 101.8555 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 113.8116 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 119.01 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 118.8695 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 68.818 calculate D2E/DX2 analytically ! ! A32 A(9,15,12) 120.4831 calculate D2E/DX2 analytically ! ! A33 A(9,15,16) 118.2009 calculate D2E/DX2 analytically ! ! A34 A(12,15,16) 118.1965 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 35.8255 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -164.5004 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -177.7673 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -18.0933 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -68.4587 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 91.2153 calculate D2E/DX2 analytically ! ! D7 D(13,1,7,4) -67.31 calculate D2E/DX2 analytically ! ! D8 D(13,1,7,8) 92.3641 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) 172.2754 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,15) -66.3789 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 56.526 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) 177.8717 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,14) -66.3741 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,15) 54.9716 calculate D2E/DX2 analytically ! ! D15 D(12,3,13,1) 47.1431 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 177.7991 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) 18.126 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) -35.7966 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 164.5303 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 68.4773 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -91.1957 calculate D2E/DX2 analytically ! ! D22 D(6,4,9,10) -172.3389 calculate D2E/DX2 analytically ! ! D23 D(6,4,9,11) -56.5892 calculate D2E/DX2 analytically ! ! D24 D(6,4,9,15) 66.3185 calculate D2E/DX2 analytically ! ! D25 D(7,4,9,10) 66.3259 calculate D2E/DX2 analytically ! ! D26 D(7,4,9,11) -177.9244 calculate D2E/DX2 analytically ! ! D27 D(7,4,9,15) -55.0167 calculate D2E/DX2 analytically ! ! D28 D(4,9,15,12) 68.4799 calculate D2E/DX2 analytically ! ! D29 D(4,9,15,16) -91.2009 calculate D2E/DX2 analytically ! ! D30 D(5,9,15,12) 67.3595 calculate D2E/DX2 analytically ! ! D31 D(5,9,15,16) -92.3213 calculate D2E/DX2 analytically ! ! D32 D(10,9,15,12) -35.788 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,16) 164.5312 calculate D2E/DX2 analytically ! ! D34 D(11,9,15,12) 177.781 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,16) 18.1002 calculate D2E/DX2 analytically ! ! D36 D(14,12,13,3) -80.2196 calculate D2E/DX2 analytically ! ! D37 D(15,12,13,3) 131.7679 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,9) -68.4633 calculate D2E/DX2 analytically ! ! D39 D(1,12,15,16) 91.2184 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,9) -177.7798 calculate D2E/DX2 analytically ! ! D41 D(13,12,15,16) -18.0981 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,9) 35.8223 calculate D2E/DX2 analytically ! ! D43 D(14,12,15,16) -164.496 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 1.345734 0.313543 1.891428 2 1 0 1.387525 1.386017 1.936894 3 1 0 2.287968 -0.166761 2.089583 4 6 0 -1.063756 0.242145 1.980544 5 1 0 -1.958866 -0.292175 2.247019 6 1 0 -1.165044 1.310412 2.030913 7 6 0 0.170998 -0.328457 2.263048 8 1 0 0.209602 -1.385582 2.459128 9 6 0 -1.134102 0.102435 -0.033508 10 1 0 -1.175274 -0.970074 -0.078497 11 1 0 -2.076629 0.582148 -0.231732 12 6 0 1.275391 0.174565 -0.122553 13 1 0 2.170294 0.709435 -0.388735 14 1 0 1.377244 -0.893639 -0.173382 15 6 0 0.040369 0.744851 -0.405059 16 1 0 0.001503 1.801956 -0.601186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075994 1.801453 0.000000 4 C 2.412195 2.705389 3.378336 0.000000 5 H 3.378420 3.756440 4.251602 1.075978 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801428 7 C 1.389342 2.127378 2.130211 1.389249 2.130234 8 H 2.121346 3.056467 2.437559 2.121315 2.437782 9 C 3.146353 3.447995 4.036156 2.020117 2.456981 10 H 3.447283 4.022550 4.164125 2.391978 2.545896 11 H 4.036400 4.165274 4.999908 2.456761 2.631067 12 C 2.019996 2.391969 2.456698 3.146298 4.036476 13 H 2.456781 2.545397 2.631279 4.036202 5.000039 14 H 2.392013 3.106478 2.545346 3.447881 4.165301 15 C 2.676538 2.776809 3.479365 2.676360 3.479350 16 H 3.199290 2.921628 4.042773 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074242 0.000000 11 H 2.545765 3.479217 4.042219 1.075999 1.801476 12 C 3.447215 2.676529 3.199225 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705289 2.555424 15 C 2.776120 2.878862 3.573647 1.389291 2.127299 16 H 2.920684 3.573685 4.423711 2.121374 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378473 0.000000 13 H 4.251730 1.076007 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121387 2.437702 3.056454 1.075847 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 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909375 4.0346777 2.4721927 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 231.7719351666 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\hd1311\Desktop\Y3physical computational lab\HDchair_ts_b.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) = -231.619322390 A.U. after 1 cycles NFock= 1 Conv=0.65D-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= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.01D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-11 2.37D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.22D-12 4.77D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-14 7.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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= 4.85D-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= 1.84D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 302 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10058 -1.03223 -0.95525 -0.87199 Alpha occ. eigenvalues -- -0.76462 -0.74768 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47905 -0.33718 -0.28100 Alpha virt. eigenvalues -- 0.14409 0.20690 0.28004 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41866 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57311 0.57348 0.88002 0.88850 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12124 1.14703 1.20026 Alpha virt. eigenvalues -- 1.26125 1.28943 1.29570 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40633 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45982 1.48868 1.61256 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77713 1.95864 2.00075 2.28232 2.30841 Alpha virt. eigenvalues -- 2.75458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373336 0.397083 0.387636 -0.112921 0.003386 0.000552 2 H 0.397083 0.474401 -0.024077 0.000553 -0.000042 0.001857 3 H 0.387636 -0.024077 0.471763 0.003388 -0.000062 -0.000042 4 C -0.112921 0.000553 0.003388 5.373420 0.387645 0.397095 5 H 0.003386 -0.000042 -0.000062 0.387645 0.471714 -0.024077 6 H 0.000552 0.001857 -0.000042 0.397095 -0.024077 0.474425 7 C 0.438428 -0.049713 -0.044474 0.438484 -0.044458 -0.049748 8 H -0.042368 0.002273 -0.002377 -0.042371 -0.002376 0.002275 9 C -0.018451 0.000461 0.000187 0.093208 -0.010553 -0.021024 10 H 0.000461 -0.000005 -0.000011 -0.021027 -0.000563 0.000961 11 H 0.000187 -0.000011 0.000000 -0.010559 -0.000293 -0.000563 12 C 0.093350 -0.021029 -0.010566 -0.018451 0.000187 0.000462 13 H -0.010566 -0.000564 -0.000293 0.000187 0.000000 -0.000011 14 H -0.021028 0.000960 -0.000564 0.000461 -0.000011 -0.000005 15 C -0.055864 -0.006391 0.001085 -0.055884 0.001084 -0.006400 16 H 0.000218 0.000398 -0.000016 0.000214 -0.000016 0.000399 7 8 9 10 11 12 1 C 0.438428 -0.042368 -0.018451 0.000461 0.000187 0.093350 2 H -0.049713 0.002273 0.000461 -0.000005 -0.000011 -0.021029 3 H -0.044474 -0.002377 0.000187 -0.000011 0.000000 -0.010566 4 C 0.438484 -0.042371 0.093208 -0.021027 -0.010559 -0.018451 5 H -0.044458 -0.002376 -0.010553 -0.000563 -0.000293 0.000187 6 H -0.049748 0.002275 -0.021024 0.000961 -0.000563 0.000462 7 C 5.303853 0.407688 -0.055879 -0.006401 0.001084 -0.055865 8 H 0.407688 0.468724 0.000214 0.000400 -0.000016 0.000218 9 C -0.055879 0.000214 5.373366 0.397093 0.387636 -0.112918 10 H -0.006401 0.000400 0.397093 0.474387 -0.024072 0.000554 11 H 0.001084 -0.000016 0.387636 -0.024072 0.471711 0.003386 12 C -0.055865 0.000218 -0.112918 0.000554 0.003386 5.373338 13 H 0.001085 -0.000016 0.003387 -0.000042 -0.000062 0.387634 14 H -0.006391 0.000398 0.000553 0.001856 -0.000042 0.397083 15 C -0.052698 0.000010 0.438512 -0.049726 -0.044456 0.438410 16 H 0.000010 0.000004 -0.042360 0.002273 -0.002374 -0.042361 13 14 15 16 1 C -0.010566 -0.021028 -0.055864 0.000218 2 H -0.000564 0.000960 -0.006391 0.000398 3 H -0.000293 -0.000564 0.001085 -0.000016 4 C 0.000187 0.000461 -0.055884 0.000214 5 H 0.000000 -0.000011 0.001084 -0.000016 6 H -0.000011 -0.000005 -0.006400 0.000399 7 C 0.001085 -0.006391 -0.052698 0.000010 8 H -0.000016 0.000398 0.000010 0.000004 9 C 0.003387 0.000553 0.438512 -0.042360 10 H -0.000042 0.001856 -0.049726 0.002273 11 H -0.000062 -0.000042 -0.044456 -0.002374 12 C 0.387634 0.397083 0.438410 -0.042361 13 H 0.471761 -0.024081 -0.044463 -0.002376 14 H -0.024081 0.474415 -0.049723 0.002273 15 C -0.044463 -0.049723 5.303849 0.407685 16 H -0.002376 0.002273 0.407685 0.468696 Mulliken charges: 1 1 C -0.433440 2 H 0.223847 3 H 0.218424 4 C -0.433441 5 H 0.218436 6 H 0.223845 7 C -0.225006 8 H 0.207321 9 C -0.433430 10 H 0.223861 11 H 0.218446 12 C -0.433431 13 H 0.218420 14 H 0.223845 15 C -0.225031 16 H 0.207334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 4 C 0.008840 7 C -0.017685 9 C 0.008877 12 C 0.008834 15 C -0.017697 APT charges: 1 1 C 0.084204 2 H -0.009727 3 H 0.018041 4 C 0.084223 5 H 0.018094 6 H -0.009743 7 C -0.212602 8 H 0.027489 9 C 0.084167 10 H -0.009710 11 H 0.018108 12 C 0.084254 13 H 0.018034 14 H -0.009741 15 C -0.212595 16 H 0.027504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092517 4 C 0.092574 7 C -0.185113 9 C 0.092566 12 C 0.092547 15 C -0.185091 Electronic spatial extent (au): = 569.8052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6416 ZZ= -36.8764 XY= -0.0007 XZ= 2.0253 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3238 ZZ= 2.0891 XY= -0.0007 XZ= 2.0253 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0048 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0012 XXZ= 0.0005 XZZ= 0.0002 YZZ= -0.0021 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5524 YYYY= -308.1760 ZZZZ= -86.5078 XXXY= -0.0055 XXXZ= 13.2299 YYYX= -0.0040 YYYZ= 0.0015 ZZZX= 2.6577 ZZZY= -0.0008 XXYY= -111.4618 XXZZ= -73.4511 YYZZ= -68.8288 XXYZ= 0.0008 YYXZ= 4.0232 ZZXY= 0.0003 N-N= 2.317719351666D+02 E-N=-1.001884700916D+03 KE= 2.312269014445D+02 Exact polarizability: 64.158 0.000 70.930 5.809 0.000 49.765 Approx polarizability: 63.873 0.000 69.178 7.405 0.000 45.881 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 --- -817.9537 -3.6579 -2.7064 -0.0007 0.0007 0.0008 Low frequencies --- 4.2169 209.6339 396.2534 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0574213 2.5587492 0.4530079 Diagonal vibrational hyperpolarizability: 0.0115353 -0.0395534 0.0015272 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 -- -817.9537 209.6338 396.2534 Red. masses -- 9.8889 2.2188 6.7655 Frc consts -- 3.8981 0.0575 0.6259 IR Inten -- 5.8842 1.5779 0.0000 Raman Activ -- 0.0001 0.0000 16.8797 Depolar (P) -- 0.2271 0.4709 0.3855 Depolar (U) -- 0.3702 0.6403 0.5565 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 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 5 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 6 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 7 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 14 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 15 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 16 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 4 5 6 A A A Frequencies -- 419.2928 422.1504 497.2033 Red. masses -- 4.3761 1.9980 1.8037 Frc consts -- 0.4533 0.2098 0.2627 IR Inten -- 0.0000 6.3522 0.0000 Raman Activ -- 17.2026 0.0002 3.8748 Depolar (P) -- 0.7500 0.7499 0.5420 Depolar (U) -- 0.8571 0.8571 0.7030 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 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 6 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 7 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 15 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 16 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 528.2226 574.9795 876.2405 Red. masses -- 1.5774 2.6376 1.6029 Frc consts -- 0.2593 0.5138 0.7251 IR Inten -- 1.2931 0.0000 171.8604 Raman Activ -- 0.0000 36.2562 0.0212 Depolar (P) -- 0.7121 0.7496 0.7220 Depolar (U) -- 0.8318 0.8568 0.8385 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 0.03 0.01 2 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.15 -0.03 0.03 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.38 -0.03 -0.12 4 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.38 0.03 -0.12 6 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.15 0.03 0.03 7 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.35 0.00 -0.18 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.13 -0.03 0.03 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.35 -0.03 -0.11 12 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 13 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.35 0.03 -0.11 14 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 15 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 16 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.31 0.00 -0.17 10 11 12 A A A Frequencies -- 876.7433 905.3383 909.7281 Red. masses -- 1.3917 1.1816 1.1449 Frc consts -- 0.6303 0.5706 0.5583 IR Inten -- 0.3736 30.2322 0.0008 Raman Activ -- 9.7179 0.0001 0.7426 Depolar (P) -- 0.7218 0.6254 0.7500 Depolar (U) -- 0.8385 0.7695 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 2 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 3 1 -0.29 -0.02 0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 4 6 0.00 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 5 1 -0.29 0.02 0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 6 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 7 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 8 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 11 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 12 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 13 1 0.32 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 14 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 15 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 16 1 0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 1019.2407 1087.0631 1097.0793 Red. masses -- 1.2973 1.9471 1.2732 Frc consts -- 0.7941 1.3556 0.9029 IR Inten -- 3.4540 0.0000 38.2950 Raman Activ -- 0.0000 36.5453 0.0000 Depolar (P) -- 0.1122 0.1283 0.5183 Depolar (U) -- 0.2017 0.2275 0.6827 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 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 3 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 4 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 5 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 6 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 7 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 8 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 11 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 12 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 13 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 14 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 15 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 16 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 16 17 18 A A A Frequencies -- 1107.4420 1135.3074 1137.4866 Red. masses -- 1.0523 1.7030 1.0262 Frc consts -- 0.7604 1.2933 0.7823 IR Inten -- 0.0003 4.2940 2.7811 Raman Activ -- 3.5658 0.0000 0.0000 Depolar (P) -- 0.7500 0.6098 0.5772 Depolar (U) -- 0.8571 0.7576 0.7319 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 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 -0.24 0.12 -0.06 4 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 5 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 6 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 7 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 8 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 13 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 14 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 15 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 16 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 19 20 21 A A A Frequencies -- 1164.9892 1222.1444 1247.5178 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0054 1.0305 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0081 12.6609 7.7053 Depolar (P) -- 0.6653 0.0867 0.7500 Depolar (U) -- 0.7990 0.1596 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 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 5 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 6 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 7 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 8 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 11 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.06 -0.09 12 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 13 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 14 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 15 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 16 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1267.3162 1367.7021 1391.5290 Red. masses -- 1.3421 1.4594 1.8717 Frc consts -- 1.2700 1.6085 2.1354 IR Inten -- 6.2165 2.9370 0.0000 Raman Activ -- 0.0000 0.0001 23.9161 Depolar (P) -- 0.6999 0.4943 0.2109 Depolar (U) -- 0.8234 0.6616 0.3484 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 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 7 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 15 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.7116 1414.4016 1575.1137 Red. masses -- 1.3659 1.9619 1.4011 Frc consts -- 1.6039 2.3124 2.0480 IR Inten -- 0.0003 1.1695 4.8985 Raman Activ -- 26.1065 0.0073 0.0000 Depolar (P) -- 0.7500 0.7476 0.3776 Depolar (U) -- 0.8571 0.8556 0.5482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 0.04 -0.02 0.08 0.02 0.01 0.02 2 1 0.08 -0.20 0.04 0.12 -0.38 0.04 0.00 0.14 0.03 3 1 -0.05 -0.03 0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 4 6 -0.03 -0.05 -0.05 0.05 0.03 0.08 -0.02 0.01 -0.02 5 1 0.04 -0.03 -0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 6 1 -0.07 -0.19 -0.04 0.12 0.38 0.05 0.00 0.14 -0.03 7 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 8 1 0.00 0.62 0.00 -0.03 -0.01 -0.17 0.00 0.50 0.00 9 6 -0.03 0.05 -0.05 0.04 -0.03 0.08 0.02 0.01 0.02 10 1 -0.07 0.19 -0.04 0.12 -0.38 0.05 0.00 0.14 0.03 11 1 0.04 0.03 -0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 12 6 0.03 0.05 0.05 0.04 0.02 0.08 -0.02 0.01 -0.02 13 1 -0.05 0.03 0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 14 1 0.08 0.20 0.04 0.12 0.38 0.04 0.00 0.14 -0.03 15 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 16 1 0.00 -0.62 0.00 -0.03 0.01 -0.17 0.00 0.50 0.00 28 29 30 A A A Frequencies -- 1605.9085 1677.6760 1679.4584 Red. masses -- 1.2445 1.4316 1.2230 Frc consts -- 1.8910 2.3740 2.0325 IR Inten -- 0.0000 0.2007 11.5501 Raman Activ -- 18.3030 0.0007 0.0000 Depolar (P) -- 0.7500 0.7462 0.7495 Depolar (U) -- 0.8571 0.8546 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.32 0.05 3 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 4 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.32 6 1 0.08 -0.26 0.01 0.11 -0.34 0.03 0.07 -0.33 0.05 7 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 8 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.08 0.26 0.01 -0.11 -0.34 -0.03 0.07 0.32 0.05 11 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 13 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 14 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 15 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 16 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1680.6966 1731.8562 3299.1801 Red. masses -- 1.2184 2.5138 1.0604 Frc consts -- 2.0278 4.4423 6.8003 IR Inten -- 0.0000 0.0000 18.7919 Raman Activ -- 18.7490 3.3070 0.6364 Depolar (P) -- 0.7470 0.7500 0.7339 Depolar (U) -- 0.8552 0.8571 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 2 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.29 3 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.12 -0.35 -0.18 4 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 5 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.09 0.28 -0.14 6 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.22 7 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 8 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.25 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.22 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.10 -0.29 -0.15 12 6 0.01 0.06 0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 13 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.12 0.36 -0.19 14 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.05 0.01 0.29 15 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 16 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 34 35 36 A A A Frequencies -- 3299.6612 3303.9975 3306.0226 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7926 6.8391 6.8073 IR Inten -- 0.2449 0.0249 42.1145 Raman Activ -- 48.0672 149.4088 0.0723 Depolar (P) -- 0.7500 0.2671 0.3604 Depolar (U) -- 0.8571 0.4216 0.5298 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 1 0.05 -0.01 0.29 0.04 -0.01 0.24 0.05 -0.02 0.33 3 1 -0.10 -0.28 -0.15 -0.11 -0.30 -0.16 -0.11 -0.30 -0.16 4 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 5 1 0.12 -0.35 0.18 -0.10 0.29 -0.15 0.11 -0.32 0.17 6 1 -0.06 -0.01 -0.34 0.04 0.01 0.23 -0.06 -0.02 -0.34 7 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 8 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 -0.01 9 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.06 0.01 -0.35 -0.04 0.01 -0.22 0.06 -0.02 0.34 11 1 0.12 0.36 0.19 0.10 0.28 0.15 -0.11 -0.31 -0.16 12 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 13 1 -0.10 0.28 -0.15 0.10 -0.30 0.16 0.11 -0.30 0.16 14 1 0.05 0.01 0.29 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 15 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 -0.01 0.00 -0.03 -0.14 0.00 -0.35 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3316.9127 3319.4830 3372.4420 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0510 7.0354 7.4690 IR Inten -- 26.5123 0.0003 6.2541 Raman Activ -- 0.0020 319.5767 0.0200 Depolar (P) -- 0.1025 0.1420 0.6661 Depolar (U) -- 0.1860 0.2486 0.7996 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 1 0.04 -0.01 0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 3 1 -0.02 -0.07 -0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.02 0.04 5 1 -0.02 0.07 -0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 6 1 0.04 0.01 0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.35 7 6 0.02 0.00 0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 8 1 -0.23 0.00 -0.58 0.21 0.00 0.52 0.00 0.00 0.00 9 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.04 -0.01 0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 11 1 -0.02 -0.07 -0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 13 1 -0.02 0.07 -0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 14 1 0.04 0.01 0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 15 6 0.02 0.00 0.05 0.02 0.00 0.05 0.00 0.00 0.00 16 1 -0.23 0.00 -0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0811 3378.4271 3382.9525 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4992 IR Inten -- 0.0036 0.0073 43.2745 Raman Activ -- 124.8748 93.1300 0.0216 Depolar (P) -- 0.6430 0.7500 0.6895 Depolar (U) -- 0.7827 0.8571 0.8162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 -0.04 2 1 0.06 -0.03 0.34 -0.06 0.03 -0.38 0.06 -0.03 0.36 3 1 0.09 0.28 0.14 -0.10 -0.28 -0.13 0.09 0.27 0.13 4 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 5 1 0.09 -0.28 0.14 0.10 -0.28 0.13 0.09 -0.27 0.13 6 1 0.06 0.03 0.34 0.06 0.03 0.37 0.06 0.03 0.37 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 0.16 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 10 1 -0.06 0.03 -0.36 0.05 -0.03 0.36 0.06 -0.03 0.36 11 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 0.09 0.27 0.13 12 6 0.01 -0.02 0.04 0.01 -0.02 0.04 -0.01 0.02 -0.04 13 1 -0.09 0.28 -0.13 -0.10 0.28 -0.14 0.09 -0.26 0.13 14 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 0.05 0.03 0.36 15 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 393.10952 447.30740 730.01638 X 0.99990 -0.00005 0.01381 Y 0.00005 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19363 0.11865 Rotational constants (GHZ): 4.59094 4.03468 2.47219 1 imaginary frequencies ignored. Zero-point vibrational energy 400716.6 (Joules/Mol) 95.77357 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 570.12 603.27 607.38 715.36 (Kelvin) 759.99 827.27 1260.71 1261.44 1302.58 1308.89 1466.46 1564.04 1578.45 1593.36 1633.45 1636.59 1676.16 1758.39 1794.90 1823.38 1967.82 2002.10 2031.14 2035.01 2266.23 2310.54 2413.80 2416.36 2418.14 2491.75 4746.78 4747.47 4753.71 4756.62 4772.29 4775.99 4852.19 4860.30 4860.80 4867.31 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.884 7.775 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810733D-57 -57.091122 -131.457167 Total V=0 0.129213D+14 13.111307 30.189901 Vib (Bot) 0.216276D-69 -69.664992 -160.409572 Vib (Bot) 1 0.947583D+00 -0.023383 -0.053841 Vib (Bot) 2 0.451034D+00 -0.345791 -0.796212 Vib (Bot) 3 0.419001D+00 -0.377785 -0.869881 Vib (Bot) 4 0.415256D+00 -0.381684 -0.878860 Vib (Bot) 5 0.331375D+00 -0.479681 -1.104505 Vib (Bot) 6 0.303269D+00 -0.518172 -1.193135 Vib (Bot) 7 0.266353D+00 -0.574542 -1.322932 Vib (V=0) 0.344697D+01 0.537437 1.237496 Vib (V=0) 1 0.157141D+01 0.196289 0.451971 Vib (V=0) 2 0.117337D+01 0.069436 0.159883 Vib (V=0) 3 0.115235D+01 0.061585 0.141804 Vib (V=0) 4 0.114995D+01 0.060680 0.139720 Vib (V=0) 5 0.109984D+01 0.041330 0.095166 Vib (V=0) 6 0.108478D+01 0.035343 0.081381 Vib (V=0) 7 0.106652D+01 0.027969 0.064400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128254D+06 5.108073 11.761772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005331 -0.000031093 -0.000008981 2 1 -0.000007945 -0.000007035 0.000012502 3 1 0.000001340 -0.000000176 0.000009407 4 6 0.000004545 0.000008480 0.000068469 5 1 -0.000004561 -0.000021774 -0.000012053 6 1 -0.000011433 0.000001848 0.000004335 7 6 0.000025484 0.000035839 -0.000003149 8 1 -0.000002292 0.000005457 0.000013945 9 6 0.000004991 0.000038660 -0.000030746 10 1 -0.000001678 0.000004377 -0.000019389 11 1 0.000011800 0.000007872 -0.000008146 12 6 -0.000008589 0.000027726 -0.000008733 13 1 -0.000011952 0.000005208 -0.000000678 14 1 -0.000006380 0.000005287 -0.000005071 15 6 0.000007084 -0.000074162 -0.000004464 16 1 -0.000005744 -0.000006514 -0.000007248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074162 RMS 0.000019997 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045375 RMS 0.000010018 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 --- -0.05421 0.00545 0.01042 0.01093 0.01252 Eigenvalues --- 0.01556 0.02045 0.02553 0.02682 0.02985 Eigenvalues --- 0.03442 0.04266 0.04836 0.05230 0.05710 Eigenvalues --- 0.06251 0.06406 0.06700 0.07357 0.07598 Eigenvalues --- 0.08286 0.09270 0.10144 0.11736 0.13877 Eigenvalues --- 0.14553 0.15361 0.16432 0.34177 0.35011 Eigenvalues --- 0.36483 0.36680 0.38861 0.38932 0.39171 Eigenvalues --- 0.39532 0.39578 0.39680 0.39745 0.45914 Eigenvalues --- 0.51504 0.54385 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R5 D16 1 -0.46286 0.42089 -0.23457 0.21602 0.17763 D17 D40 D41 D37 R9 1 0.17416 0.16463 0.14983 -0.14481 0.14166 Angle between quadratic step and forces= 59.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036829 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62548 -0.00002 0.00000 -0.00014 -0.00014 2.62534 R4 3.81724 0.00002 0.00000 0.00082 0.00082 3.81806 R5 4.64264 0.00000 0.00000 0.00067 0.00067 4.64331 R6 4.97240 0.00001 0.00000 0.00077 0.00077 4.97317 R7 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R10 3.81747 0.00005 0.00000 0.00059 0.00059 3.81806 R11 4.64302 0.00001 0.00000 0.00029 0.00029 4.64331 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R15 2.62538 -0.00004 0.00000 -0.00004 -0.00004 2.62534 R16 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R17 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R18 2.62551 -0.00003 0.00000 -0.00017 -0.00017 2.62534 R19 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 A1 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A2 2.07476 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A3 1.68327 0.00001 0.00000 -0.00011 -0.00011 1.68316 A4 1.43573 0.00001 0.00000 -0.00005 -0.00005 1.43568 A5 2.07704 0.00001 0.00000 0.00003 0.00003 2.07707 A6 1.75524 0.00000 0.00000 0.00005 0.00005 1.75528 A7 1.77772 0.00000 0.00000 -0.00009 -0.00009 1.77762 A8 2.22244 0.00000 0.00000 -0.00016 -0.00016 2.22228 A9 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A10 2.07723 0.00001 0.00000 -0.00016 -0.00016 2.07707 A11 2.07454 0.00000 0.00000 0.00020 0.00020 2.07474 A12 1.68327 0.00000 0.00000 -0.00011 -0.00011 1.68316 A13 1.77755 -0.00001 0.00000 0.00007 0.00007 1.77762 A14 2.10287 0.00000 0.00000 0.00027 0.00027 2.10314 A15 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06283 A16 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A17 1.68317 0.00001 0.00000 -0.00001 -0.00001 1.68316 A18 1.75518 0.00001 0.00000 0.00011 0.00011 1.75528 A19 1.77748 0.00000 0.00000 0.00014 0.00014 1.77762 A20 1.43605 0.00001 0.00000 -0.00036 -0.00036 1.43569 A21 1.51933 0.00001 0.00000 0.00048 0.00048 1.51981 A22 2.22216 0.00000 0.00000 0.00011 0.00011 2.22228 A23 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A24 2.07471 -0.00001 0.00000 0.00003 0.00003 2.07474 A25 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07707 A26 1.68332 0.00000 0.00000 -0.00016 -0.00016 1.68316 A27 1.77771 0.00001 0.00000 -0.00009 -0.00009 1.77762 A28 1.98639 0.00001 0.00000 0.00013 0.00013 1.98651 A29 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A30 2.07466 -0.00001 0.00000 0.00008 0.00008 2.07474 A31 1.20110 0.00001 0.00000 0.00006 0.00006 1.20116 A32 2.10283 0.00002 0.00000 0.00032 0.00032 2.10314 A33 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A34 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 D1 0.62527 0.00001 0.00000 -0.00024 -0.00024 0.62503 D2 -2.87107 0.00000 0.00000 0.00004 0.00004 -2.87103 D3 -3.10263 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D4 -0.31579 -0.00001 0.00000 0.00022 0.00022 -0.31556 D5 -1.19483 0.00000 0.00000 -0.00004 -0.00004 -1.19487 D6 1.59201 0.00000 0.00000 0.00024 0.00024 1.59224 D7 -1.17478 0.00001 0.00000 -0.00004 -0.00004 -1.17482 D8 1.61206 0.00001 0.00000 0.00025 0.00025 1.61230 D9 3.00677 0.00001 0.00000 0.00013 0.00013 3.00690 D10 -1.15853 0.00000 0.00000 0.00014 0.00014 -1.15839 D11 0.98657 0.00000 0.00000 0.00008 0.00008 0.98664 D12 3.10445 0.00000 0.00000 0.00009 0.00009 3.10453 D13 -1.15845 -0.00001 0.00000 0.00005 0.00005 -1.15839 D14 0.95944 -0.00001 0.00000 0.00006 0.00006 0.95950 D15 0.82280 0.00000 0.00000 0.00005 0.00005 0.82285 D16 3.10318 -0.00003 0.00000 -0.00049 -0.00049 3.10268 D17 0.31636 -0.00002 0.00000 -0.00079 -0.00079 0.31556 D18 -0.62477 0.00000 0.00000 -0.00026 -0.00026 -0.62503 D19 2.87160 0.00000 0.00000 -0.00056 -0.00056 2.87103 D20 1.19516 0.00000 0.00000 -0.00028 -0.00028 1.19488 D21 -1.59167 0.00000 0.00000 -0.00058 -0.00058 -1.59224 D22 -3.00788 0.00000 0.00000 0.00098 0.00098 -3.00690 D23 -0.98767 0.00001 0.00000 0.00103 0.00103 -0.98664 D24 1.15748 0.00001 0.00000 0.00092 0.00092 1.15839 D25 1.15761 0.00000 0.00000 0.00079 0.00079 1.15839 D26 -3.10537 0.00001 0.00000 0.00083 0.00083 -3.10454 D27 -0.96022 0.00001 0.00000 0.00072 0.00072 -0.95950 D28 1.19520 -0.00001 0.00000 -0.00032 -0.00032 1.19488 D29 -1.59176 0.00000 0.00000 -0.00049 -0.00049 -1.59224 D30 1.17565 -0.00001 0.00000 -0.00083 -0.00083 1.17482 D31 -1.61131 -0.00001 0.00000 -0.00099 -0.00099 -1.61230 D32 -0.62462 -0.00001 0.00000 -0.00041 -0.00041 -0.62503 D33 2.87161 -0.00001 0.00000 -0.00058 -0.00058 2.87104 D34 3.10286 0.00000 0.00000 -0.00018 -0.00018 3.10268 D35 0.31591 0.00000 0.00000 -0.00034 -0.00034 0.31556 D36 -1.40010 0.00000 0.00000 0.00009 0.00009 -1.40001 D37 2.29978 0.00000 0.00000 -0.00023 -0.00023 2.29956 D38 -1.19491 0.00000 0.00000 0.00004 0.00004 -1.19487 D39 1.59206 0.00000 0.00000 0.00018 0.00018 1.59224 D40 -3.10284 0.00001 0.00000 0.00016 0.00016 -3.10268 D41 -0.31587 0.00000 0.00000 0.00031 0.00031 -0.31556 D42 0.62522 0.00001 0.00000 -0.00018 -0.00018 0.62503 D43 -2.87100 0.00000 0.00000 -0.00004 -0.00004 -2.87103 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-8.763469D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.02 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4568 -DE/DX = 0.0 ! ! R6 R(3,13) 2.6313 -DE/DX = 0.0 ! ! R7 R(4,5) 1.076 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3892 -DE/DX = 0.0 ! ! R10 R(4,9) 2.0201 -DE/DX = 0.0 ! ! R11 R(5,9) 2.457 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,15) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.076 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R18 R(12,15) 1.3894 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8748 -DE/DX = 0.0 ! ! A3 A(2,1,12) 96.4444 -DE/DX = 0.0 ! ! A4 A(2,1,13) 82.2615 -DE/DX = 0.0 ! ! A5 A(3,1,7) 119.0057 -DE/DX = 0.0 ! ! A6 A(3,1,12) 100.5676 -DE/DX = 0.0 ! ! A7 A(7,1,12) 101.8556 -DE/DX = 0.0 ! ! A8 A(7,1,13) 127.3365 -DE/DX = 0.0 ! ! A9 A(5,4,6) 113.8146 -DE/DX = 0.0 ! ! A10 A(5,4,7) 119.0168 -DE/DX = 0.0 ! ! A11 A(6,4,7) 118.8626 -DE/DX = 0.0 ! ! A12 A(6,4,9) 96.4444 -DE/DX = 0.0 ! ! A13 A(7,4,9) 101.8461 -DE/DX = 0.0 ! ! A14 A(1,7,4) 120.4855 -DE/DX = 0.0 ! ! A15 A(1,7,8) 118.194 -DE/DX = 0.0 ! ! A16 A(4,7,8) 118.1988 -DE/DX = 0.0 ! ! A17 A(4,9,10) 96.4385 -DE/DX = 0.0 ! ! A18 A(4,9,11) 100.5643 -DE/DX = 0.0 ! ! A19 A(4,9,15) 101.8423 -DE/DX = 0.0 ! ! A20 A(5,9,10) 82.2794 -DE/DX = 0.0 ! ! A21 A(5,9,11) 87.051 -DE/DX = 0.0 ! ! A22 A(5,9,15) 127.3206 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.8174 -DE/DX = 0.0 ! ! A24 A(10,9,15) 118.8724 -DE/DX = 0.0 ! ! A25 A(11,9,15) 119.0182 -DE/DX = 0.0 ! ! A26 A(1,12,14) 96.4472 -DE/DX = 0.0 ! ! A27 A(1,12,15) 101.8555 -DE/DX = 0.0 ! ! A28 A(13,12,14) 113.8116 -DE/DX = 0.0 ! ! A29 A(13,12,15) 119.01 -DE/DX = 0.0 ! ! A30 A(14,12,15) 118.8695 -DE/DX = 0.0 ! ! A31 A(3,13,12) 68.818 -DE/DX = 0.0 ! ! A32 A(9,15,12) 120.4831 -DE/DX = 0.0 ! ! A33 A(9,15,16) 118.2009 -DE/DX = 0.0 ! ! A34 A(12,15,16) 118.1965 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 35.8255 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -164.5004 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.7673 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -18.0933 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -68.4587 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 91.2153 -DE/DX = 0.0 ! ! D7 D(13,1,7,4) -67.31 -DE/DX = 0.0 ! ! D8 D(13,1,7,8) 92.3641 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) 172.2754 -DE/DX = 0.0 ! ! D10 D(2,1,12,15) -66.3789 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.526 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.8717 -DE/DX = 0.0 ! ! D13 D(7,1,12,14) -66.3741 -DE/DX = 0.0 ! ! D14 D(7,1,12,15) 54.9716 -DE/DX = 0.0 ! ! D15 D(12,3,13,1) 47.1431 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.7991 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 18.126 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -35.7966 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 164.5303 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 68.4773 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -91.1957 -DE/DX = 0.0 ! ! D22 D(6,4,9,10) -172.3389 -DE/DX = 0.0 ! ! D23 D(6,4,9,11) -56.5892 -DE/DX = 0.0 ! ! D24 D(6,4,9,15) 66.3185 -DE/DX = 0.0 ! ! D25 D(7,4,9,10) 66.3259 -DE/DX = 0.0 ! ! D26 D(7,4,9,11) -177.9244 -DE/DX = 0.0 ! ! D27 D(7,4,9,15) -55.0167 -DE/DX = 0.0 ! ! D28 D(4,9,15,12) 68.4799 -DE/DX = 0.0 ! ! D29 D(4,9,15,16) -91.2009 -DE/DX = 0.0 ! ! D30 D(5,9,15,12) 67.3595 -DE/DX = 0.0 ! ! D31 D(5,9,15,16) -92.3213 -DE/DX = 0.0 ! ! D32 D(10,9,15,12) -35.788 -DE/DX = 0.0 ! ! D33 D(10,9,15,16) 164.5312 -DE/DX = 0.0 ! ! D34 D(11,9,15,12) 177.781 -DE/DX = 0.0 ! ! D35 D(11,9,15,16) 18.1002 -DE/DX = 0.0 ! ! D36 D(14,12,13,3) -80.2196 -DE/DX = 0.0 ! ! D37 D(15,12,13,3) 131.7679 -DE/DX = 0.0 ! ! D38 D(1,12,15,9) -68.4633 -DE/DX = 0.0 ! ! D39 D(1,12,15,16) 91.2184 -DE/DX = 0.0 ! ! D40 D(13,12,15,9) -177.7798 -DE/DX = 0.0 ! ! D41 D(13,12,15,16) -18.0981 -DE/DX = 0.0 ! ! D42 D(14,12,15,9) 35.8223 -DE/DX = 0.0 ! ! D43 D(14,12,15,16) -164.496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|HD1311|07-Feb-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.3457344826,0.3135433484,1.8914280174|H,1.38 75250722,1.3860173771,1.9368940712|H,2.2879684758,-0.166761193,2.08958 34132|C,-1.0637559742,0.2421452355,1.9805435655|H,-1.9588661966,-0.292 1748001,2.247018515|H,-1.1650438611,1.3104124067,2.0309133664|C,0.1709 982614,-0.3284569289,2.2630476956|H,0.2096016646,-1.3855816472,2.45912 79797|C,-1.1341020285,0.1024351804,-0.0335083744|H,-1.1752741005,-0.97 00741495,-0.078496903|H,-2.0766288658,0.5821483533,-0.2317317515|C,1.2 753911463,0.174564976,-0.1225533106|H,2.1702944806,0.7094348699,-0.388 7353704|H,1.3772437121,-0.8936391879,-0.1733822515|C,0.0403689964,0.74 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 07 15:38:29 2014.